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 3o1u_1_A DATA FIRST_RESID 13 DATA SEQUENCE EPLAAGAVIL RRFAFNAAEQ LIRDINDVAS QSPFRQMVTP GGYTMSVAMT DATA SEQUENCE NCGHLGWTTH RQGYLYSPID PQTNKPWPAM PQSFHNLCQR AATAAGYPDF DATA SEQUENCE QPDACLINRY APGAKLCLHQ DKDEPDLRAP IVSVSLGLPA IFQFGGLKRN DATA SEQUENCE DPLKRLLLEH GDVVVWGGES RLFYHGIQPL KAGFHPLTID CRYNLTFRQA DATA SEQUENCE GK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.611 176.600 0.019 0.000 1.382 13 E CA 0.000 56.410 56.400 0.017 0.000 0.976 13 E CB 0.000 29.712 29.700 0.021 0.000 0.812 14 P HA 0.121 nan 4.420 nan 0.000 0.272 14 P C 0.785 178.104 177.300 0.032 0.000 1.223 14 P CA -0.646 62.465 63.100 0.019 0.000 0.784 14 P CB 0.554 32.267 31.700 0.021 0.000 0.923 15 L N 0.881 122.113 121.223 0.015 0.000 1.990 15 L HA 0.040 4.407 4.340 0.045 0.000 0.213 15 L C 0.665 177.596 176.870 0.101 0.000 1.072 15 L CA 2.395 57.242 54.840 0.013 0.000 0.755 15 L CB -1.019 40.980 42.059 -0.099 0.000 0.889 15 L HN 0.689 nan 8.230 nan 0.000 0.432 16 A N -2.683 120.210 122.820 0.121 0.000 2.515 16 A HA 0.702 5.049 4.320 0.045 0.000 0.292 16 A C -0.830 176.847 177.584 0.155 0.000 1.065 16 A CA -0.413 51.761 52.037 0.228 0.000 0.641 16 A CB -0.317 18.982 19.000 0.498 0.000 1.306 16 A HN 0.532 nan 8.150 nan 0.000 0.441 17 A N -0.223 122.693 122.820 0.159 0.000 2.537 17 A HA 0.505 4.852 4.320 0.045 0.000 0.260 17 A C 1.646 179.267 177.584 0.063 0.000 1.082 17 A CA 1.268 53.358 52.037 0.088 0.000 0.765 17 A CB -1.166 17.885 19.000 0.085 0.000 1.019 17 A HN 2.855 nan 8.150 nan 0.000 0.507 18 G N 0.896 109.732 108.800 0.060 0.000 2.162 18 G HA2 0.169 4.156 3.960 0.045 0.000 0.260 18 G HA3 0.169 4.156 3.960 0.045 0.000 0.260 18 G C 0.366 175.375 174.900 0.182 0.000 0.976 18 G CA 0.536 45.706 45.100 0.116 0.000 0.655 18 G HN 2.282 nan 8.290 nan 0.000 0.533 19 A N -1.152 121.736 122.820 0.113 0.000 2.386 19 A HA 0.964 5.311 4.320 0.045 0.000 0.311 19 A C -0.528 177.061 177.584 0.009 0.000 1.068 19 A CA -0.048 52.033 52.037 0.074 0.000 0.743 19 A CB 2.691 21.698 19.000 0.011 0.000 1.258 19 A HN 1.670 nan 8.150 nan 0.000 0.429 20 V N 3.069 122.970 119.914 -0.021 0.000 3.012 20 V HA 0.629 4.776 4.120 0.045 0.000 0.307 20 V C -1.385 174.665 176.094 -0.073 0.000 1.166 20 V CA -0.615 61.660 62.300 -0.040 0.000 0.974 20 V CB 2.000 33.806 31.823 -0.028 0.000 1.040 20 V HN 0.977 nan 8.190 nan 0.000 0.428 21 I N 6.067 126.599 120.570 -0.064 0.000 2.354 21 I HA 0.543 4.740 4.170 0.045 0.000 0.292 21 I C -1.182 174.910 176.117 -0.041 0.000 0.989 21 I CA -0.685 60.574 61.300 -0.067 0.000 1.188 21 I CB 1.241 39.208 38.000 -0.055 0.000 1.342 21 I HN 0.613 nan 8.210 nan 0.000 0.457 22 L N 8.150 129.345 121.223 -0.047 0.000 2.297 22 L HA 0.496 4.863 4.340 0.045 0.000 0.277 22 L C 0.107 177.026 176.870 0.082 0.000 1.040 22 L CA -0.531 54.321 54.840 0.019 0.000 0.867 22 L CB 0.510 42.531 42.059 -0.064 0.000 1.244 22 L HN 0.548 nan 8.230 nan 0.000 0.433 23 R N 3.916 124.455 120.500 0.066 0.000 2.401 23 R HA 0.221 4.588 4.340 0.045 0.000 0.299 23 R C 0.259 176.607 176.300 0.081 0.000 1.064 23 R CA -0.507 55.626 56.100 0.056 0.000 1.000 23 R CB 0.446 30.764 30.300 0.029 0.000 0.973 23 R HN 0.459 nan 8.270 nan 0.000 0.438 24 R N 1.506 122.059 120.500 0.089 0.000 3.953 24 R HA -0.265 4.102 4.340 0.045 0.000 0.340 24 R C 0.782 177.165 176.300 0.137 0.000 1.195 24 R CA 0.954 57.123 56.100 0.113 0.000 0.929 24 R CB -2.551 27.756 30.300 0.012 0.000 1.402 24 R HN 0.726 nan 8.270 nan 0.000 0.540 25 F N 0.888 120.842 119.950 0.007 0.000 2.154 25 F HA -0.177 4.378 4.527 0.047 0.000 0.301 25 F C 2.095 177.900 175.800 0.008 0.000 1.087 25 F CA 2.310 60.309 58.000 -0.001 0.000 1.274 25 F CB 0.054 39.038 39.000 -0.027 0.000 1.009 25 F HN 0.226 nan 8.300 nan 0.000 0.485 26 A N -1.378 121.553 122.820 0.185 0.000 2.345 26 A HA 0.082 4.429 4.320 0.045 0.000 0.225 26 A C 1.582 179.156 177.584 -0.016 0.000 1.243 26 A CA -0.290 51.790 52.037 0.072 0.000 0.875 26 A CB -1.367 17.661 19.000 0.047 0.000 0.929 26 A HN 0.502 nan 8.150 nan 0.000 0.502 27 F N 1.385 121.269 119.950 -0.110 0.000 2.095 27 F HA -0.249 4.305 4.527 0.045 0.000 0.298 27 F C 1.921 177.702 175.800 -0.032 0.000 1.104 27 F CA 2.432 60.376 58.000 -0.093 0.000 1.232 27 F CB -0.232 38.754 39.000 -0.023 0.000 0.987 27 F HN 0.386 nan 8.300 nan 0.000 0.475 28 N N -0.382 118.409 118.700 0.152 0.000 2.244 28 N HA -0.093 4.674 4.740 0.045 0.000 0.183 28 N C 1.698 177.198 175.510 -0.017 0.000 1.016 28 N CA 0.682 53.777 53.050 0.076 0.000 0.866 28 N CB -0.245 38.276 38.487 0.057 0.000 0.980 28 N HN 0.345 nan 8.380 nan 0.000 0.430 29 A N 0.800 123.599 122.820 -0.034 0.000 2.169 29 A HA 0.286 4.633 4.320 0.045 0.000 0.212 29 A C 2.210 179.774 177.584 -0.033 0.000 1.153 29 A CA 0.706 52.731 52.037 -0.021 0.000 0.756 29 A CB -0.261 18.737 19.000 -0.003 0.000 0.813 29 A HN 0.291 nan 8.150 nan 0.000 0.471 30 A N 0.613 123.374 122.820 -0.098 0.000 1.883 30 A HA -0.231 4.116 4.320 0.045 0.000 0.217 30 A C 1.880 179.465 177.584 0.002 0.000 1.186 30 A CA 1.768 53.749 52.037 -0.094 0.000 0.624 30 A CB -0.525 18.330 19.000 -0.241 0.000 0.822 30 A HN 0.626 nan 8.150 nan 0.000 0.444 31 E N -1.172 119.025 120.200 -0.003 0.000 2.058 31 E HA -0.278 4.099 4.350 0.045 0.000 0.194 31 E C 2.277 178.900 176.600 0.039 0.000 0.997 31 E CA 1.488 57.903 56.400 0.024 0.000 0.801 31 E CB -0.158 29.547 29.700 0.009 0.000 0.746 31 E HN 0.695 nan 8.360 nan 0.000 0.450 32 Q N 1.127 120.950 119.800 0.039 0.000 2.084 32 Q HA -0.120 4.247 4.340 0.045 0.000 0.202 32 Q C 2.076 178.141 176.000 0.108 0.000 0.978 32 Q CA 1.261 57.102 55.803 0.062 0.000 0.844 32 Q CB -0.250 28.524 28.738 0.059 0.000 0.898 32 Q HN 0.279 nan 8.270 nan 0.000 0.426 33 L N -0.339 120.951 121.223 0.113 0.000 2.079 33 L HA -0.194 4.173 4.340 0.045 0.000 0.210 33 L C 2.318 179.288 176.870 0.168 0.000 1.081 33 L CA 1.162 56.111 54.840 0.182 0.000 0.752 33 L CB -0.473 41.596 42.059 0.016 0.000 0.896 33 L HN 0.289 nan 8.230 nan 0.000 0.433 34 I N -0.879 119.733 120.570 0.071 0.000 2.353 34 I HA -0.211 3.986 4.170 0.045 0.000 0.248 34 I C 2.731 178.865 176.117 0.028 0.000 1.119 34 I CA 0.867 62.176 61.300 0.015 0.000 1.417 34 I CB -0.251 37.776 38.000 0.046 0.000 1.078 34 I HN 0.167 nan 8.210 nan 0.000 0.421 35 R N 0.710 121.241 120.500 0.053 0.000 2.091 35 R HA -0.189 4.178 4.340 0.045 0.000 0.238 35 R C 1.750 178.071 176.300 0.034 0.000 1.136 35 R CA 1.691 57.817 56.100 0.042 0.000 0.959 35 R CB -0.366 29.957 30.300 0.039 0.000 0.856 35 R HN 0.372 nan 8.270 nan 0.000 0.437 36 D N 0.416 120.858 120.400 0.070 0.000 2.183 36 D HA -0.056 4.611 4.640 0.045 0.000 0.203 36 D C 1.918 178.209 176.300 -0.016 0.000 0.969 36 D CA 0.779 54.777 54.000 -0.002 0.000 0.842 36 D CB -0.077 40.699 40.800 -0.039 0.000 0.957 36 D HN 0.208 nan 8.370 nan 0.000 0.484 37 I N 1.334 121.989 120.570 0.141 0.000 2.208 37 I HA -0.295 3.902 4.170 0.045 0.000 0.245 37 I C 1.970 178.085 176.117 -0.002 0.000 1.097 37 I CA 0.892 62.243 61.300 0.085 0.000 1.363 37 I CB -0.198 37.735 38.000 -0.112 0.000 1.051 37 I HN -0.038 nan 8.210 nan 0.000 0.413 38 N N 0.584 119.286 118.700 0.004 0.000 2.166 38 N HA -0.215 4.552 4.740 0.045 0.000 0.186 38 N C 1.529 177.044 175.510 0.008 0.000 1.019 38 N CA 1.537 54.610 53.050 0.038 0.000 0.856 38 N CB -0.493 38.023 38.487 0.048 0.000 0.993 38 N HN 0.380 nan 8.380 nan 0.000 0.426 39 D N 0.447 120.833 120.400 -0.023 0.000 2.097 39 D HA -0.069 4.598 4.640 0.045 0.000 0.195 39 D C 1.909 178.167 176.300 -0.070 0.000 0.989 39 D CA 0.581 54.554 54.000 -0.045 0.000 0.827 39 D CB 0.039 40.799 40.800 -0.065 0.000 0.966 39 D HN -0.074 nan 8.370 nan 0.000 0.456 40 V N 0.806 120.655 119.914 -0.108 0.000 2.261 40 V HA -0.228 3.919 4.120 0.045 0.000 0.246 40 V C 2.563 178.594 176.094 -0.105 0.000 1.047 40 V CA 1.908 64.136 62.300 -0.121 0.000 1.015 40 V CB -0.989 30.737 31.823 -0.162 0.000 0.642 40 V HN 0.347 nan 8.190 nan 0.000 0.446 41 A N 0.526 123.264 122.820 -0.137 0.000 2.070 41 A HA -0.184 4.163 4.320 0.045 0.000 0.220 41 A C 2.452 180.011 177.584 -0.041 0.000 1.159 41 A CA 1.936 53.874 52.037 -0.165 0.000 0.656 41 A CB -0.652 18.266 19.000 -0.137 0.000 0.800 41 A HN 0.713 nan 8.150 nan 0.000 0.453 42 S N -1.151 114.539 115.700 -0.016 0.000 2.515 42 S HA -0.125 4.372 4.470 0.045 0.000 0.231 42 S C 1.654 176.249 174.600 -0.009 0.000 0.987 42 S CA 1.273 59.475 58.200 0.004 0.000 0.936 42 S CB -0.166 63.037 63.200 0.005 0.000 0.766 42 S HN 0.721 nan 8.310 nan 0.000 0.528 43 Q N 0.220 120.006 119.800 -0.023 0.000 2.481 43 Q HA 0.335 4.702 4.340 0.045 0.000 0.219 43 Q C 0.053 176.037 176.000 -0.026 0.000 0.920 43 Q CA 0.334 56.122 55.803 -0.025 0.000 0.915 43 Q CB 0.486 29.208 28.738 -0.027 0.000 1.057 43 Q HN 0.364 nan 8.270 nan 0.000 0.581 44 S N 2.355 118.049 115.700 -0.010 0.000 2.516 44 S HA 0.370 4.867 4.470 0.045 0.000 0.268 44 S C -2.542 172.051 174.600 -0.011 0.000 1.251 44 S CA -1.136 57.076 58.200 0.019 0.000 1.153 44 S CB 1.104 64.408 63.200 0.173 0.000 1.009 44 S HN -0.002 nan 8.310 nan 0.000 0.479 45 P HA 0.084 nan 4.420 nan 0.000 0.268 45 P C -0.301 177.006 177.300 0.013 0.000 1.208 45 P CA -0.208 62.899 63.100 0.013 0.000 0.777 45 P CB 0.253 31.993 31.700 0.066 0.000 0.875 46 F N 2.109 122.124 119.950 0.108 0.000 2.572 46 F HA 0.108 4.662 4.527 0.044 0.000 0.370 46 F C 1.725 177.580 175.800 0.092 0.000 1.103 46 F CA 0.769 58.834 58.000 0.108 0.000 1.286 46 F CB 0.363 39.426 39.000 0.106 0.000 1.105 46 F HN 0.206 nan 8.300 nan 0.000 0.583 47 R N 3.644 124.312 120.500 0.280 0.000 2.673 47 R HA 0.346 4.713 4.340 0.045 0.000 0.281 47 R C -1.745 174.654 176.300 0.164 0.000 0.991 47 R CA -0.977 55.235 56.100 0.186 0.000 0.896 47 R CB 1.075 31.460 30.300 0.141 0.000 1.201 47 R HN 0.689 nan 8.270 nan 0.000 0.457 48 Q N 3.252 123.122 119.800 0.116 0.000 2.314 48 Q HA 0.314 4.681 4.340 0.045 0.000 0.257 48 Q C -0.105 175.949 176.000 0.090 0.000 0.975 48 Q CA -0.022 55.835 55.803 0.089 0.000 0.933 48 Q CB 1.364 30.138 28.738 0.060 0.000 1.195 48 Q HN 0.442 nan 8.270 nan 0.000 0.426 49 M N 1.631 121.291 119.600 0.101 0.000 2.241 49 M HA 0.249 4.757 4.480 0.045 0.000 0.335 49 M C -0.332 176.021 176.300 0.087 0.000 1.122 49 M CA -0.484 54.871 55.300 0.092 0.000 1.164 49 M CB 0.940 33.598 32.600 0.096 0.000 1.459 49 M HN 0.261 nan 8.290 nan 0.000 0.461 50 V N 1.261 121.217 119.914 0.070 0.000 2.394 50 V HA 0.265 4.412 4.120 0.045 0.000 0.282 50 V C 0.492 176.638 176.094 0.087 0.000 1.031 50 V CA -0.833 61.508 62.300 0.069 0.000 0.881 50 V CB 1.296 33.135 31.823 0.027 0.000 0.982 50 V HN 0.992 nan 8.190 nan 0.000 0.451 51 T N 3.160 117.793 114.554 0.133 0.000 2.802 51 T HA 0.171 4.548 4.350 0.045 0.000 0.305 51 T C -1.626 173.127 174.700 0.089 0.000 1.053 51 T CA -1.147 61.059 62.100 0.177 0.000 1.058 51 T CB 0.723 69.734 68.868 0.238 0.000 0.988 51 T HN 0.448 nan 8.240 nan 0.000 0.539 52 P HA 0.007 nan 4.420 nan 0.000 0.217 52 P C 1.609 178.900 177.300 -0.015 0.000 1.148 52 P CA 1.263 64.359 63.100 -0.008 0.000 0.828 52 P CB -0.377 31.289 31.700 -0.056 0.000 0.783 53 G N -1.974 106.841 108.800 0.024 0.000 2.813 53 G HA2 0.227 4.214 3.960 0.045 0.000 0.209 53 G HA3 0.227 4.214 3.960 0.045 0.000 0.209 53 G C 1.025 175.835 174.900 -0.151 0.000 1.150 53 G CA 0.499 45.597 45.100 -0.004 0.000 0.785 53 G HN 0.434 nan 8.290 nan 0.000 0.535 54 G N -1.670 107.046 108.800 -0.140 0.000 2.148 54 G HA2 -0.230 3.757 3.960 0.045 0.000 0.203 54 G HA3 -0.230 3.757 3.960 0.045 0.000 0.203 54 G C -0.066 174.639 174.900 -0.325 0.000 0.993 54 G CA -0.272 44.683 45.100 -0.242 0.000 0.661 54 G HN 0.409 nan 8.290 nan 0.000 0.518 55 Y N 1.044 121.364 120.300 0.033 0.000 2.323 55 Y HA 0.557 5.133 4.550 0.044 0.000 0.331 55 Y C 1.083 177.007 175.900 0.041 0.000 1.092 55 Y CA -0.385 57.736 58.100 0.035 0.000 1.150 55 Y CB 1.618 40.102 38.460 0.040 0.000 1.200 55 Y HN 0.038 nan 8.280 nan 0.000 0.472 56 T N 5.345 120.020 114.554 0.202 0.000 2.761 56 T HA 0.239 4.616 4.350 0.045 0.000 0.296 56 T C 0.224 174.994 174.700 0.117 0.000 0.934 56 T CA -0.493 61.683 62.100 0.127 0.000 1.091 56 T CB 0.038 68.960 68.868 0.090 0.000 0.896 56 T HN 0.452 nan 8.240 nan 0.000 0.515 57 M N 2.412 122.071 119.600 0.099 0.000 2.252 57 M HA 0.057 4.564 4.480 0.045 0.000 0.333 57 M C 1.828 178.145 176.300 0.029 0.000 1.111 57 M CA -0.167 55.173 55.300 0.066 0.000 1.140 57 M CB 0.695 33.335 32.600 0.067 0.000 1.538 57 M HN 0.800 nan 8.290 nan 0.000 0.448 58 S N 1.098 116.798 115.700 0.001 0.000 2.446 58 S HA 0.033 4.530 4.470 0.045 0.000 0.225 58 S C 0.655 175.202 174.600 -0.088 0.000 1.016 58 S CA -0.001 58.187 58.200 -0.021 0.000 0.943 58 S CB -0.692 62.505 63.200 -0.006 0.000 0.786 58 S HN 0.671 nan 8.310 nan 0.000 0.508 59 V N 0.657 120.477 119.914 -0.156 0.000 2.530 59 V HA 0.812 4.959 4.120 0.045 0.000 0.282 59 V C 0.186 176.194 176.094 -0.144 0.000 1.048 59 V CA -1.028 61.081 62.300 -0.318 0.000 0.997 59 V CB 0.104 31.608 31.823 -0.532 0.000 0.987 59 V HN 0.467 nan 8.190 nan 0.000 0.477 60 A N 6.644 129.389 122.820 -0.125 0.000 2.327 60 A HA 0.860 5.207 4.320 0.045 0.000 0.283 60 A C -0.131 177.594 177.584 0.234 0.000 1.127 60 A CA -0.668 51.401 52.037 0.053 0.000 0.810 60 A CB 0.576 19.586 19.000 0.018 0.000 1.066 60 A HN 0.997 nan 8.150 nan 0.000 0.492 61 M N 0.984 120.787 119.600 0.339 0.000 2.619 61 M HA 0.595 5.102 4.480 0.045 0.000 0.297 61 M C -0.141 176.290 176.300 0.219 0.000 1.229 61 M CA -0.343 55.152 55.300 0.324 0.000 0.860 61 M CB 2.749 35.463 32.600 0.190 0.000 1.741 61 M HN 0.784 nan 8.290 nan 0.000 0.462 62 T N 0.066 114.631 114.554 0.019 0.000 2.681 62 T HA 0.586 4.963 4.350 0.045 0.000 0.296 62 T C -1.851 172.713 174.700 -0.227 0.000 1.157 62 T CA -0.746 61.299 62.100 -0.092 0.000 1.025 62 T CB 1.748 70.443 68.868 -0.288 0.000 1.441 62 T HN 0.783 nan 8.240 nan 0.000 0.504 63 N N -0.386 118.093 118.700 -0.368 0.000 2.525 63 N HA 0.674 5.441 4.740 0.045 0.000 0.270 63 N C -1.134 174.250 175.510 -0.210 0.000 1.321 63 N CA -0.498 52.242 53.050 -0.516 0.000 0.797 63 N CB 1.992 39.718 38.487 -1.268 0.000 1.529 63 N HN 0.965 nan 8.380 nan 0.000 0.491 64 C N -1.735 117.464 119.300 -0.168 0.000 3.285 64 C HA 0.989 5.476 4.460 0.045 0.000 0.320 64 C C 0.646 175.596 174.990 -0.067 0.000 1.411 64 C CA -0.151 58.835 59.018 -0.053 0.000 1.429 64 C CB 0.796 28.478 27.740 -0.097 0.000 1.812 64 C HN 1.024 nan 8.230 nan 0.000 0.454 65 G N 0.023 108.789 108.800 -0.055 0.000 2.685 65 G HA2 0.001 3.988 3.960 0.045 0.000 0.387 65 G HA3 0.001 3.988 3.960 0.045 0.000 0.387 65 G C -0.038 174.828 174.900 -0.055 0.000 1.324 65 G CA 0.329 45.352 45.100 -0.127 0.000 0.878 65 G HN 1.182 nan 8.290 nan 0.000 0.527 66 H N -0.622 118.489 119.070 0.069 0.000 2.423 66 H HA 0.123 4.705 4.556 0.044 0.000 0.297 66 H C 1.353 176.769 175.328 0.146 0.000 1.075 66 H CA 1.699 57.803 56.048 0.092 0.000 1.342 66 H CB 0.014 29.803 29.762 0.045 0.000 1.395 66 H HN 0.328 nan 8.280 nan 0.000 0.530 67 L N 0.144 121.485 121.223 0.197 0.000 2.385 67 L HA 0.530 4.897 4.340 0.045 0.000 0.273 67 L C 0.398 177.298 176.870 0.051 0.000 0.990 67 L CA -0.892 54.070 54.840 0.203 0.000 0.821 67 L CB 2.543 44.672 42.059 0.116 0.000 1.279 67 L HN 0.018 nan 8.230 nan 0.000 0.412 68 G N 0.893 109.625 108.800 -0.112 0.000 2.415 68 G HA2 0.371 4.358 3.960 0.045 0.000 0.327 68 G HA3 0.371 4.358 3.960 0.045 0.000 0.327 68 G C -1.948 172.873 174.900 -0.131 0.000 1.182 68 G CA -0.411 44.245 45.100 -0.740 0.000 0.924 68 G HN 0.596 nan 8.290 nan 0.000 0.470 69 W N 3.269 124.342 121.300 -0.378 0.000 2.287 69 W HA 0.550 5.234 4.660 0.040 0.000 0.313 69 W C 0.463 176.829 176.519 -0.255 0.000 1.267 69 W CA 0.105 57.152 57.345 -0.497 0.000 1.201 69 W CB 1.253 30.381 29.460 -0.553 0.000 1.196 69 W HN 0.702 nan 8.180 nan 0.000 0.536 70 T N 1.610 115.681 114.554 -0.805 0.000 2.843 70 T HA 0.583 4.960 4.350 0.045 0.000 0.302 70 T C -0.079 174.086 174.700 -0.892 0.000 1.232 70 T CA -0.713 61.021 62.100 -0.609 0.000 1.009 70 T CB 1.221 70.028 68.868 -0.101 0.000 1.254 70 T HN 0.519 nan 8.240 nan 0.000 0.504 71 T N -0.831 113.423 114.554 -0.500 0.000 2.902 71 T HA 0.616 4.993 4.350 0.045 0.000 0.280 71 T C -0.454 174.259 174.700 0.022 0.000 0.992 71 T CA -0.606 61.383 62.100 -0.185 0.000 1.015 71 T CB 1.078 69.938 68.868 -0.013 0.000 1.044 71 T HN 0.909 nan 8.240 nan 0.000 0.520 72 H N -0.624 118.403 119.070 -0.071 0.000 2.990 72 H HA 0.360 4.942 4.556 0.044 0.000 0.343 72 H C 0.922 176.220 175.328 -0.049 0.000 1.270 72 H CA -0.984 55.028 56.048 -0.060 0.000 1.118 72 H CB 1.990 31.712 29.762 -0.066 0.000 1.861 72 H HN 0.626 nan 8.280 nan 0.000 0.544 73 R N 0.501 120.820 120.500 -0.302 0.000 2.127 73 R HA -0.160 4.208 4.340 0.045 0.000 0.238 73 R C 1.179 177.427 176.300 -0.087 0.000 1.134 73 R CA 1.670 57.660 56.100 -0.184 0.000 0.975 73 R CB 0.026 30.187 30.300 -0.232 0.000 0.865 73 R HN 0.539 nan 8.270 nan 0.000 0.447 74 Q N -0.859 118.930 119.800 -0.018 0.000 2.392 74 Q HA 0.200 4.567 4.340 0.045 0.000 0.203 74 Q C 0.617 176.600 176.000 -0.028 0.000 0.917 74 Q CA 0.525 56.335 55.803 0.012 0.000 0.939 74 Q CB 1.411 30.198 28.738 0.081 0.000 1.063 74 Q HN 0.430 nan 8.270 nan 0.000 0.516 75 G N -1.312 107.459 108.800 -0.048 0.000 2.373 75 G HA2 0.041 4.028 3.960 0.045 0.000 0.250 75 G HA3 0.041 4.028 3.960 0.045 0.000 0.250 75 G C -1.856 172.952 174.900 -0.152 0.000 1.304 75 G CA -1.059 43.916 45.100 -0.209 0.000 0.948 75 G HN -0.054 nan 8.290 nan 0.000 0.474 76 Y N -0.589 119.664 120.300 -0.079 0.000 2.419 76 Y HA 0.886 5.461 4.550 0.042 0.000 0.328 76 Y C 0.253 175.995 175.900 -0.264 0.000 1.162 76 Y CA -1.390 56.540 58.100 -0.283 0.000 1.174 76 Y CB 1.770 40.144 38.460 -0.144 0.000 1.228 76 Y HN 0.648 nan 8.280 nan 0.000 0.473 77 L N 1.787 122.834 121.223 -0.293 0.000 2.482 77 L HA 0.509 4.876 4.340 0.045 0.000 0.263 77 L C -1.989 174.718 176.870 -0.271 0.000 0.957 77 L CA -0.940 53.789 54.840 -0.186 0.000 0.836 77 L CB 1.581 43.531 42.059 -0.181 0.000 1.324 77 L HN 0.540 nan 8.230 nan 0.000 0.406 78 Y N 2.498 122.812 120.300 0.024 0.000 2.313 78 Y HA 0.634 5.209 4.550 0.041 0.000 0.332 78 Y C 0.451 176.401 175.900 0.084 0.000 1.071 78 Y CA 0.429 58.575 58.100 0.077 0.000 1.169 78 Y CB 1.887 40.416 38.460 0.115 0.000 1.192 78 Y HN 0.623 nan 8.280 nan 0.000 0.487 79 S N 4.355 120.254 115.700 0.332 0.000 2.541 79 S HA 0.382 4.879 4.470 0.045 0.000 0.280 79 S C -2.228 172.630 174.600 0.430 0.000 1.112 79 S CA -1.808 56.566 58.200 0.290 0.000 0.925 79 S CB 1.581 64.902 63.200 0.202 0.000 1.067 79 S HN 0.420 nan 8.310 nan 0.000 0.479 80 P HA 0.163 nan 4.420 nan 0.000 0.233 80 P C -0.135 177.263 177.300 0.163 0.000 1.167 80 P CA 0.407 63.677 63.100 0.284 0.000 0.770 80 P CB 0.014 31.804 31.700 0.150 0.000 0.837 81 I N 0.680 121.257 120.570 0.012 0.000 2.433 81 I HA 0.246 4.443 4.170 0.045 0.000 0.292 81 I C 0.195 175.950 176.117 -0.604 0.000 1.001 81 I CA -1.449 59.682 61.300 -0.281 0.000 1.119 81 I CB 1.496 39.401 38.000 -0.158 0.000 1.289 81 I HN -0.191 nan 8.210 nan 0.000 0.438 82 D N 8.947 128.656 120.400 -1.151 0.000 2.358 82 D HA 0.134 4.801 4.640 0.045 0.000 0.258 82 D C -1.565 174.414 176.300 -0.534 0.000 1.223 82 D CA -1.747 51.423 54.000 -1.383 0.000 0.886 82 D CB 1.566 41.492 40.800 -1.457 0.000 1.120 82 D HN 0.232 nan 8.370 nan 0.000 0.482 83 P HA -0.141 nan 4.420 nan 0.000 0.226 83 P C 1.115 178.356 177.300 -0.099 0.000 1.153 83 P CA 0.840 63.872 63.100 -0.113 0.000 0.777 83 P CB 0.420 32.122 31.700 0.002 0.000 0.794 84 Q N 0.522 120.246 119.800 -0.126 0.000 2.163 84 Q HA -0.059 4.308 4.340 0.045 0.000 0.198 84 Q C 1.916 177.855 176.000 -0.101 0.000 0.954 84 Q CA 1.957 57.713 55.803 -0.079 0.000 0.851 84 Q CB -0.182 28.533 28.738 -0.038 0.000 0.928 84 Q HN 0.244 nan 8.270 nan 0.000 0.459 85 T N -3.628 110.825 114.554 -0.168 0.000 3.037 85 T HA 0.168 4.545 4.350 0.045 0.000 0.251 85 T C 0.326 174.938 174.700 -0.147 0.000 1.079 85 T CA 0.533 62.545 62.100 -0.147 0.000 1.067 85 T CB -0.125 68.640 68.868 -0.172 0.000 0.948 85 T HN 0.541 nan 8.240 nan 0.000 0.496 86 N N 0.608 119.200 118.700 -0.181 0.000 2.741 86 N HA -0.151 4.616 4.740 0.045 0.000 0.251 86 N C -0.668 174.746 175.510 -0.160 0.000 1.112 86 N CA 0.900 53.858 53.050 -0.154 0.000 0.750 86 N CB -1.058 37.372 38.487 -0.096 0.000 1.119 86 N HN 0.577 nan 8.380 nan 0.000 0.561 87 K N -0.229 120.043 120.400 -0.213 0.000 2.295 87 K HA 0.519 4.866 4.320 0.045 0.000 0.239 87 K C -2.677 173.765 176.600 -0.262 0.000 0.991 87 K CA -2.127 54.050 56.287 -0.184 0.000 0.845 87 K CB 1.370 33.785 32.500 -0.140 0.000 1.197 87 K HN -0.237 nan 8.250 nan 0.000 0.441 88 P HA -0.083 nan 4.420 nan 0.000 0.266 88 P C -0.877 176.335 177.300 -0.147 0.000 1.193 88 P CA 0.093 63.114 63.100 -0.131 0.000 0.770 88 P CB 0.274 31.969 31.700 -0.007 0.000 0.836 89 W N 3.104 124.405 121.300 0.002 0.000 2.148 89 W HA 0.149 4.836 4.660 0.046 0.000 0.347 89 W C -1.630 174.866 176.519 -0.039 0.000 1.288 89 W CA -1.246 56.088 57.345 -0.017 0.000 1.252 89 W CB -1.307 28.152 29.460 -0.000 0.000 1.156 89 W HN 0.360 nan 8.180 nan 0.000 0.580 90 P HA 0.079 nan 4.420 nan 0.000 0.268 90 P C -0.368 176.941 177.300 0.014 0.000 1.208 90 P CA -0.110 63.020 63.100 0.050 0.000 0.777 90 P CB 0.366 32.064 31.700 -0.003 0.000 0.875 91 A N 3.396 126.193 122.820 -0.038 0.000 2.507 91 A HA 0.113 4.460 4.320 0.045 0.000 0.235 91 A C 0.503 178.006 177.584 -0.135 0.000 1.070 91 A CA -0.149 51.834 52.037 -0.091 0.000 0.768 91 A CB -0.478 18.470 19.000 -0.086 0.000 1.011 91 A HN 0.659 nan 8.150 nan 0.000 0.502 92 M N 2.977 122.489 119.600 -0.146 0.000 2.268 92 M HA 0.205 4.712 4.480 0.045 0.000 0.349 92 M C -2.131 174.081 176.300 -0.147 0.000 1.485 92 M CA -1.476 53.755 55.300 -0.115 0.000 1.094 92 M CB 0.177 32.791 32.600 0.024 0.000 1.843 92 M HN 0.351 nan 8.290 nan 0.000 0.460 93 P HA -0.073 nan 4.420 nan 0.000 0.265 93 P C 0.049 177.331 177.300 -0.030 0.000 1.187 93 P CA -0.042 62.893 63.100 -0.275 0.000 0.766 93 P CB 0.460 31.791 31.700 -0.615 0.000 0.820 94 Q N 2.518 122.313 119.800 -0.009 0.000 2.135 94 Q HA -0.182 4.185 4.340 0.045 0.000 0.204 94 Q C 1.680 177.760 176.000 0.133 0.000 0.981 94 Q CA 2.571 58.406 55.803 0.053 0.000 0.856 94 Q CB -0.403 28.341 28.738 0.009 0.000 0.902 94 Q HN 0.602 nan 8.270 nan 0.000 0.425 95 S N -0.357 115.431 115.700 0.147 0.000 2.368 95 S HA -0.126 4.371 4.470 0.045 0.000 0.225 95 S C 1.848 176.645 174.600 0.328 0.000 1.030 95 S CA 1.073 59.399 58.200 0.210 0.000 0.999 95 S CB -0.703 62.626 63.200 0.216 0.000 0.844 95 S HN 0.291 nan 8.310 nan 0.000 0.459 96 F N 2.183 122.202 119.950 0.114 0.000 2.075 96 F HA 0.001 4.555 4.527 0.045 0.000 0.297 96 F C 2.855 178.655 175.800 0.000 0.000 1.113 96 F CA 1.151 59.281 58.000 0.216 0.000 1.218 96 F CB -1.335 37.893 39.000 0.380 0.000 0.984 96 F HN 0.373 nan 8.300 nan 0.000 0.472 97 H N -0.138 119.038 119.070 0.177 0.000 2.353 97 H HA -0.153 4.430 4.556 0.045 0.000 0.300 97 H C 2.072 177.336 175.328 -0.106 0.000 1.090 97 H CA 1.689 57.714 56.048 -0.038 0.000 1.327 97 H CB -0.263 29.489 29.762 -0.016 0.000 1.383 97 H HN 0.156 nan 8.280 nan 0.000 0.508 98 N N 0.811 119.565 118.700 0.091 0.000 2.106 98 N HA -0.124 4.643 4.740 0.045 0.000 0.188 98 N C 2.197 177.693 175.510 -0.024 0.000 1.029 98 N CA 0.665 53.742 53.050 0.045 0.000 0.848 98 N CB -0.532 38.000 38.487 0.075 0.000 1.007 98 N HN 0.303 nan 8.380 nan 0.000 0.423 99 L N 0.463 121.671 121.223 -0.024 0.000 2.017 99 L HA -0.149 4.218 4.340 0.045 0.000 0.208 99 L C 2.445 179.221 176.870 -0.156 0.000 1.073 99 L CA 1.583 56.416 54.840 -0.012 0.000 0.745 99 L CB -1.427 40.637 42.059 0.009 0.000 0.894 99 L HN 0.378 nan 8.230 nan 0.000 0.432 100 C N 0.248 119.273 119.300 -0.459 0.000 2.413 100 C HA -0.213 4.274 4.460 0.045 0.000 0.276 100 C C 2.955 177.710 174.990 -0.391 0.000 1.236 100 C CA 1.510 60.107 59.018 -0.702 0.000 1.735 100 C CB -0.873 25.989 27.740 -1.463 0.000 2.031 100 C HN 0.686 nan 8.230 nan 0.000 0.474 101 Q N 0.547 120.134 119.800 -0.356 0.000 2.061 101 Q HA -0.204 4.163 4.340 0.045 0.000 0.204 101 Q C 2.436 178.389 176.000 -0.078 0.000 0.984 101 Q CA 1.809 57.490 55.803 -0.204 0.000 0.846 101 Q CB -0.437 28.196 28.738 -0.175 0.000 0.902 101 Q HN 0.722 nan 8.270 nan 0.000 0.421 102 R N -0.212 120.279 120.500 -0.015 0.000 2.081 102 R HA -0.087 4.280 4.340 0.045 0.000 0.235 102 R C 2.419 178.736 176.300 0.029 0.000 1.131 102 R CA 1.295 57.467 56.100 0.119 0.000 0.960 102 R CB -0.400 30.060 30.300 0.267 0.000 0.856 102 R HN 0.311 nan 8.270 nan 0.000 0.436 103 A N 1.236 123.916 122.820 -0.234 0.000 1.873 103 A HA -0.087 4.260 4.320 0.045 0.000 0.215 103 A C 2.388 179.736 177.584 -0.393 0.000 1.186 103 A CA 1.584 53.169 52.037 -0.755 0.000 0.616 103 A CB -0.733 17.862 19.000 -0.676 0.000 0.823 103 A HN 0.388 nan 8.150 nan 0.000 0.442 104 A N -0.881 121.817 122.820 -0.204 0.000 1.883 104 A HA -0.135 4.212 4.320 0.045 0.000 0.217 104 A C 2.321 179.903 177.584 -0.004 0.000 1.186 104 A CA 2.472 54.472 52.037 -0.063 0.000 0.624 104 A CB -1.385 17.663 19.000 0.080 0.000 0.822 104 A HN 0.439 nan 8.150 nan 0.000 0.444 105 T N 0.253 114.795 114.554 -0.021 0.000 2.708 105 T HA -0.033 4.345 4.350 0.045 0.000 0.266 105 T C 2.226 176.911 174.700 -0.024 0.000 1.037 105 T CA 1.698 63.796 62.100 -0.002 0.000 1.146 105 T CB -0.505 68.373 68.868 0.017 0.000 0.865 105 T HN 0.621 nan 8.240 nan 0.000 0.435 106 A N 1.247 124.038 122.820 -0.047 0.000 1.972 106 A HA 0.173 4.520 4.320 0.045 0.000 0.219 106 A C 2.406 179.945 177.584 -0.075 0.000 1.169 106 A CA 1.697 53.712 52.037 -0.037 0.000 0.635 106 A CB -0.769 18.215 19.000 -0.028 0.000 0.810 106 A HN 0.515 nan 8.150 nan 0.000 0.446 107 A N -2.075 120.684 122.820 -0.102 0.000 2.251 107 A HA 0.429 4.776 4.320 0.045 0.000 0.209 107 A C 1.637 179.178 177.584 -0.071 0.000 1.187 107 A CA 1.143 53.146 52.037 -0.057 0.000 0.823 107 A CB -0.734 18.251 19.000 -0.025 0.000 0.846 107 A HN 1.879 nan 8.150 nan 0.000 0.486 108 G N -2.318 106.412 108.800 -0.115 0.000 2.134 108 G HA2 -0.250 3.737 3.960 0.045 0.000 0.209 108 G HA3 -0.250 3.737 3.960 0.045 0.000 0.209 108 G C -0.148 174.492 174.900 -0.434 0.000 0.993 108 G CA 0.202 45.145 45.100 -0.261 0.000 0.669 108 G HN 0.484 nan 8.290 nan 0.000 0.519 109 Y N 0.101 120.346 120.300 -0.091 0.000 2.553 109 Y HA 0.346 4.922 4.550 0.043 0.000 0.369 109 Y C -1.029 174.856 175.900 -0.025 0.000 0.964 109 Y CA -1.563 56.487 58.100 -0.082 0.000 1.156 109 Y CB 1.339 39.698 38.460 -0.167 0.000 1.218 109 Y HN 0.125 nan 8.280 nan 0.000 0.630 110 P HA -0.124 nan 4.420 nan 0.000 0.222 110 P C 0.253 177.600 177.300 0.079 0.000 1.147 110 P CA 1.459 64.591 63.100 0.054 0.000 0.790 110 P CB 0.543 32.252 31.700 0.015 0.000 0.780 111 D N -1.382 119.082 120.400 0.107 0.000 2.340 111 D HA 0.048 4.715 4.640 0.045 0.000 0.217 111 D C 0.343 176.731 176.300 0.148 0.000 1.081 111 D CA -0.354 53.705 54.000 0.099 0.000 0.842 111 D CB -0.548 40.299 40.800 0.077 0.000 0.934 111 D HN 0.102 nan 8.370 nan 0.000 0.511 112 F N 2.627 122.571 119.950 -0.010 0.000 2.578 112 F HA 0.081 4.636 4.527 0.046 0.000 0.381 112 F C 0.241 176.002 175.800 -0.065 0.000 1.069 112 F CA -0.112 57.857 58.000 -0.052 0.000 1.231 112 F CB 0.506 39.443 39.000 -0.105 0.000 1.086 112 F HN -0.234 nan 8.300 nan 0.000 0.564 113 Q N 8.545 128.115 119.800 -0.383 0.000 2.558 113 Q HA 0.290 4.657 4.340 0.045 0.000 0.252 113 Q C -2.519 173.131 176.000 -0.583 0.000 1.015 113 Q CA -1.910 53.654 55.803 -0.398 0.000 0.720 113 Q CB 1.225 29.898 28.738 -0.107 0.000 1.215 113 Q HN 0.446 nan 8.270 nan 0.000 0.500 114 P HA 0.095 nan 4.420 nan 0.000 0.272 114 P C -0.159 177.055 177.300 -0.144 0.000 1.223 114 P CA -0.046 62.714 63.100 -0.567 0.000 0.784 114 P CB 0.977 32.395 31.700 -0.471 0.000 0.923 115 D N -0.293 120.077 120.400 -0.050 0.000 2.540 115 D HA 0.424 5.091 4.640 0.045 0.000 0.229 115 D C -0.318 175.990 176.300 0.014 0.000 1.250 115 D CA -0.530 53.490 54.000 0.033 0.000 0.817 115 D CB 0.202 41.056 40.800 0.089 0.000 1.060 115 D HN 0.401 nan 8.370 nan 0.000 0.508 116 A N -0.339 122.484 122.820 0.005 0.000 2.513 116 A HA 0.604 4.951 4.320 0.045 0.000 0.296 116 A C -1.518 176.054 177.584 -0.021 0.000 1.052 116 A CA -0.816 51.215 52.037 -0.011 0.000 0.714 116 A CB 1.394 20.381 19.000 -0.020 0.000 1.279 116 A HN 0.337 nan 8.150 nan 0.000 0.397 117 C N 3.817 123.054 119.300 -0.105 0.000 2.432 117 C HA 0.720 5.207 4.460 0.045 0.000 0.334 117 C C -1.082 173.768 174.990 -0.235 0.000 1.155 117 C CA -0.593 58.263 59.018 -0.270 0.000 1.335 117 C CB 0.052 27.578 27.740 -0.357 0.000 1.964 117 C HN 1.151 nan 8.230 nan 0.000 0.444 118 L N 7.723 128.813 121.223 -0.222 0.000 2.276 118 L HA 0.676 5.043 4.340 0.045 0.000 0.286 118 L C -0.466 176.331 176.870 -0.121 0.000 1.061 118 L CA 0.082 54.827 54.840 -0.160 0.000 0.807 118 L CB 0.766 42.753 42.059 -0.120 0.000 1.177 118 L HN 0.633 nan 8.230 nan 0.000 0.429 119 I N 5.181 125.727 120.570 -0.041 0.000 2.330 119 I HA 0.340 4.537 4.170 0.045 0.000 0.289 119 I C -0.455 175.831 176.117 0.281 0.000 1.001 119 I CA -0.445 60.913 61.300 0.098 0.000 1.193 119 I CB 1.031 39.094 38.000 0.106 0.000 1.345 119 I HN 0.675 nan 8.210 nan 0.000 0.461 120 N N 5.869 124.738 118.700 0.283 0.000 2.399 120 N HA 0.509 5.276 4.740 0.045 0.000 0.295 120 N C -0.689 174.973 175.510 0.254 0.000 1.048 120 N CA -0.899 52.289 53.050 0.230 0.000 0.886 120 N CB 1.804 40.396 38.487 0.175 0.000 1.185 120 N HN 0.485 nan 8.380 nan 0.000 0.487 121 R N 2.502 122.982 120.500 -0.033 0.000 2.439 121 R HA 0.304 4.671 4.340 0.045 0.000 0.310 121 R C -1.559 174.542 176.300 -0.332 0.000 0.955 121 R CA -0.568 55.378 56.100 -0.256 0.000 0.853 121 R CB 0.579 30.422 30.300 -0.761 0.000 1.171 121 R HN 0.547 nan 8.270 nan 0.000 0.449 122 Y N 2.478 122.650 120.300 -0.213 0.000 2.353 122 Y HA 0.450 5.027 4.550 0.044 0.000 0.340 122 Y C 0.596 176.391 175.900 -0.175 0.000 0.972 122 Y CA -0.397 57.617 58.100 -0.142 0.000 1.157 122 Y CB 1.876 40.282 38.460 -0.090 0.000 1.157 122 Y HN 0.653 nan 8.280 nan 0.000 0.495 123 A N 5.341 128.145 122.820 -0.026 0.000 2.271 123 A HA 0.642 4.989 4.320 0.045 0.000 0.288 123 A C -2.581 175.015 177.584 0.020 0.000 1.094 123 A CA -2.002 50.016 52.037 -0.032 0.000 0.828 123 A CB 0.011 18.984 19.000 -0.046 0.000 1.091 123 A HN 0.494 nan 8.150 nan 0.000 0.493 124 P HA 0.185 nan 4.420 nan 0.000 0.261 124 P C 1.004 178.323 177.300 0.032 0.000 1.173 124 P CA 2.210 65.324 63.100 0.024 0.000 0.760 124 P CB 0.440 32.151 31.700 0.017 0.000 0.783 125 G N 1.920 110.746 108.800 0.043 0.000 2.241 125 G HA2 -0.228 3.759 3.960 0.045 0.000 0.244 125 G HA3 -0.228 3.759 3.960 0.045 0.000 0.244 125 G C 0.468 175.406 174.900 0.062 0.000 0.998 125 G CA 0.040 45.166 45.100 0.043 0.000 0.621 125 G HN 0.860 nan 8.290 nan 0.000 0.519 126 A N 0.583 123.455 122.820 0.086 0.000 2.425 126 A HA 0.646 4.993 4.320 0.045 0.000 0.249 126 A C 0.527 178.244 177.584 0.222 0.000 1.084 126 A CA 1.264 53.362 52.037 0.102 0.000 0.781 126 A CB 0.323 19.347 19.000 0.040 0.000 1.019 126 A HN 1.414 nan 8.150 nan 0.000 0.490 127 K N 0.214 120.720 120.400 0.176 0.000 2.469 127 K HA 0.813 5.160 4.320 0.045 0.000 0.268 127 K C -1.941 174.788 176.600 0.215 0.000 1.027 127 K CA -0.903 55.521 56.287 0.229 0.000 0.893 127 K CB 1.395 33.966 32.500 0.119 0.000 1.460 127 K HN 0.451 nan 8.250 nan 0.000 0.449 128 L N 1.574 122.943 121.223 0.244 0.000 2.457 128 L HA 0.369 4.736 4.340 0.045 0.000 0.266 128 L C -1.191 175.777 176.870 0.164 0.000 0.979 128 L CA -0.280 54.671 54.840 0.185 0.000 0.857 128 L CB 1.193 43.414 42.059 0.271 0.000 1.213 128 L HN 0.902 nan 8.230 nan 0.000 0.418 129 C N 3.471 122.838 119.300 0.112 0.000 2.727 129 C HA 0.219 4.706 4.460 0.045 0.000 0.401 129 C C 0.724 175.804 174.990 0.149 0.000 1.294 129 C CA -0.828 58.245 59.018 0.093 0.000 2.134 129 C CB -0.129 27.648 27.740 0.062 0.000 2.724 129 C HN 0.616 nan 8.230 nan 0.000 0.677 130 L N 4.900 126.165 121.223 0.069 0.000 2.615 130 L HA 0.123 4.490 4.340 0.045 0.000 0.284 130 L C 0.762 177.753 176.870 0.202 0.000 1.237 130 L CA 1.415 56.281 54.840 0.043 0.000 0.905 130 L CB -0.729 41.316 42.059 -0.024 0.000 1.149 130 L HN 0.886 nan 8.230 nan 0.000 0.499 131 H N 2.340 121.401 119.070 -0.015 0.000 2.948 131 H HA 0.479 5.061 4.556 0.044 0.000 0.315 131 H C -1.331 173.755 175.328 -0.403 0.000 1.360 131 H CA -1.046 54.960 56.048 -0.069 0.000 1.125 131 H CB 1.206 30.898 29.762 -0.117 0.000 1.844 131 H HN 0.540 nan 8.280 nan 0.000 0.529 132 Q N 0.354 119.955 119.800 -0.332 0.000 2.266 132 Q HA 0.267 4.634 4.340 0.045 0.000 0.261 132 Q C -1.175 174.912 176.000 0.146 0.000 0.985 132 Q CA -0.995 54.649 55.803 -0.264 0.000 0.873 132 Q CB 1.799 30.322 28.738 -0.359 0.000 1.306 132 Q HN 0.424 nan 8.270 nan 0.000 0.447 133 D N 2.168 122.755 120.400 0.311 0.000 2.393 133 D HA 0.096 4.763 4.640 0.045 0.000 0.232 133 D C 0.190 176.612 176.300 0.204 0.000 1.192 133 D CA 0.017 54.188 54.000 0.286 0.000 0.882 133 D CB 0.618 41.605 40.800 0.312 0.000 1.038 133 D HN 0.399 nan 8.370 nan 0.000 0.499 134 K N -0.165 120.362 120.400 0.212 0.000 2.553 134 K HA 0.194 4.541 4.320 0.045 0.000 0.205 134 K C 0.037 176.781 176.600 0.241 0.000 1.168 134 K CA -0.201 56.200 56.287 0.191 0.000 1.043 134 K CB 0.530 33.117 32.500 0.147 0.000 0.967 134 K HN -0.120 nan 8.250 nan 0.000 0.585 135 D N 1.321 121.926 120.400 0.342 0.000 2.340 135 D HA 0.008 4.675 4.640 0.045 0.000 0.220 135 D C -0.599 175.967 176.300 0.444 0.000 1.039 135 D CA 0.396 54.652 54.000 0.427 0.000 0.866 135 D CB 0.372 41.484 40.800 0.521 0.000 0.913 135 D HN 0.322 nan 8.370 nan 0.000 0.523 136 E N 1.270 121.655 120.200 0.309 0.000 2.227 136 E HA 0.131 4.508 4.350 0.045 0.000 0.282 136 E C -1.375 175.283 176.600 0.097 0.000 1.015 136 E CA -1.599 54.882 56.400 0.135 0.000 0.823 136 E CB 1.267 31.002 29.700 0.058 0.000 1.081 136 E HN -0.051 nan 8.360 nan 0.000 0.396 137 P HA -0.096 nan 4.420 nan 0.000 0.219 137 P C -0.173 177.151 177.300 0.040 0.000 1.150 137 P CA 0.873 64.007 63.100 0.056 0.000 0.814 137 P CB 0.377 32.103 31.700 0.043 0.000 0.787 138 D N 0.262 120.678 120.400 0.027 0.000 2.485 138 D HA 0.126 4.793 4.640 0.045 0.000 0.221 138 D C 0.724 177.036 176.300 0.019 0.000 1.112 138 D CA -0.476 53.538 54.000 0.024 0.000 0.911 138 D CB 0.210 41.023 40.800 0.023 0.000 1.019 138 D HN -0.264 nan 8.370 nan 0.000 0.516 139 L N 3.321 124.556 121.223 0.021 0.000 2.610 139 L HA 0.136 4.503 4.340 0.045 0.000 0.232 139 L C 2.132 178.995 176.870 -0.012 0.000 1.149 139 L CA 0.627 55.471 54.840 0.007 0.000 0.872 139 L CB -0.531 41.541 42.059 0.023 0.000 0.992 139 L HN 0.311 nan 8.230 nan 0.000 0.447 140 R N -0.326 120.175 120.500 0.002 0.000 2.148 140 R HA 0.106 4.473 4.340 0.045 0.000 0.223 140 R C 1.013 177.300 176.300 -0.021 0.000 1.088 140 R CA 0.656 56.761 56.100 0.008 0.000 0.985 140 R CB -0.088 30.230 30.300 0.030 0.000 0.880 140 R HN 0.301 nan 8.270 nan 0.000 0.451 141 A N 2.688 125.484 122.820 -0.041 0.000 2.354 141 A HA 0.336 4.683 4.320 0.045 0.000 0.269 141 A C -2.146 175.189 177.584 -0.416 0.000 1.109 141 A CA -1.549 50.422 52.037 -0.110 0.000 0.800 141 A CB 0.213 19.286 19.000 0.121 0.000 1.045 141 A HN -0.032 nan 8.150 nan 0.000 0.489 142 P HA 0.343 nan 4.420 nan 0.000 0.277 142 P C -0.718 175.897 177.300 -1.141 0.000 1.271 142 P CA -0.284 62.114 63.100 -1.169 0.000 0.795 142 P CB 0.697 31.311 31.700 -1.810 0.000 1.101 143 I N 0.555 120.464 120.570 -1.103 0.000 2.359 143 I HA 0.258 4.456 4.170 0.045 0.000 0.294 143 I C 0.167 175.714 176.117 -0.951 0.000 0.987 143 I CA -0.812 59.854 61.300 -1.056 0.000 1.225 143 I CB 1.230 38.248 38.000 -1.636 0.000 1.366 143 I HN 0.028 nan 8.210 nan 0.000 0.466 144 V N 4.989 124.601 119.914 -0.504 0.000 2.384 144 V HA 0.392 4.539 4.120 0.045 0.000 0.287 144 V C 0.135 176.165 176.094 -0.106 0.000 1.020 144 V CA -0.410 61.721 62.300 -0.281 0.000 0.850 144 V CB 1.758 33.510 31.823 -0.118 0.000 0.987 144 V HN 0.831 nan 8.190 nan 0.000 0.436 145 S N 4.260 119.874 115.700 -0.143 0.000 2.659 145 S HA 0.685 5.182 4.470 0.045 0.000 0.312 145 S C -0.864 173.697 174.600 -0.064 0.000 1.114 145 S CA -0.425 57.730 58.200 -0.074 0.000 1.063 145 S CB 1.246 64.435 63.200 -0.018 0.000 0.996 145 S HN 0.460 nan 8.310 nan 0.000 0.478 146 V N 4.555 124.451 119.914 -0.030 0.000 2.398 146 V HA 0.533 4.680 4.120 0.045 0.000 0.286 146 V C 0.115 176.172 176.094 -0.062 0.000 1.026 146 V CA -0.635 61.639 62.300 -0.043 0.000 0.868 146 V CB 1.732 33.546 31.823 -0.014 0.000 0.982 146 V HN 0.855 nan 8.190 nan 0.000 0.443 147 S N 5.796 121.449 115.700 -0.079 0.000 2.489 147 S HA 0.819 5.316 4.470 0.045 0.000 0.291 147 S C -0.528 174.031 174.600 -0.069 0.000 1.151 147 S CA -0.488 57.670 58.200 -0.069 0.000 1.082 147 S CB 0.985 64.130 63.200 -0.091 0.000 1.019 147 S HN 0.513 nan 8.310 nan 0.000 0.492 148 L N 1.860 123.082 121.223 -0.002 0.000 2.422 148 L HA 0.766 5.133 4.340 0.045 0.000 0.264 148 L C 0.730 177.634 176.870 0.057 0.000 0.984 148 L CA -0.525 54.358 54.840 0.072 0.000 0.819 148 L CB 1.795 43.932 42.059 0.130 0.000 1.330 148 L HN 0.915 nan 8.230 nan 0.000 0.410 149 G N 1.692 110.473 108.800 -0.033 0.000 2.509 149 G HA2 -0.228 3.759 3.960 0.045 0.000 0.256 149 G HA3 -0.228 3.759 3.960 0.045 0.000 0.256 149 G C -0.385 174.277 174.900 -0.396 0.000 1.152 149 G CA -0.472 44.288 45.100 -0.568 0.000 0.951 149 G HN 0.495 nan 8.290 nan 0.000 0.559 150 L N 3.617 124.716 121.223 -0.205 0.000 2.461 150 L HA 0.330 4.697 4.340 0.045 0.000 0.272 150 L C -1.229 175.607 176.870 -0.057 0.000 1.197 150 L CA -1.276 53.518 54.840 -0.076 0.000 0.836 150 L CB 0.500 42.523 42.059 -0.061 0.000 1.105 150 L HN 0.472 nan 8.230 nan 0.000 0.477 151 P HA 0.252 nan 4.420 nan 0.000 0.274 151 P C -1.270 176.006 177.300 -0.041 0.000 1.231 151 P CA -0.333 62.763 63.100 -0.007 0.000 0.790 151 P CB 1.349 33.067 31.700 0.030 0.000 0.951 152 A N 2.735 125.523 122.820 -0.053 0.000 2.539 152 A HA 0.632 4.979 4.320 0.045 0.000 0.296 152 A C -0.558 177.022 177.584 -0.007 0.000 1.073 152 A CA -0.876 51.119 52.037 -0.070 0.000 0.700 152 A CB 0.981 19.867 19.000 -0.189 0.000 1.296 152 A HN 0.432 nan 8.150 nan 0.000 0.405 153 I N 1.922 122.500 120.570 0.013 0.000 2.337 153 I HA 0.220 4.417 4.170 0.045 0.000 0.291 153 I C -0.670 175.516 176.117 0.114 0.000 1.046 153 I CA 0.013 61.346 61.300 0.056 0.000 1.324 153 I CB 0.461 38.480 38.000 0.030 0.000 1.409 153 I HN 0.600 nan 8.210 nan 0.000 0.494 154 F N 6.884 126.820 119.950 -0.024 0.000 2.410 154 F HA 0.359 4.913 4.527 0.045 0.000 0.349 154 F C -0.033 175.779 175.800 0.020 0.000 1.117 154 F CA -0.456 57.541 58.000 -0.004 0.000 1.104 154 F CB 0.836 39.827 39.000 -0.016 0.000 1.122 154 F HN 0.409 nan 8.300 nan 0.000 0.483 155 Q N 6.235 125.769 119.800 -0.442 0.000 2.278 155 Q HA 0.336 4.703 4.340 0.045 0.000 0.257 155 Q C -1.616 173.945 176.000 -0.732 0.000 0.928 155 Q CA -0.489 55.057 55.803 -0.429 0.000 0.932 155 Q CB 2.033 30.617 28.738 -0.256 0.000 1.221 155 Q HN 0.644 nan 8.270 nan 0.000 0.434 156 F N 1.744 121.309 119.950 -0.641 0.000 2.499 156 F HA 0.585 5.142 4.527 0.050 0.000 0.333 156 F C 0.116 175.739 175.800 -0.295 0.000 1.138 156 F CA -0.430 57.237 58.000 -0.555 0.000 0.945 156 F CB 1.095 39.832 39.000 -0.438 0.000 1.181 156 F HN 0.592 nan 8.300 nan 0.000 0.435 157 G N 2.528 110.929 108.800 -0.664 0.000 3.271 157 G HA2 0.641 4.628 3.960 0.045 0.000 0.174 157 G HA3 0.641 4.628 3.960 0.045 0.000 0.174 157 G C -0.162 174.246 174.900 -0.820 0.000 1.385 157 G CA -0.093 44.688 45.100 -0.533 0.000 0.979 157 G HN 0.952 nan 8.290 nan 0.000 0.610 158 G N -1.875 106.444 108.800 -0.801 0.000 3.166 158 G HA2 0.430 4.417 3.960 0.045 0.000 0.267 158 G HA3 0.430 4.417 3.960 0.045 0.000 0.267 158 G C 0.508 174.971 174.900 -0.727 0.000 1.256 158 G CA -0.521 43.749 45.100 -1.383 0.000 0.859 158 G HN 0.391 nan 8.290 nan 0.000 0.590 159 L N -0.528 120.423 121.223 -0.455 0.000 2.201 159 L HA 0.147 4.514 4.340 0.045 0.000 0.212 159 L C 1.015 177.992 176.870 0.178 0.000 1.105 159 L CA 1.061 55.942 54.840 0.068 0.000 0.775 159 L CB -0.136 42.010 42.059 0.144 0.000 0.913 159 L HN 0.226 nan 8.230 nan 0.000 0.440 160 K N -0.850 119.566 120.400 0.028 0.000 2.164 160 K HA 0.184 4.531 4.320 0.045 0.000 0.258 160 K C 0.707 177.124 176.600 -0.304 0.000 0.951 160 K CA -0.724 55.550 56.287 -0.022 0.000 0.844 160 K CB 1.865 34.320 32.500 -0.075 0.000 1.099 160 K HN -0.190 nan 8.250 nan 0.000 0.435 161 R N 1.579 121.673 120.500 -0.676 0.000 2.127 161 R HA -0.139 4.228 4.340 0.045 0.000 0.238 161 R C 0.422 176.416 176.300 -0.511 0.000 1.134 161 R CA 1.662 57.130 56.100 -1.054 0.000 0.975 161 R CB 0.004 29.754 30.300 -0.917 0.000 0.865 161 R HN 0.564 nan 8.270 nan 0.000 0.447 162 N N 1.116 119.621 118.700 -0.325 0.000 2.398 162 N HA -0.027 4.740 4.740 0.045 0.000 0.188 162 N C -0.524 174.865 175.510 -0.201 0.000 1.122 162 N CA 0.254 53.169 53.050 -0.224 0.000 0.866 162 N CB -0.097 38.294 38.487 -0.159 0.000 0.970 162 N HN 0.138 nan 8.380 nan 0.000 0.462 163 D N 1.923 122.184 120.400 -0.231 0.000 2.472 163 D HA 0.072 4.739 4.640 0.045 0.000 0.237 163 D C -2.086 174.087 176.300 -0.213 0.000 1.141 163 D CA -0.784 53.084 54.000 -0.220 0.000 0.875 163 D CB 0.271 40.901 40.800 -0.285 0.000 1.192 163 D HN 0.064 nan 8.370 nan 0.000 0.450 164 P HA 0.016 nan 4.420 nan 0.000 0.264 164 P C -0.281 176.922 177.300 -0.161 0.000 1.183 164 P CA 0.182 63.197 63.100 -0.141 0.000 0.763 164 P CB 0.484 32.120 31.700 -0.105 0.000 0.807 165 L N 3.179 124.317 121.223 -0.141 0.000 2.334 165 L HA 0.360 4.727 4.340 0.045 0.000 0.277 165 L C 0.898 177.715 176.870 -0.089 0.000 1.075 165 L CA -0.610 54.143 54.840 -0.144 0.000 0.804 165 L CB 0.777 42.750 42.059 -0.144 0.000 1.174 165 L HN 0.248 nan 8.230 nan 0.000 0.438 166 K N 2.710 123.073 120.400 -0.061 0.000 2.130 166 K HA 0.504 4.851 4.320 0.045 0.000 0.268 166 K C -0.712 175.872 176.600 -0.027 0.000 0.983 166 K CA -0.693 55.587 56.287 -0.011 0.000 0.893 166 K CB 1.517 34.049 32.500 0.054 0.000 1.066 166 K HN 0.459 nan 8.250 nan 0.000 0.450 167 R N 2.599 123.094 120.500 -0.008 0.000 2.343 167 R HA 0.379 4.746 4.340 0.045 0.000 0.320 167 R C -1.215 175.111 176.300 0.043 0.000 0.956 167 R CA -0.853 55.248 56.100 0.002 0.000 0.836 167 R CB 0.732 31.028 30.300 -0.006 0.000 1.151 167 R HN 0.210 nan 8.270 nan 0.000 0.450 168 L N 3.862 125.141 121.223 0.092 0.000 2.376 168 L HA 0.339 4.706 4.340 0.045 0.000 0.275 168 L C -0.693 176.241 176.870 0.107 0.000 0.987 168 L CA -0.674 54.229 54.840 0.105 0.000 0.828 168 L CB 1.591 43.738 42.059 0.145 0.000 1.249 168 L HN 0.437 nan 8.230 nan 0.000 0.409 169 L N 4.489 125.750 121.223 0.063 0.000 2.513 169 L HA 0.209 4.576 4.340 0.045 0.000 0.272 169 L C -0.686 176.208 176.870 0.039 0.000 1.187 169 L CA 0.754 55.623 54.840 0.048 0.000 0.895 169 L CB 0.011 42.091 42.059 0.036 0.000 1.147 169 L HN 0.441 nan 8.230 nan 0.000 0.483 170 L N 6.018 127.253 121.223 0.020 0.000 2.287 170 L HA 0.474 4.841 4.340 0.045 0.000 0.287 170 L C 0.058 176.925 176.870 -0.005 0.000 1.022 170 L CA -0.463 54.365 54.840 -0.019 0.000 0.814 170 L CB 1.202 43.209 42.059 -0.087 0.000 1.217 170 L HN 0.659 nan 8.230 nan 0.000 0.420 171 E N 1.052 121.265 120.200 0.022 0.000 2.243 171 E HA 0.239 4.616 4.350 0.045 0.000 0.260 171 E C -0.478 176.179 176.600 0.095 0.000 0.985 171 E CA -0.926 55.517 56.400 0.072 0.000 0.858 171 E CB 1.485 31.247 29.700 0.104 0.000 1.210 171 E HN 0.465 nan 8.360 nan 0.000 0.411 172 H N 0.298 119.391 119.070 0.040 0.000 3.192 172 H HA -0.092 4.491 4.556 0.045 0.000 0.295 172 H C 0.821 176.232 175.328 0.138 0.000 0.943 172 H CA 1.864 57.925 56.048 0.021 0.000 1.416 172 H CB 0.047 29.826 29.762 0.029 0.000 1.434 172 H HN 0.836 nan 8.280 nan 0.000 0.565 173 G N 4.547 113.153 108.800 -0.324 0.000 2.213 173 G HA2 -0.247 3.741 3.960 0.045 0.000 0.236 173 G HA3 -0.247 3.741 3.960 0.045 0.000 0.236 173 G C -0.052 174.844 174.900 -0.008 0.000 0.991 173 G CA 0.151 45.141 45.100 -0.184 0.000 0.629 173 G HN 0.655 nan 8.290 nan 0.000 0.517 174 D N 0.467 120.864 120.400 -0.005 0.000 2.443 174 D HA 0.467 5.134 4.640 0.045 0.000 0.239 174 D C 0.378 176.658 176.300 -0.034 0.000 1.136 174 D CA 0.373 54.373 54.000 0.000 0.000 0.879 174 D CB 1.761 42.548 40.800 -0.023 0.000 1.195 174 D HN 0.244 nan 8.370 nan 0.000 0.443 175 V N 2.536 122.430 119.914 -0.034 0.000 2.588 175 V HA 0.381 4.528 4.120 0.045 0.000 0.304 175 V C -0.031 175.983 176.094 -0.133 0.000 1.042 175 V CA -0.810 61.432 62.300 -0.096 0.000 0.877 175 V CB 2.167 33.906 31.823 -0.140 0.000 0.996 175 V HN 0.239 nan 8.190 nan 0.000 0.425 176 V N 4.983 124.810 119.914 -0.146 0.000 2.555 176 V HA 0.644 4.791 4.120 0.045 0.000 0.302 176 V C -0.463 175.591 176.094 -0.067 0.000 1.038 176 V CA -0.625 61.605 62.300 -0.117 0.000 0.887 176 V CB 2.044 33.748 31.823 -0.198 0.000 0.991 176 V HN 0.596 nan 8.190 nan 0.000 0.434 177 V N 4.116 123.996 119.914 -0.057 0.000 2.588 177 V HA 0.630 4.777 4.120 0.045 0.000 0.304 177 V C -0.927 175.170 176.094 0.005 0.000 1.042 177 V CA -0.591 61.613 62.300 -0.159 0.000 0.877 177 V CB 1.698 33.401 31.823 -0.202 0.000 0.996 177 V HN 1.056 nan 8.190 nan 0.000 0.425 178 W N 3.100 124.207 121.300 -0.321 0.000 2.950 178 W HA 0.985 5.667 4.660 0.038 0.000 0.340 178 W C -0.071 176.237 176.519 -0.351 0.000 1.139 178 W CA -0.442 56.758 57.345 -0.241 0.000 1.188 178 W CB 1.825 31.236 29.460 -0.082 0.000 1.426 178 W HN 0.936 nan 8.180 nan 0.000 0.531 179 G N 0.036 108.802 108.800 -0.056 0.000 2.342 179 G HA2 0.556 4.543 3.960 0.045 0.000 0.297 179 G HA3 0.556 4.543 3.960 0.045 0.000 0.297 179 G C 0.164 175.084 174.900 0.033 0.000 1.313 179 G CA 0.074 45.056 45.100 -0.198 0.000 0.830 179 G HN 1.965 nan 8.290 nan 0.000 0.506 180 G N -0.077 108.753 108.800 0.050 0.000 2.622 180 G HA2 -0.317 3.671 3.960 0.045 0.000 0.307 180 G HA3 -0.317 3.671 3.960 0.045 0.000 0.307 180 G C 1.090 175.972 174.900 -0.031 0.000 1.226 180 G CA 1.246 46.377 45.100 0.051 0.000 0.997 180 G HN 1.106 nan 8.290 nan 0.000 0.551 181 E N 0.873 121.045 120.200 -0.046 0.000 2.209 181 E HA -0.068 4.309 4.350 0.045 0.000 0.196 181 E C 2.595 178.956 176.600 -0.398 0.000 0.993 181 E CA 1.586 57.925 56.400 -0.103 0.000 0.819 181 E CB -0.199 29.484 29.700 -0.028 0.000 0.745 181 E HN 0.590 nan 8.360 nan 0.000 0.477 182 S N 0.138 115.525 115.700 -0.522 0.000 2.557 182 S HA 0.158 4.655 4.470 0.045 0.000 0.223 182 S C 1.424 175.767 174.600 -0.429 0.000 0.969 182 S CA -0.357 57.116 58.200 -1.212 0.000 0.927 182 S CB 0.486 63.348 63.200 -0.564 0.000 0.806 182 S HN -0.011 nan 8.310 nan 0.000 0.489 183 R N 2.175 122.586 120.500 -0.148 0.000 2.091 183 R HA 0.117 4.484 4.340 0.045 0.000 0.238 183 R C 1.369 177.772 176.300 0.172 0.000 1.136 183 R CA 1.597 57.728 56.100 0.051 0.000 0.959 183 R CB -0.918 29.362 30.300 -0.033 0.000 0.856 183 R HN 0.546 nan 8.270 nan 0.000 0.437 184 L N 0.232 121.514 121.223 0.099 0.000 2.685 184 L HA 0.278 4.645 4.340 0.045 0.000 0.233 184 L C -0.049 176.943 176.870 0.205 0.000 1.173 184 L CA -0.606 54.323 54.840 0.148 0.000 0.961 184 L CB -0.116 42.006 42.059 0.106 0.000 1.217 184 L HN 0.046 nan 8.230 nan 0.000 0.478 185 F N -0.460 119.461 119.950 -0.049 0.000 2.518 185 F HA 0.039 4.585 4.527 0.032 0.000 0.359 185 F C 0.662 176.275 175.800 -0.311 0.000 1.118 185 F CA -0.875 56.956 58.000 -0.281 0.000 1.287 185 F CB 0.408 39.019 39.000 -0.648 0.000 1.132 185 F HN -0.079 nan 8.300 nan 0.000 0.587 186 Y N 2.833 123.011 120.300 -0.205 0.000 2.497 186 Y HA 0.082 4.654 4.550 0.036 0.000 0.334 186 Y C 0.739 176.384 175.900 -0.424 0.000 1.199 186 Y CA 0.225 58.146 58.100 -0.297 0.000 1.425 186 Y CB 0.250 38.536 38.460 -0.290 0.000 1.291 186 Y HN 0.400 nan 8.280 nan 0.000 0.562 187 H N -0.075 118.767 119.070 -0.381 0.000 3.014 187 H HA 0.814 5.395 4.556 0.042 0.000 0.337 187 H C -0.749 174.387 175.328 -0.320 0.000 1.320 187 H CA -1.038 54.721 56.048 -0.481 0.000 1.128 187 H CB 1.486 30.961 29.762 -0.479 0.000 1.862 187 H HN 0.801 nan 8.280 nan 0.000 0.536 188 G N 0.060 108.752 108.800 -0.180 0.000 2.430 188 G HA2 0.427 4.414 3.960 0.045 0.000 0.300 188 G HA3 0.427 4.414 3.960 0.045 0.000 0.300 188 G C -2.004 172.975 174.900 0.132 0.000 1.330 188 G CA -0.709 44.416 45.100 0.042 0.000 0.813 188 G HN 0.458 nan 8.290 nan 0.000 0.487 189 I N 0.832 121.515 120.570 0.189 0.000 2.533 189 I HA 0.345 4.542 4.170 0.045 0.000 0.290 189 I C -0.024 176.159 176.117 0.110 0.000 1.056 189 I CA -0.525 60.873 61.300 0.163 0.000 1.057 189 I CB 1.677 39.765 38.000 0.147 0.000 1.240 189 I HN 0.578 nan 8.210 nan 0.000 0.423 190 Q N 5.731 125.565 119.800 0.057 0.000 2.312 190 Q HA 0.330 4.697 4.340 0.045 0.000 0.236 190 Q C -2.231 173.801 176.000 0.053 0.000 0.965 190 Q CA -1.598 54.231 55.803 0.043 0.000 0.894 190 Q CB 0.429 29.178 28.738 0.019 0.000 1.225 190 Q HN 0.280 nan 8.270 nan 0.000 0.478 191 P HA -0.131 nan 4.420 nan 0.000 0.260 191 P C -0.848 176.481 177.300 0.047 0.000 1.172 191 P CA 0.176 63.313 63.100 0.063 0.000 0.760 191 P CB 0.227 31.951 31.700 0.041 0.000 0.773 192 L N 4.858 126.120 121.223 0.065 0.000 2.455 192 L HA 0.049 4.416 4.340 0.045 0.000 0.272 192 L C 0.569 177.453 176.870 0.024 0.000 1.174 192 L CA 0.575 55.433 54.840 0.030 0.000 0.869 192 L CB -0.098 41.992 42.059 0.051 0.000 1.130 192 L HN 0.248 nan 8.230 nan 0.000 0.474 193 K N 4.420 124.828 120.400 0.013 0.000 2.270 193 K HA 0.482 4.829 4.320 0.045 0.000 0.276 193 K C -0.009 176.603 176.600 0.021 0.000 1.023 193 K CA -0.369 55.929 56.287 0.018 0.000 0.955 193 K CB 0.780 33.291 32.500 0.018 0.000 0.975 193 K HN 0.795 nan 8.250 nan 0.000 0.471 194 A N 1.769 124.604 122.820 0.026 0.000 2.483 194 A HA 0.512 4.859 4.320 0.045 0.000 0.238 194 A C 0.507 178.118 177.584 0.046 0.000 1.070 194 A CA 0.701 52.758 52.037 0.032 0.000 0.770 194 A CB 0.202 19.222 19.000 0.033 0.000 1.008 194 A HN 0.833 nan 8.150 nan 0.000 0.497 195 G N -0.834 108.003 108.800 0.063 0.000 2.342 195 G HA2 0.492 4.479 3.960 0.045 0.000 0.297 195 G HA3 0.492 4.479 3.960 0.045 0.000 0.297 195 G C -1.537 173.458 174.900 0.158 0.000 1.313 195 G CA -0.430 44.730 45.100 0.100 0.000 0.830 195 G HN 1.296 nan 8.290 nan 0.000 0.506 196 F N 0.899 120.865 119.950 0.027 0.000 2.520 196 F HA 0.773 5.327 4.527 0.046 0.000 0.322 196 F C -0.712 175.122 175.800 0.056 0.000 1.103 196 F CA -0.764 57.253 58.000 0.028 0.000 0.926 196 F CB 2.138 41.139 39.000 0.003 0.000 1.154 196 F HN 0.615 nan 8.300 nan 0.000 0.453 197 H N 7.231 125.711 119.070 -0.984 0.000 2.667 197 H HA 0.343 4.926 4.556 0.046 0.000 0.353 197 H C -2.252 172.403 175.328 -1.121 0.000 1.072 197 H CA -2.078 53.497 56.048 -0.789 0.000 1.214 197 H CB 2.976 32.490 29.762 -0.414 0.000 1.600 197 H HN 0.384 nan 8.280 nan 0.000 0.527 198 P HA -0.103 nan 4.420 nan 0.000 0.219 198 P C 1.265 178.440 177.300 -0.208 0.000 1.146 198 P CA 0.888 63.734 63.100 -0.423 0.000 0.808 198 P CB 0.719 32.283 31.700 -0.227 0.000 0.779 199 L N -1.080 120.122 121.223 -0.036 0.000 2.408 199 L HA 0.082 4.449 4.340 0.045 0.000 0.215 199 L C 2.152 179.061 176.870 0.065 0.000 1.081 199 L CA 1.616 56.490 54.840 0.056 0.000 0.840 199 L CB -0.676 41.422 42.059 0.064 0.000 1.002 199 L HN 0.086 nan 8.230 nan 0.000 0.468 200 T N -4.533 110.043 114.554 0.036 0.000 3.010 200 T HA 0.218 4.595 4.350 0.045 0.000 0.257 200 T C 1.332 175.984 174.700 -0.081 0.000 1.020 200 T CA -0.197 61.908 62.100 0.008 0.000 0.938 200 T CB 0.869 69.696 68.868 -0.069 0.000 1.049 200 T HN -0.019 nan 8.240 nan 0.000 0.522 201 I N 2.092 122.538 120.570 -0.206 0.000 4.781 201 I HA -0.302 3.895 4.170 0.045 0.000 0.042 201 I C 0.512 176.512 176.117 -0.194 0.000 0.631 201 I CA 2.464 63.611 61.300 -0.255 0.000 0.598 201 I CB -1.996 35.991 38.000 -0.022 0.000 0.578 201 I HN 0.665 nan 8.210 nan 0.000 0.154 202 D N 0.768 121.110 120.400 -0.096 0.000 2.594 202 D HA 0.363 5.030 4.640 0.045 0.000 0.256 202 D C 0.213 176.457 176.300 -0.094 0.000 1.393 202 D CA 0.366 54.336 54.000 -0.050 0.000 0.797 202 D CB -0.305 40.499 40.800 0.007 0.000 1.110 202 D HN 0.708 nan 8.370 nan 0.000 0.495 203 C N -0.922 118.275 119.300 -0.172 0.000 3.213 203 C HA 0.852 5.339 4.460 0.045 0.000 0.319 203 C C -0.567 174.250 174.990 -0.287 0.000 1.386 203 C CA -1.163 57.708 59.018 -0.245 0.000 1.494 203 C CB 1.975 29.479 27.740 -0.393 0.000 1.905 203 C HN 0.260 nan 8.230 nan 0.000 0.456 204 R N 0.521 120.869 120.500 -0.253 0.000 2.514 204 R HA 0.652 5.019 4.340 0.045 0.000 0.301 204 R C -1.846 174.321 176.300 -0.223 0.000 0.962 204 R CA -0.319 55.659 56.100 -0.204 0.000 0.882 204 R CB 1.068 31.278 30.300 -0.151 0.000 1.143 204 R HN 0.855 nan 8.270 nan 0.000 0.452 205 Y N 1.905 122.223 120.300 0.031 0.000 2.446 205 Y HA 0.344 4.921 4.550 0.044 0.000 0.338 205 Y C 0.337 176.274 175.900 0.062 0.000 1.055 205 Y CA -0.718 57.428 58.100 0.077 0.000 1.101 205 Y CB 1.928 40.424 38.460 0.060 0.000 1.221 205 Y HN 0.553 nan 8.280 nan 0.000 0.460 206 N N 2.965 121.841 118.700 0.293 0.000 2.238 206 N HA 0.466 5.233 4.740 0.045 0.000 0.302 206 N C -2.109 173.436 175.510 0.059 0.000 1.072 206 N CA -0.439 52.697 53.050 0.143 0.000 0.792 206 N CB 1.457 40.048 38.487 0.174 0.000 1.425 206 N HN 0.699 nan 8.380 nan 0.000 0.478 207 L N 2.135 123.311 121.223 -0.078 0.000 2.313 207 L HA 0.425 4.792 4.340 0.045 0.000 0.283 207 L C -0.008 176.699 176.870 -0.273 0.000 1.013 207 L CA -0.782 53.891 54.840 -0.277 0.000 0.816 207 L CB 1.804 43.569 42.059 -0.488 0.000 1.236 207 L HN 0.588 nan 8.230 nan 0.000 0.419 208 T N -0.786 113.574 114.554 -0.323 0.000 2.791 208 T HA 0.612 4.989 4.350 0.045 0.000 0.288 208 T C -0.580 173.926 174.700 -0.322 0.000 0.999 208 T CA -0.480 61.483 62.100 -0.230 0.000 0.952 208 T CB 0.541 69.350 68.868 -0.099 0.000 0.938 208 T HN 0.099 nan 8.240 nan 0.000 0.444 209 F N 2.393 122.296 119.950 -0.079 0.000 2.404 209 F HA 0.697 5.251 4.527 0.044 0.000 0.339 209 F C 1.181 177.027 175.800 0.077 0.000 1.105 209 F CA -0.815 57.186 58.000 0.002 0.000 1.087 209 F CB 1.481 40.500 39.000 0.033 0.000 1.143 209 F HN 0.416 nan 8.300 nan 0.000 0.491 210 R N 0.985 121.641 120.500 0.260 0.000 2.764 210 R HA 0.311 4.678 4.340 0.045 0.000 0.270 210 R C -1.436 174.959 176.300 0.158 0.000 1.014 210 R CA -1.185 55.055 56.100 0.233 0.000 0.904 210 R CB 2.206 32.546 30.300 0.066 0.000 1.236 210 R HN 0.547 nan 8.270 nan 0.000 0.466 211 Q N 1.030 120.939 119.800 0.183 0.000 2.398 211 Q HA 0.384 4.751 4.340 0.045 0.000 0.251 211 Q C -0.523 175.432 176.000 -0.074 0.000 0.999 211 Q CA -0.077 55.750 55.803 0.040 0.000 0.874 211 Q CB 1.619 30.423 28.738 0.110 0.000 1.215 211 Q HN 0.848 nan 8.270 nan 0.000 0.470 212 A N 3.247 125.936 122.820 -0.218 0.000 2.252 212 A HA 0.371 4.719 4.320 0.045 0.000 0.213 212 A C 0.697 178.116 177.584 -0.274 0.000 1.188 212 A CA 0.638 52.390 52.037 -0.476 0.000 0.863 212 A CB 0.476 18.731 19.000 -1.242 0.000 0.893 212 A HN 0.725 nan 8.150 nan 0.000 0.495 213 G N -0.560 108.159 108.800 -0.135 0.000 2.971 213 G HA2 0.516 4.503 3.960 0.045 0.000 0.235 213 G HA3 0.516 4.503 3.960 0.045 0.000 0.235 213 G C -0.307 174.576 174.900 -0.029 0.000 1.351 213 G CA -0.577 44.486 45.100 -0.061 0.000 1.039 213 G HN 0.123 nan 8.290 nan 0.000 0.563 214 K N 0.000 120.391 120.400 -0.015 0.000 2.780 214 K HA 0.000 4.347 4.320 0.045 0.000 0.191 214 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 214 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543