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 3bwv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TRQRIAIDXD EVLADTLGAV VKAVNERADL NIKXESLNGK KLXXXXXXXX DATA SEQUENCE GLVXDILKEP GFFRNLDVXP HAQEVVKQLN EHYDIYIATA AXXVPTSFHD DATA SEQUENCE KYEWLLEYFP FLDPQHFVFC GRKNIILADY LIDDNPKQLE IFEGKSIXFT DATA SEQUENCE ASHNVYEHRF ERVSGWRDVK NYFNSIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.726 174.700 0.043 0.000 1.109 2 T CA 0.000 62.125 62.100 0.042 0.000 1.349 2 T CB 0.000 68.896 68.868 0.046 0.000 0.612 3 R N 1.769 122.304 120.500 0.058 0.000 2.349 3 R HA 0.530 4.870 4.340 -0.000 0.000 0.299 3 R C 0.439 176.806 176.300 0.112 0.000 1.027 3 R CA -0.568 55.566 56.100 0.057 0.000 0.958 3 R CB 1.100 31.445 30.300 0.074 0.000 1.047 3 R HN 0.721 nan 8.270 nan 0.000 0.468 4 Q N 1.990 121.863 119.800 0.121 0.000 2.443 4 Q HA 0.191 4.531 4.340 -0.000 0.000 0.232 4 Q C -0.237 176.021 176.000 0.430 0.000 1.026 4 Q CA 0.164 56.139 55.803 0.288 0.000 0.924 4 Q CB 0.895 29.888 28.738 0.424 0.000 1.256 4 Q HN 0.314 nan 8.270 nan 0.000 0.519 5 R N 0.800 121.569 120.500 0.449 0.000 2.621 5 R HA 0.562 4.902 4.340 -0.000 0.000 0.292 5 R C -0.872 175.679 176.300 0.418 0.000 0.969 5 R CA -0.567 55.776 56.100 0.405 0.000 0.887 5 R CB 1.370 31.823 30.300 0.255 0.000 1.180 5 R HN 0.503 nan 8.270 nan 0.000 0.450 6 I N 1.950 122.714 120.570 0.325 0.000 2.389 6 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 6 I C -0.162 176.076 176.117 0.201 0.000 0.999 6 I CA -0.740 60.692 61.300 0.220 0.000 1.129 6 I CB 2.040 40.017 38.000 -0.039 0.000 1.288 6 I HN 0.609 nan 8.210 nan 0.000 0.444 7 A N 8.027 130.926 122.820 0.132 0.000 2.290 7 A HA 0.828 5.148 4.320 -0.000 0.000 0.310 7 A C -0.509 177.064 177.584 -0.017 0.000 1.202 7 A CA -0.335 51.733 52.037 0.051 0.000 0.837 7 A CB 0.418 19.378 19.000 -0.067 0.000 1.139 7 A HN 0.689 nan 8.150 nan 0.000 0.509 8 I N 1.997 122.562 120.570 -0.009 0.000 2.466 8 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 8 I C -0.277 175.782 176.117 -0.097 0.000 1.026 8 I CA -0.678 60.610 61.300 -0.020 0.000 1.078 8 I CB 2.041 40.069 38.000 0.048 0.000 1.249 8 I HN 0.792 nan 8.210 nan 0.000 0.429 12 E N -0.352 119.852 120.200 0.007 0.000 3.181 12 E HA -0.184 4.166 4.350 -0.000 0.000 0.293 12 E C 0.283 176.886 176.600 0.006 0.000 0.936 12 E CA 0.590 57.033 56.400 0.071 0.000 0.975 12 E CB -0.990 28.794 29.700 0.139 0.000 1.496 12 E HN 0.300 nan 8.360 nan 0.000 0.429 13 V N -1.030 118.792 119.914 -0.154 0.000 3.889 13 V HA 0.057 4.177 4.120 -0.000 0.000 0.184 13 V C 1.689 177.699 176.094 -0.139 0.000 1.311 13 V CA 0.474 62.455 62.300 -0.531 0.000 1.277 13 V CB -0.045 31.515 31.823 -0.438 0.000 1.364 13 V HN 0.101 nan 8.190 nan 0.000 0.567 14 L N 0.557 121.770 121.223 -0.016 0.000 2.209 14 L HA 0.419 4.759 4.340 -0.000 0.000 0.207 14 L C 0.971 177.955 176.870 0.191 0.000 1.094 14 L CA 1.038 55.931 54.840 0.088 0.000 0.790 14 L CB -0.021 41.995 42.059 -0.072 0.000 0.932 14 L HN 0.375 nan 8.230 nan 0.000 0.447 15 A N -0.567 122.246 122.820 -0.012 0.000 2.331 15 A HA 0.299 4.619 4.320 -0.000 0.000 0.320 15 A C -0.904 176.659 177.584 -0.034 0.000 1.138 15 A CA -0.488 51.482 52.037 -0.112 0.000 0.790 15 A CB 0.895 19.516 19.000 -0.631 0.000 1.206 15 A HN 0.037 nan 8.150 nan 0.000 0.470 16 D N 2.873 123.283 120.400 0.018 0.000 2.600 16 D HA 0.088 4.728 4.640 -0.000 0.000 0.226 16 D C 1.642 177.941 176.300 -0.001 0.000 1.119 16 D CA 0.831 54.854 54.000 0.038 0.000 1.051 16 D CB 0.073 40.908 40.800 0.058 0.000 1.106 16 D HN 0.563 nan 8.370 nan 0.000 0.491 17 T N -0.247 114.312 114.554 0.009 0.000 2.904 17 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 17 T C 1.793 176.562 174.700 0.115 0.000 1.059 17 T CA 0.418 62.549 62.100 0.052 0.000 1.137 17 T CB -0.185 68.760 68.868 0.127 0.000 0.879 17 T HN 0.270 nan 8.240 nan 0.000 0.467 18 L N 1.873 123.152 121.223 0.094 0.000 2.109 18 L HA 0.368 4.708 4.340 -0.000 0.000 0.207 18 L C 2.694 179.608 176.870 0.074 0.000 1.086 18 L CA 1.828 56.720 54.840 0.087 0.000 0.760 18 L CB -1.194 40.917 42.059 0.086 0.000 0.910 18 L HN 0.370 nan 8.230 nan 0.000 0.437 19 G N -0.763 108.075 108.800 0.063 0.000 2.440 19 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 19 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 19 G C 1.587 176.517 174.900 0.050 0.000 1.154 19 G CA 0.883 46.013 45.100 0.049 0.000 0.767 19 G HN 0.615 nan 8.290 nan 0.000 0.552 20 A N -0.099 122.755 122.820 0.058 0.000 1.898 20 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 20 A C 2.600 180.283 177.584 0.164 0.000 1.181 20 A CA 1.750 53.837 52.037 0.082 0.000 0.620 20 A CB -0.563 18.431 19.000 -0.011 0.000 0.819 20 A HN 0.255 nan 8.150 nan 0.000 0.442 21 V N -0.510 119.508 119.914 0.172 0.000 2.358 21 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 21 V C 2.570 178.687 176.094 0.038 0.000 1.047 21 V CA 1.801 64.150 62.300 0.082 0.000 1.035 21 V CB -0.499 31.335 31.823 0.019 0.000 0.658 21 V HN 0.360 nan 8.190 nan 0.000 0.452 22 V N -0.024 119.916 119.914 0.043 0.000 2.295 22 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 22 V C 2.431 178.541 176.094 0.026 0.000 1.049 22 V CA 2.395 64.712 62.300 0.028 0.000 1.024 22 V CB -0.618 31.223 31.823 0.030 0.000 0.648 22 V HN 0.554 nan 8.190 nan 0.000 0.447 23 K N 0.091 120.512 120.400 0.035 0.000 2.032 23 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 23 K C 2.183 178.800 176.600 0.027 0.000 1.048 23 K CA 1.715 58.020 56.287 0.030 0.000 0.927 23 K CB -0.334 32.185 32.500 0.032 0.000 0.712 23 K HN 0.430 nan 8.250 nan 0.000 0.441 24 A N 0.607 123.449 122.820 0.037 0.000 1.858 24 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 24 A C 2.263 179.851 177.584 0.005 0.000 1.190 24 A CA 1.648 53.700 52.037 0.026 0.000 0.617 24 A CB -0.748 18.273 19.000 0.034 0.000 0.827 24 A HN 0.175 nan 8.150 nan 0.000 0.443 25 V N 1.115 121.027 119.914 -0.002 0.000 2.332 25 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 25 V C 2.378 178.471 176.094 -0.001 0.000 1.055 25 V CA 2.292 64.587 62.300 -0.009 0.000 1.038 25 V CB -1.068 30.748 31.823 -0.012 0.000 0.651 25 V HN 0.557 nan 8.190 nan 0.000 0.450 26 N N 0.042 118.745 118.700 0.005 0.000 2.069 26 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 26 N C 1.895 177.408 175.510 0.006 0.000 1.031 26 N CA 1.690 54.744 53.050 0.007 0.000 0.852 26 N CB -0.324 38.169 38.487 0.010 0.000 1.018 26 N HN 0.587 nan 8.380 nan 0.000 0.423 27 E N 0.375 120.579 120.200 0.007 0.000 2.051 27 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 27 E C 2.170 178.773 176.600 0.004 0.000 0.991 27 E CA 1.113 57.518 56.400 0.007 0.000 0.799 27 E CB 0.116 29.822 29.700 0.010 0.000 0.748 27 E HN 0.304 nan 8.360 nan 0.000 0.449 28 R N -0.205 120.295 120.500 0.001 0.000 2.055 28 R HA 0.053 4.393 4.340 -0.000 0.000 0.228 28 R C 1.999 178.297 176.300 -0.003 0.000 1.143 28 R CA 1.125 57.223 56.100 -0.003 0.000 0.945 28 R CB -0.181 30.115 30.300 -0.008 0.000 0.841 28 R HN 0.047 nan 8.270 nan 0.000 0.429 29 A N 1.420 124.237 122.820 -0.005 0.000 2.276 29 A HA 0.022 4.342 4.320 -0.000 0.000 0.212 29 A C -0.391 177.192 177.584 -0.001 0.000 1.230 29 A CA 0.164 52.199 52.037 -0.004 0.000 0.844 29 A CB -0.145 18.851 19.000 -0.006 0.000 0.860 29 A HN 0.383 nan 8.150 nan 0.000 0.486 30 D N -1.015 119.386 120.400 0.000 0.000 2.811 30 D HA -0.180 4.460 4.640 -0.000 0.000 0.231 30 D C 0.047 176.349 176.300 0.003 0.000 1.157 30 D CA 1.007 55.008 54.000 0.002 0.000 0.716 30 D CB -1.766 39.035 40.800 0.002 0.000 1.077 30 D HN 0.510 nan 8.370 nan 0.000 0.428 31 L N -0.213 121.012 121.223 0.003 0.000 2.472 31 L HA 0.412 4.752 4.340 -0.000 0.000 0.256 31 L C 1.449 178.323 176.870 0.006 0.000 1.111 31 L CA -0.583 54.259 54.840 0.004 0.000 0.800 31 L CB 0.511 42.572 42.059 0.003 0.000 1.286 31 L HN -0.149 nan 8.230 nan 0.000 0.479 32 N N 0.767 119.471 118.700 0.007 0.000 2.646 32 N HA 0.283 5.023 4.740 -0.000 0.000 0.296 32 N C -0.648 174.868 175.510 0.010 0.000 1.886 32 N CA -0.175 52.880 53.050 0.009 0.000 0.855 32 N CB 0.453 38.945 38.487 0.008 0.000 1.336 32 N HN 0.437 nan 8.380 nan 0.000 0.496 33 I N 1.581 122.157 120.570 0.010 0.000 2.826 33 I HA -0.116 4.054 4.170 -0.000 0.000 0.295 33 I C 1.197 177.323 176.117 0.014 0.000 1.213 33 I CA 0.614 61.921 61.300 0.012 0.000 1.436 33 I CB 0.259 38.266 38.000 0.011 0.000 1.348 33 I HN 0.211 nan 8.210 nan 0.000 0.570 37 S N 0.202 115.914 115.700 0.020 0.000 2.527 37 S HA 0.249 4.719 4.470 -0.000 0.000 0.222 37 S C 1.602 176.219 174.600 0.029 0.000 0.985 37 S CA 0.721 58.936 58.200 0.025 0.000 0.921 37 S CB -0.058 63.155 63.200 0.022 0.000 0.772 37 S HN 0.522 nan 8.310 nan 0.000 0.529 38 L N 1.094 122.330 121.223 0.023 0.000 2.640 38 L HA 0.212 4.552 4.340 -0.000 0.000 0.230 38 L C -0.059 176.819 176.870 0.014 0.000 1.123 38 L CA -0.238 54.617 54.840 0.025 0.000 0.900 38 L CB -0.240 41.834 42.059 0.026 0.000 1.146 38 L HN 0.102 nan 8.230 nan 0.000 0.484 39 N N 1.702 120.401 118.700 -0.001 0.000 2.411 39 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 39 N C 1.273 176.765 175.510 -0.029 0.000 1.266 39 N CA 1.278 54.292 53.050 -0.061 0.000 0.889 39 N CB 1.063 39.522 38.487 -0.047 0.000 1.069 39 N HN 0.355 nan 8.380 nan 0.000 0.476 40 G N 1.488 110.207 108.800 -0.135 0.000 2.179 40 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 40 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 40 G C 0.112 175.068 174.900 0.094 0.000 0.977 40 G CA 0.385 45.488 45.100 0.004 0.000 0.641 40 G HN 0.549 nan 8.290 nan 0.000 0.533 41 K N -0.779 119.666 120.400 0.075 0.000 2.267 41 K HA 0.663 4.983 4.320 -0.000 0.000 0.246 41 K C 0.753 177.404 176.600 0.084 0.000 0.954 41 K CA -0.833 55.500 56.287 0.077 0.000 0.824 41 K CB 1.641 34.176 32.500 0.058 0.000 1.167 41 K HN 0.021 nan 8.250 nan 0.000 0.431 42 K N 1.432 121.862 120.400 0.050 0.000 2.354 42 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 42 K C 0.533 177.135 176.600 0.003 0.000 1.038 42 K CA 0.569 56.864 56.287 0.013 0.000 1.052 42 K CB 0.150 32.625 32.500 -0.042 0.000 0.861 42 K HN 0.591 nan 8.250 nan 0.000 0.535 53 L N 1.010 122.207 121.223 -0.044 0.000 2.492 53 L HA 0.502 4.842 4.340 -0.000 0.000 0.223 53 L C 0.760 177.580 176.870 -0.083 0.000 1.132 53 L CA -0.000 54.806 54.840 -0.056 0.000 0.850 53 L CB -0.097 41.936 42.059 -0.043 0.000 0.966 53 L HN -0.041 nan 8.230 nan 0.000 0.454 57 I N 1.414 121.863 120.570 -0.201 0.000 2.163 57 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 57 I C 2.268 178.037 176.117 -0.581 0.000 1.085 57 I CA 1.160 62.276 61.300 -0.306 0.000 1.347 57 I CB -0.098 37.721 38.000 -0.302 0.000 1.044 57 I HN -0.003 nan 8.210 nan 0.000 0.408 58 L N 0.672 121.504 121.223 -0.651 0.000 2.201 58 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 58 L C 2.712 179.366 176.870 -0.361 0.000 1.105 58 L CA 1.443 55.777 54.840 -0.844 0.000 0.775 58 L CB -0.660 41.118 42.059 -0.468 0.000 0.913 58 L HN 0.242 nan 8.230 nan 0.000 0.440 59 K N 0.257 120.552 120.400 -0.174 0.000 2.404 59 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 59 K C 0.545 177.147 176.600 0.003 0.000 1.023 59 K CA 0.118 56.392 56.287 -0.022 0.000 1.094 59 K CB -0.442 32.050 32.500 -0.014 0.000 0.841 59 K HN 0.338 nan 8.250 nan 0.000 0.523 60 E N 1.848 122.029 120.200 -0.032 0.000 2.344 60 E HA 0.111 4.461 4.350 -0.000 0.000 0.270 60 E C -2.435 174.215 176.600 0.083 0.000 1.021 60 E CA -2.070 54.343 56.400 0.021 0.000 0.887 60 E CB 0.682 30.389 29.700 0.012 0.000 0.997 60 E HN 0.192 nan 8.360 nan 0.000 0.429 61 P HA -0.031 nan 4.420 nan 0.000 0.264 61 P C 0.603 177.965 177.300 0.103 0.000 1.193 61 P CA 0.800 63.963 63.100 0.105 0.000 0.763 61 P CB 0.643 32.392 31.700 0.081 0.000 0.810 62 G N 2.473 111.344 108.800 0.119 0.000 2.234 62 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.235 62 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.235 62 G C 0.823 175.758 174.900 0.058 0.000 0.997 62 G CA 0.181 45.331 45.100 0.084 0.000 0.623 62 G HN 0.500 nan 8.290 nan 0.000 0.514 63 F N 1.351 121.256 119.950 -0.074 0.000 2.065 63 F HA 0.099 4.626 4.527 0.000 0.000 0.298 63 F C 2.207 177.837 175.800 -0.284 0.000 1.112 63 F CA 2.534 60.397 58.000 -0.229 0.000 1.212 63 F CB -0.401 38.360 39.000 -0.399 0.000 0.975 63 F HN 0.127 nan 8.300 nan 0.000 0.476 64 F N 0.042 119.887 119.950 -0.175 0.000 2.502 64 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 64 F C 2.358 177.979 175.800 -0.298 0.000 1.111 64 F CA 0.910 58.698 58.000 -0.353 0.000 1.445 64 F CB -0.681 38.218 39.000 -0.167 0.000 1.081 64 F HN -0.098 nan 8.300 nan 0.000 0.558 65 R N 0.756 121.276 120.500 0.032 0.000 2.148 65 R HA 0.007 4.347 4.340 -0.000 0.000 0.223 65 R C 1.172 177.615 176.300 0.237 0.000 1.088 65 R CA 1.169 57.363 56.100 0.156 0.000 0.985 65 R CB -0.522 29.824 30.300 0.078 0.000 0.880 65 R HN 0.041 nan 8.270 nan 0.000 0.451 66 N N -0.155 118.560 118.700 0.025 0.000 2.270 66 N HA 0.088 4.828 4.740 -0.000 0.000 0.198 66 N C -0.471 175.029 175.510 -0.017 0.000 1.117 66 N CA 0.036 53.103 53.050 0.029 0.000 0.845 66 N CB 0.309 38.769 38.487 -0.044 0.000 0.980 66 N HN 0.170 nan 8.380 nan 0.000 0.486 67 L N 1.060 122.236 121.223 -0.078 0.000 2.456 67 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 67 L C 0.336 177.291 176.870 0.142 0.000 1.189 67 L CA -0.133 54.632 54.840 -0.126 0.000 0.846 67 L CB 0.377 42.199 42.059 -0.395 0.000 1.111 67 L HN -0.117 nan 8.230 nan 0.000 0.475 68 D N 1.390 121.806 120.400 0.027 0.000 2.372 68 D HA 0.215 4.855 4.640 -0.000 0.000 0.243 68 D C 0.253 176.610 176.300 0.096 0.000 1.121 68 D CA -0.232 53.772 54.000 0.006 0.000 0.898 68 D CB 1.370 42.164 40.800 -0.010 0.000 1.202 68 D HN 0.044 nan 8.370 nan 0.000 0.428 72 H N -0.087 119.053 119.070 0.117 0.000 3.631 72 H HA -0.229 4.326 4.556 -0.000 0.000 0.202 72 H C 1.293 176.618 175.328 -0.004 0.000 1.029 72 H CA 1.253 57.361 56.048 0.100 0.000 1.208 72 H CB -1.758 28.122 29.762 0.196 0.000 1.124 72 H HN 0.557 nan 8.280 nan 0.000 0.329 73 A N 0.878 123.612 122.820 -0.143 0.000 1.933 73 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 73 A C 2.417 179.853 177.584 -0.247 0.000 1.175 73 A CA 1.837 53.474 52.037 -0.668 0.000 0.628 73 A CB -0.366 18.157 19.000 -0.794 0.000 0.814 73 A HN 0.571 nan 8.150 nan 0.000 0.444 74 Q N -0.876 118.820 119.800 -0.173 0.000 2.084 74 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 74 Q C 2.151 178.105 176.000 -0.076 0.000 0.978 74 Q CA 1.613 57.287 55.803 -0.215 0.000 0.844 74 Q CB -0.160 28.344 28.738 -0.391 0.000 0.898 74 Q HN 0.853 nan 8.270 nan 0.000 0.426 75 E N 0.111 120.274 120.200 -0.060 0.000 2.047 75 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 75 E C 1.935 178.525 176.600 -0.017 0.000 0.987 75 E CA 1.178 57.553 56.400 -0.042 0.000 0.799 75 E CB 0.223 29.944 29.700 0.035 0.000 0.752 75 E HN 0.131 nan 8.360 nan 0.000 0.449 76 V N 0.441 120.384 119.914 0.049 0.000 2.453 76 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 76 V C 2.366 178.509 176.094 0.082 0.000 1.048 76 V CA 1.089 63.464 62.300 0.125 0.000 1.049 76 V CB 0.040 32.058 31.823 0.325 0.000 0.672 76 V HN 0.194 nan 8.190 nan 0.000 0.457 77 V N 0.073 119.994 119.914 0.011 0.000 2.343 77 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 77 V C 2.412 178.571 176.094 0.109 0.000 1.051 77 V CA 2.313 64.670 62.300 0.095 0.000 1.036 77 V CB -0.647 31.277 31.823 0.168 0.000 0.654 77 V HN 0.543 nan 8.190 nan 0.000 0.451 78 K N -0.241 120.074 120.400 -0.142 0.000 2.063 78 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 78 K C 2.273 178.722 176.600 -0.252 0.000 1.048 78 K CA 1.769 57.693 56.287 -0.606 0.000 0.928 78 K CB -0.117 31.752 32.500 -1.051 0.000 0.713 78 K HN 0.535 nan 8.250 nan 0.000 0.442 79 Q N 0.324 120.055 119.800 -0.116 0.000 2.084 79 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 79 Q C 2.225 178.259 176.000 0.056 0.000 0.978 79 Q CA 1.459 57.248 55.803 -0.024 0.000 0.844 79 Q CB -0.075 28.686 28.738 0.039 0.000 0.898 79 Q HN 0.326 nan 8.270 nan 0.000 0.426 80 L N 0.782 122.055 121.223 0.082 0.000 2.079 80 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 80 L C 2.102 179.080 176.870 0.180 0.000 1.081 80 L CA 0.839 55.753 54.840 0.123 0.000 0.752 80 L CB -0.433 41.606 42.059 -0.033 0.000 0.896 80 L HN 0.283 nan 8.230 nan 0.000 0.433 81 N N 0.347 119.110 118.700 0.105 0.000 2.443 81 N HA -0.190 4.550 4.740 -0.000 0.000 0.184 81 N C 1.593 177.105 175.510 0.003 0.000 1.037 81 N CA 0.969 54.083 53.050 0.106 0.000 0.896 81 N CB 0.055 38.634 38.487 0.153 0.000 0.959 81 N HN 0.376 nan 8.380 nan 0.000 0.442 82 E N -1.414 118.715 120.200 -0.118 0.000 2.204 82 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 82 E C 0.899 177.210 176.600 -0.481 0.000 0.989 82 E CA 0.919 57.110 56.400 -0.348 0.000 0.824 82 E CB 0.009 29.383 29.700 -0.543 0.000 0.756 82 E HN 0.615 nan 8.360 nan 0.000 0.477 83 H N -2.300 116.784 119.070 0.024 0.000 3.017 83 H HA 0.166 4.722 4.556 -0.000 0.000 0.255 83 H C -0.193 174.990 175.328 -0.242 0.000 0.990 83 H CA 0.274 56.250 56.048 -0.120 0.000 1.205 83 H CB 0.653 30.303 29.762 -0.187 0.000 1.460 83 H HN 0.045 nan 8.280 nan 0.000 0.478 84 Y N 1.277 121.649 120.300 0.120 0.000 2.462 84 Y HA 0.255 4.805 4.550 -0.000 0.000 0.346 84 Y C 0.018 175.988 175.900 0.116 0.000 0.976 84 Y CA -1.210 56.959 58.100 0.114 0.000 1.044 84 Y CB 1.377 39.871 38.460 0.056 0.000 1.230 84 Y HN -0.119 nan 8.280 nan 0.000 0.455 85 D N 2.777 123.362 120.400 0.308 0.000 2.389 85 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 85 D C -0.434 176.037 176.300 0.285 0.000 1.128 85 D CA 0.360 54.521 54.000 0.268 0.000 0.884 85 D CB 0.991 41.960 40.800 0.281 0.000 1.194 85 D HN 0.233 nan 8.370 nan 0.000 0.441 86 I N 2.843 123.530 120.570 0.195 0.000 2.362 86 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 86 I C -0.452 175.704 176.117 0.065 0.000 0.994 86 I CA -0.614 60.791 61.300 0.176 0.000 1.158 86 I CB 0.381 38.475 38.000 0.158 0.000 1.315 86 I HN 0.206 nan 8.210 nan 0.000 0.451 87 Y N 5.440 125.801 120.300 0.102 0.000 2.468 87 Y HA 0.540 5.090 4.550 -0.000 0.000 0.342 87 Y C 0.205 176.130 175.900 0.043 0.000 1.021 87 Y CA -0.888 57.268 58.100 0.093 0.000 1.079 87 Y CB 2.035 40.498 38.460 0.006 0.000 1.226 87 Y HN 0.251 nan 8.280 nan 0.000 0.460 88 I N 2.622 123.295 120.570 0.172 0.000 2.378 88 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 88 I C -0.238 175.813 176.117 -0.110 0.000 0.992 88 I CA -0.992 60.277 61.300 -0.053 0.000 1.154 88 I CB 0.944 38.790 38.000 -0.256 0.000 1.315 88 I HN 0.671 nan 8.210 nan 0.000 0.448 89 A N 4.433 127.160 122.820 -0.155 0.000 2.343 89 A HA 0.838 5.158 4.320 -0.000 0.000 0.316 89 A C -0.253 177.196 177.584 -0.226 0.000 1.104 89 A CA -0.514 51.417 52.037 -0.176 0.000 0.768 89 A CB 1.713 20.647 19.000 -0.110 0.000 1.213 89 A HN 0.698 nan 8.150 nan 0.000 0.456 90 T N 0.272 114.671 114.554 -0.257 0.000 2.885 90 T HA 0.639 4.989 4.350 -0.000 0.000 0.322 90 T C -0.609 174.049 174.700 -0.069 0.000 1.387 90 T CA 0.306 62.290 62.100 -0.194 0.000 1.041 90 T CB 1.289 69.997 68.868 -0.266 0.000 1.287 90 T HN 1.764 nan 8.240 nan 0.000 0.491 91 A N 1.727 124.529 122.820 -0.030 0.000 2.302 91 A HA 0.980 5.300 4.320 -0.000 0.000 0.285 91 A C 0.275 177.898 177.584 0.064 0.000 1.105 91 A CA 0.178 52.240 52.037 0.042 0.000 0.816 91 A CB 0.399 19.407 19.000 0.012 0.000 1.067 91 A HN 1.567 nan 8.150 nan 0.000 0.489 96 P HA 0.039 nan 4.420 nan 0.000 0.216 96 P C 1.439 178.814 177.300 0.125 0.000 1.156 96 P CA 2.242 65.396 63.100 0.090 0.000 0.855 96 P CB 0.269 32.011 31.700 0.069 0.000 0.786 97 T N -3.534 111.111 114.554 0.151 0.000 3.086 97 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 97 T C 1.694 176.522 174.700 0.213 0.000 1.074 97 T CA 0.497 62.703 62.100 0.177 0.000 0.988 97 T CB -0.696 68.266 68.868 0.158 0.000 0.988 97 T HN 0.119 nan 8.240 nan 0.000 0.530 98 S N 1.375 117.205 115.700 0.217 0.000 2.383 98 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 98 S C 1.682 176.343 174.600 0.101 0.000 1.026 98 S CA 0.391 58.696 58.200 0.175 0.000 0.981 98 S CB -0.979 62.261 63.200 0.068 0.000 0.818 98 S HN 0.447 nan 8.310 nan 0.000 0.472 99 F N 2.997 122.961 119.950 0.024 0.000 2.069 99 F HA -0.138 4.389 4.527 0.000 0.000 0.298 99 F C 2.400 178.272 175.800 0.120 0.000 1.113 99 F CA 2.147 60.153 58.000 0.010 0.000 1.214 99 F CB -1.122 37.809 39.000 -0.115 0.000 0.978 99 F HN 0.366 nan 8.300 nan 0.000 0.474 100 H N 0.142 119.093 119.070 -0.199 0.000 2.321 100 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 100 H C 1.959 176.936 175.328 -0.586 0.000 1.087 100 H CA 2.338 58.068 56.048 -0.531 0.000 1.319 100 H CB -0.684 28.957 29.762 -0.202 0.000 1.379 100 H HN 0.266 nan 8.280 nan 0.000 0.501 101 D N 0.284 120.533 120.400 -0.252 0.000 2.117 101 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 101 D C 2.077 178.291 176.300 -0.142 0.000 0.987 101 D CA 1.171 55.063 54.000 -0.180 0.000 0.829 101 D CB -0.117 40.733 40.800 0.084 0.000 0.961 101 D HN 0.420 nan 8.370 nan 0.000 0.460 102 K N -0.070 120.262 120.400 -0.113 0.000 2.057 102 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 102 K C 2.346 178.950 176.600 0.007 0.000 1.049 102 K CA 1.225 57.471 56.287 -0.068 0.000 0.931 102 K CB -0.318 32.131 32.500 -0.085 0.000 0.714 102 K HN 0.311 nan 8.250 nan 0.000 0.440 103 Y N 1.080 121.312 120.300 -0.112 0.000 2.242 103 Y HA -0.030 4.520 4.550 -0.000 0.000 0.291 103 Y C 1.532 177.415 175.900 -0.028 0.000 1.137 103 Y CA 0.935 58.998 58.100 -0.063 0.000 1.181 103 Y CB -0.658 37.741 38.460 -0.103 0.000 0.989 103 Y HN 0.025 nan 8.280 nan 0.000 0.527 104 E N -0.391 119.546 120.200 -0.438 0.000 2.077 104 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 104 E C 1.770 178.351 176.600 -0.031 0.000 0.989 104 E CA 1.358 57.583 56.400 -0.292 0.000 0.800 104 E CB -0.594 28.774 29.700 -0.554 0.000 0.746 104 E HN 0.688 nan 8.360 nan 0.000 0.452 105 W N 1.490 122.710 121.300 -0.133 0.000 2.358 105 W HA -0.168 4.492 4.660 0.000 0.000 0.303 105 W C 1.800 178.386 176.519 0.112 0.000 1.208 105 W CA 1.312 58.679 57.345 0.037 0.000 1.274 105 W CB -0.161 29.339 29.460 0.066 0.000 1.138 105 W HN -0.033 nan 8.180 nan 0.000 0.515 106 L N -0.049 121.370 121.223 0.325 0.000 2.046 106 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 106 L C 2.468 179.407 176.870 0.116 0.000 1.077 106 L CA 1.154 56.089 54.840 0.158 0.000 0.747 106 L CB -0.989 40.936 42.059 -0.223 0.000 0.896 106 L HN 0.049 nan 8.230 nan 0.000 0.432 107 L N -0.529 120.773 121.223 0.131 0.000 2.083 107 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 107 L C 2.615 179.425 176.870 -0.101 0.000 1.083 107 L CA 1.239 56.124 54.840 0.075 0.000 0.752 107 L CB -0.416 41.712 42.059 0.116 0.000 0.899 107 L HN 0.348 nan 8.230 nan 0.000 0.433 108 E N -0.434 119.626 120.200 -0.233 0.000 2.046 108 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 108 E C 1.996 178.229 176.600 -0.613 0.000 0.982 108 E CA 1.343 57.449 56.400 -0.491 0.000 0.800 108 E CB 0.035 29.256 29.700 -0.797 0.000 0.756 108 E HN 0.439 nan 8.360 nan 0.000 0.449 109 Y N -1.611 118.418 120.300 -0.452 0.000 2.476 109 Y HA 0.123 4.673 4.550 -0.000 0.000 0.283 109 Y C 0.450 175.853 175.900 -0.828 0.000 1.109 109 Y CA 0.301 57.993 58.100 -0.680 0.000 1.246 109 Y CB 0.576 38.403 38.460 -1.054 0.000 1.068 109 Y HN -0.039 nan 8.280 nan 0.000 0.552 110 F N 1.108 120.869 119.950 -0.314 0.000 2.627 110 F HA 0.367 4.894 4.527 0.000 0.000 0.329 110 F C -1.833 173.611 175.800 -0.594 0.000 1.378 110 F CA -2.427 55.236 58.000 -0.561 0.000 1.134 110 F CB 0.627 39.306 39.000 -0.535 0.000 1.229 110 F HN -0.111 nan 8.300 nan 0.000 0.537 111 P HA -0.159 nan 4.420 nan 0.000 0.230 111 P C 1.416 178.643 177.300 -0.121 0.000 1.158 111 P CA 1.060 64.077 63.100 -0.138 0.000 0.769 111 P CB -0.279 31.378 31.700 -0.071 0.000 0.807 112 F N -1.212 118.750 119.950 0.020 0.000 2.661 112 F HA 0.186 4.713 4.527 0.000 0.000 0.298 112 F C 0.942 176.749 175.800 0.011 0.000 1.137 112 F CA -0.475 57.527 58.000 0.002 0.000 1.454 112 F CB -1.446 37.550 39.000 -0.006 0.000 1.103 112 F HN -0.296 nan 8.300 nan 0.000 0.577 113 L N 1.407 122.417 121.223 -0.355 0.000 2.418 113 L HA 0.210 4.550 4.340 -0.000 0.000 0.265 113 L C -0.113 176.647 176.870 -0.183 0.000 1.143 113 L CA -0.638 54.109 54.840 -0.155 0.000 0.809 113 L CB 0.409 42.412 42.059 -0.093 0.000 1.124 113 L HN -0.010 nan 8.230 nan 0.000 0.456 114 D N 2.422 122.631 120.400 -0.318 0.000 2.280 114 D HA 0.203 4.843 4.640 -0.000 0.000 0.243 114 D C -1.894 173.939 176.300 -0.779 0.000 1.129 114 D CA -2.139 51.550 54.000 -0.518 0.000 0.848 114 D CB 1.871 42.215 40.800 -0.760 0.000 1.107 114 D HN 0.127 nan 8.370 nan 0.000 0.471 115 P HA -0.095 nan 4.420 nan 0.000 0.225 115 P C 1.019 177.813 177.300 -0.843 0.000 1.148 115 P CA 0.742 62.940 63.100 -1.505 0.000 0.779 115 P CB 0.293 31.532 31.700 -0.769 0.000 0.780 116 Q N -1.430 118.084 119.800 -0.478 0.000 2.437 116 Q HA -0.115 4.225 4.340 -0.000 0.000 0.210 116 Q C 1.034 177.068 176.000 0.056 0.000 0.972 116 Q CA 1.092 56.796 55.803 -0.165 0.000 0.903 116 Q CB -0.625 28.047 28.738 -0.110 0.000 0.967 116 Q HN 0.633 nan 8.270 nan 0.000 0.486 117 H N -1.242 117.652 119.070 -0.293 0.000 2.520 117 H HA 0.127 4.683 4.556 -0.000 0.000 0.284 117 H C -0.499 174.923 175.328 0.157 0.000 1.037 117 H CA -0.662 55.257 56.048 -0.215 0.000 1.168 117 H CB 0.397 29.743 29.762 -0.693 0.000 1.497 117 H HN -0.012 nan 8.280 nan 0.000 0.547 118 F N 1.972 121.985 119.950 0.105 0.000 2.420 118 F HA 0.226 4.752 4.527 -0.000 0.000 0.352 118 F C 0.323 176.112 175.800 -0.019 0.000 1.108 118 F CA -1.181 56.811 58.000 -0.014 0.000 1.162 118 F CB 0.725 39.738 39.000 0.021 0.000 1.118 118 F HN -0.223 nan 8.300 nan 0.000 0.510 119 V N 5.197 125.099 119.914 -0.019 0.000 2.378 119 V HA 0.356 4.476 4.120 -0.000 0.000 0.288 119 V C -0.688 175.231 176.094 -0.292 0.000 1.016 119 V CA -0.794 61.494 62.300 -0.020 0.000 0.840 119 V CB 1.197 33.051 31.823 0.052 0.000 0.994 119 V HN 0.387 nan 8.190 nan 0.000 0.431 120 F N 4.811 124.843 119.950 0.136 0.000 2.332 120 F HA 0.655 5.182 4.527 -0.000 0.000 0.368 120 F C 0.528 176.356 175.800 0.047 0.000 1.110 120 F CA -0.571 57.486 58.000 0.095 0.000 1.087 120 F CB 1.085 40.164 39.000 0.133 0.000 1.235 120 F HN 0.653 nan 8.300 nan 0.000 0.470 121 C N -0.360 119.015 119.300 0.123 0.000 3.291 121 C HA 0.869 5.329 4.460 -0.000 0.000 0.316 121 C C 1.069 176.088 174.990 0.048 0.000 1.391 121 C CA -0.301 58.764 59.018 0.078 0.000 1.394 121 C CB 1.443 29.214 27.740 0.050 0.000 1.744 121 C HN 0.839 nan 8.230 nan 0.000 0.461 122 G N 0.023 108.845 108.800 0.036 0.000 2.510 122 G HA2 0.295 4.255 3.960 -0.000 0.000 0.212 122 G HA3 0.295 4.255 3.960 -0.000 0.000 0.212 122 G C 0.477 175.384 174.900 0.012 0.000 1.151 122 G CA 0.012 45.125 45.100 0.021 0.000 0.817 122 G HN 0.780 nan 8.290 nan 0.000 0.534 123 R N 0.136 120.646 120.500 0.017 0.000 2.480 123 R HA 0.408 4.748 4.340 -0.000 0.000 0.306 123 R C 0.088 176.405 176.300 0.028 0.000 0.958 123 R CA -0.424 55.688 56.100 0.019 0.000 0.861 123 R CB 1.791 32.105 30.300 0.023 0.000 1.171 123 R HN -0.001 nan 8.270 nan 0.000 0.445 124 K N 1.732 122.149 120.400 0.030 0.000 2.458 124 K HA -0.043 4.277 4.320 -0.000 0.000 0.194 124 K C 1.004 177.689 176.600 0.143 0.000 1.024 124 K CA 0.093 56.411 56.287 0.051 0.000 1.108 124 K CB 0.226 32.718 32.500 -0.012 0.000 0.846 124 K HN 0.526 nan 8.250 nan 0.000 0.518 125 N N 1.166 119.930 118.700 0.108 0.000 2.519 125 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 125 N C 1.326 176.870 175.510 0.057 0.000 1.062 125 N CA 0.885 53.989 53.050 0.089 0.000 0.910 125 N CB -0.044 38.471 38.487 0.046 0.000 0.958 125 N HN 0.135 nan 8.380 nan 0.000 0.445 126 I N 0.730 121.334 120.570 0.058 0.000 3.428 126 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 126 I C 0.388 176.527 176.117 0.035 0.000 1.287 126 I CA -0.592 60.729 61.300 0.034 0.000 1.396 126 I CB -0.076 37.941 38.000 0.029 0.000 1.062 126 I HN 0.037 nan 8.210 nan 0.000 0.471 127 I N 1.679 122.302 120.570 0.088 0.000 2.352 127 I HA 0.074 4.244 4.170 -0.000 0.000 0.290 127 I C -0.508 175.667 176.117 0.097 0.000 1.036 127 I CA -0.713 60.642 61.300 0.092 0.000 1.336 127 I CB 1.057 39.152 38.000 0.158 0.000 1.407 127 I HN -0.100 nan 8.210 nan 0.000 0.497 128 L N 8.402 129.618 121.223 -0.012 0.000 2.282 128 L HA 0.639 4.979 4.340 -0.000 0.000 0.287 128 L C -0.097 176.755 176.870 -0.029 0.000 1.075 128 L CA 0.213 55.025 54.840 -0.046 0.000 0.839 128 L CB -0.132 41.882 42.059 -0.075 0.000 1.219 128 L HN 0.694 nan 8.230 nan 0.000 0.434 129 A N 3.463 126.339 122.820 0.094 0.000 2.606 129 A HA 0.446 4.766 4.320 -0.000 0.000 0.293 129 A C 0.349 178.057 177.584 0.207 0.000 1.082 129 A CA -0.516 51.626 52.037 0.175 0.000 0.685 129 A CB 0.823 19.970 19.000 0.246 0.000 1.284 129 A HN 0.612 nan 8.150 nan 0.000 0.408 130 D N -0.618 119.894 120.400 0.187 0.000 2.178 130 D HA 0.004 4.644 4.640 -0.000 0.000 0.202 130 D C -0.583 175.616 176.300 -0.169 0.000 0.974 130 D CA 2.137 56.135 54.000 -0.003 0.000 0.841 130 D CB 0.069 40.933 40.800 0.107 0.000 0.953 130 D HN 0.508 nan 8.370 nan 0.000 0.478 131 Y N -0.744 119.788 120.300 0.387 0.000 2.534 131 Y HA 0.442 4.991 4.550 -0.000 0.000 0.345 131 Y C -0.693 175.265 175.900 0.097 0.000 1.031 131 Y CA -1.128 57.176 58.100 0.341 0.000 1.022 131 Y CB 1.985 40.639 38.460 0.323 0.000 1.292 131 Y HN -0.279 nan 8.280 nan 0.000 0.459 132 L N 4.072 125.262 121.223 -0.054 0.000 2.381 132 L HA 0.694 5.034 4.340 -0.000 0.000 0.274 132 L C -1.568 175.186 176.870 -0.192 0.000 0.988 132 L CA -0.415 54.142 54.840 -0.471 0.000 0.824 132 L CB 1.061 42.304 42.059 -1.361 0.000 1.263 132 L HN 0.577 nan 8.230 nan 0.000 0.410 133 I N 4.980 125.486 120.570 -0.106 0.000 2.307 133 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 133 I C -0.701 175.341 176.117 -0.126 0.000 1.021 133 I CA -0.178 61.075 61.300 -0.078 0.000 1.224 133 I CB 1.091 39.078 38.000 -0.021 0.000 1.376 133 I HN 0.562 nan 8.210 nan 0.000 0.470 134 D N 5.006 125.334 120.400 -0.120 0.000 2.753 134 D HA 0.081 4.721 4.640 -0.000 0.000 0.224 134 D C -0.121 176.160 176.300 -0.032 0.000 1.213 134 D CA -0.338 53.596 54.000 -0.110 0.000 0.833 134 D CB 2.468 43.169 40.800 -0.165 0.000 1.607 134 D HN 0.631 nan 8.370 nan 0.000 0.463 135 D N 0.902 121.317 120.400 0.026 0.000 2.348 135 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 135 D C 0.156 176.542 176.300 0.144 0.000 0.998 135 D CA -0.069 53.994 54.000 0.105 0.000 0.873 135 D CB 0.259 41.181 40.800 0.204 0.000 0.925 135 D HN 0.082 nan 8.370 nan 0.000 0.524 136 N N 1.784 120.534 118.700 0.083 0.000 2.439 136 N HA 0.121 4.861 4.740 -0.000 0.000 0.249 136 N C -1.751 173.767 175.510 0.014 0.000 1.003 136 N CA -2.101 51.010 53.050 0.101 0.000 0.942 136 N CB 1.825 40.323 38.487 0.017 0.000 1.115 136 N HN -0.195 nan 8.380 nan 0.000 0.505 137 P HA -0.119 nan 4.420 nan 0.000 0.222 137 P C 0.857 178.189 177.300 0.054 0.000 1.147 137 P CA 0.833 63.973 63.100 0.066 0.000 0.790 137 P CB 0.411 32.261 31.700 0.251 0.000 0.780 138 K N -0.410 120.022 120.400 0.054 0.000 2.148 138 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 138 K C 2.392 178.998 176.600 0.010 0.000 1.050 138 K CA 1.086 57.400 56.287 0.045 0.000 0.942 138 K CB -0.933 31.589 32.500 0.036 0.000 0.724 138 K HN 0.333 nan 8.250 nan 0.000 0.446 139 Q N 0.074 119.854 119.800 -0.033 0.000 2.096 139 Q HA 0.136 4.476 4.340 -0.000 0.000 0.197 139 Q C 2.347 178.295 176.000 -0.087 0.000 0.964 139 Q CA 1.174 56.947 55.803 -0.050 0.000 0.838 139 Q CB -0.326 28.365 28.738 -0.078 0.000 0.906 139 Q HN 0.395 nan 8.270 nan 0.000 0.444 140 L N 1.271 122.349 121.223 -0.242 0.000 2.083 140 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 140 L C 2.441 179.117 176.870 -0.323 0.000 1.083 140 L CA 1.590 56.136 54.840 -0.489 0.000 0.752 140 L CB -0.552 40.805 42.059 -1.170 0.000 0.899 140 L HN 0.350 nan 8.230 nan 0.000 0.433 141 E N 1.197 121.345 120.200 -0.086 0.000 2.204 141 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 141 E C 2.008 178.691 176.600 0.138 0.000 0.989 141 E CA 1.494 58.023 56.400 0.215 0.000 0.824 141 E CB -0.311 29.565 29.700 0.293 0.000 0.756 141 E HN 0.760 nan 8.360 nan 0.000 0.477 142 I N -2.337 118.289 120.570 0.092 0.000 3.645 142 I HA 0.239 4.409 4.170 -0.000 0.000 0.300 142 I C 0.528 176.706 176.117 0.101 0.000 1.260 142 I CA -0.740 60.609 61.300 0.082 0.000 1.365 142 I CB -0.040 37.997 38.000 0.062 0.000 1.077 142 I HN -0.140 nan 8.210 nan 0.000 0.439 143 F N 3.815 123.744 119.950 -0.036 0.000 2.572 143 F HA 0.113 4.640 4.527 -0.000 0.000 0.370 143 F C 1.248 177.035 175.800 -0.021 0.000 1.103 143 F CA 0.073 58.049 58.000 -0.040 0.000 1.286 143 F CB 0.555 39.515 39.000 -0.066 0.000 1.105 143 F HN 0.087 nan 8.300 nan 0.000 0.583 144 E N 3.290 123.034 120.200 -0.759 0.000 2.474 144 E HA 0.144 4.494 4.350 -0.000 0.000 0.194 144 E C 1.193 177.375 176.600 -0.696 0.000 1.041 144 E CA 0.194 56.254 56.400 -0.567 0.000 0.874 144 E CB 0.201 29.701 29.700 -0.334 0.000 0.914 144 E HN 0.806 nan 8.360 nan 0.000 0.498 145 G N 1.616 109.580 108.800 -1.393 0.000 2.494 145 G HA2 0.128 4.088 3.960 -0.000 0.000 0.270 145 G HA3 0.128 4.088 3.960 -0.000 0.000 0.270 145 G C -0.284 174.518 174.900 -0.162 0.000 1.423 145 G CA -0.558 44.128 45.100 -0.690 0.000 1.055 145 G HN -0.086 nan 8.290 nan 0.000 0.536 146 K N 0.239 120.663 120.400 0.040 0.000 2.349 146 K HA 0.344 4.664 4.320 -0.000 0.000 0.289 146 K C -0.185 176.606 176.600 0.319 0.000 1.064 146 K CA 0.049 56.403 56.287 0.112 0.000 0.947 146 K CB 0.318 32.792 32.500 -0.043 0.000 1.007 146 K HN 0.165 nan 8.250 nan 0.000 0.478 147 S N 5.052 120.908 115.700 0.259 0.000 2.465 147 S HA 0.445 4.915 4.470 -0.000 0.000 0.279 147 S C 0.143 174.758 174.600 0.026 0.000 1.201 147 S CA -0.606 57.666 58.200 0.121 0.000 1.053 147 S CB 0.098 63.291 63.200 -0.012 0.000 0.953 147 S HN 0.552 nan 8.310 nan 0.000 0.488 151 T N 4.836 119.092 114.554 -0.496 0.000 2.902 151 T HA 0.617 4.967 4.350 -0.000 0.000 0.301 151 T C -0.011 174.580 174.700 -0.182 0.000 1.012 151 T CA 0.731 62.639 62.100 -0.320 0.000 1.151 151 T CB 0.659 69.325 68.868 -0.336 0.000 0.946 151 T HN 0.804 nan 8.240 nan 0.000 0.542 152 A N 1.996 124.705 122.820 -0.185 0.000 2.556 152 A HA 0.670 4.990 4.320 -0.000 0.000 0.294 152 A C 1.299 178.746 177.584 -0.230 0.000 1.091 152 A CA -0.231 51.724 52.037 -0.137 0.000 0.704 152 A CB 1.008 19.956 19.000 -0.088 0.000 1.300 152 A HN 0.789 nan 8.150 nan 0.000 0.406 153 S N 0.570 116.205 115.700 -0.108 0.000 2.374 153 S HA -0.325 4.145 4.470 -0.000 0.000 0.227 153 S C 1.599 176.106 174.600 -0.154 0.000 1.037 153 S CA 2.455 60.588 58.200 -0.112 0.000 1.024 153 S CB -1.074 62.110 63.200 -0.026 0.000 0.861 153 S HN 1.414 nan 8.310 nan 0.000 0.456 154 H N 2.961 121.992 119.070 -0.065 0.000 2.491 154 H HA 0.079 4.635 4.556 0.000 0.000 0.290 154 H C 1.438 176.711 175.328 -0.092 0.000 1.050 154 H CA 1.432 57.444 56.048 -0.060 0.000 1.309 154 H CB -0.756 28.995 29.762 -0.018 0.000 1.392 154 H HN 0.720 nan 8.280 nan 0.000 0.554 155 N N 0.824 119.154 118.700 -0.616 0.000 2.230 155 N HA -0.045 4.695 4.740 -0.000 0.000 0.202 155 N C 1.358 176.675 175.510 -0.322 0.000 1.119 155 N CA 0.483 53.297 53.050 -0.393 0.000 0.851 155 N CB -0.133 38.112 38.487 -0.403 0.000 0.990 155 N HN 0.408 nan 8.380 nan 0.000 0.497 156 V N -2.729 116.925 119.914 -0.433 0.000 2.867 156 V HA -0.079 4.041 4.120 -0.000 0.000 0.260 156 V C 0.649 176.479 176.094 -0.441 0.000 1.099 156 V CA 1.022 63.054 62.300 -0.446 0.000 1.122 156 V CB -1.242 30.278 31.823 -0.505 0.000 0.708 156 V HN 0.121 nan 8.190 nan 0.000 0.490 157 Y N 0.483 120.676 120.300 -0.177 0.000 2.485 157 Y HA 0.525 5.075 4.550 -0.000 0.000 0.260 157 Y C 1.091 176.644 175.900 -0.578 0.000 1.173 157 Y CA -1.185 56.724 58.100 -0.317 0.000 1.252 157 Y CB -0.294 38.070 38.460 -0.159 0.000 1.123 157 Y HN 0.373 nan 8.280 nan 0.000 0.524 158 E N 0.378 120.391 120.200 -0.311 0.000 2.289 158 E HA 0.141 4.491 4.350 -0.000 0.000 0.278 158 E C 0.136 176.549 176.600 -0.312 0.000 1.032 158 E CA 0.303 56.562 56.400 -0.235 0.000 0.854 158 E CB 0.358 30.049 29.700 -0.015 0.000 1.046 158 E HN 0.208 nan 8.360 nan 0.000 0.409 159 H N 3.914 122.972 119.070 -0.019 0.000 3.233 159 H HA 0.260 4.816 4.556 0.000 0.000 0.263 159 H C 0.838 176.073 175.328 -0.156 0.000 1.168 159 H CA 0.013 56.027 56.048 -0.056 0.000 1.159 159 H CB 0.552 30.292 29.762 -0.037 0.000 1.593 159 H HN 0.485 nan 8.280 nan 0.000 0.580 160 R N -0.036 120.320 120.500 -0.240 0.000 2.148 160 R HA 0.028 4.368 4.340 -0.000 0.000 0.227 160 R C -0.253 175.674 176.300 -0.622 0.000 1.103 160 R CA 0.878 56.644 56.100 -0.556 0.000 0.983 160 R CB 0.154 29.867 30.300 -0.978 0.000 0.874 160 R HN -0.047 nan 8.270 nan 0.000 0.451 161 F N 0.457 120.425 119.950 0.029 0.000 2.492 161 F HA 0.217 4.743 4.527 -0.000 0.000 0.327 161 F C 0.329 176.120 175.800 -0.016 0.000 1.079 161 F CA -1.906 56.098 58.000 0.007 0.000 0.967 161 F CB 0.968 39.968 39.000 0.000 0.000 1.169 161 F HN -0.212 nan 8.300 nan 0.000 0.472 162 E N 2.295 122.582 120.200 0.145 0.000 2.694 162 E HA -0.067 4.283 4.350 -0.000 0.000 0.250 162 E C -0.291 176.292 176.600 -0.029 0.000 0.963 162 E CA 0.246 56.656 56.400 0.016 0.000 0.949 162 E CB 0.407 30.062 29.700 -0.075 0.000 0.911 162 E HN 0.531 nan 8.360 nan 0.000 0.500 163 R N 3.831 124.303 120.500 -0.046 0.000 2.346 163 R HA 0.425 4.764 4.340 -0.000 0.000 0.311 163 R C -1.165 175.047 176.300 -0.146 0.000 0.983 163 R CA -0.785 55.266 56.100 -0.081 0.000 0.880 163 R CB 0.948 31.220 30.300 -0.046 0.000 1.100 163 R HN 0.408 nan 8.270 nan 0.000 0.453 164 V N 0.861 120.647 119.914 -0.214 0.000 2.604 164 V HA 0.549 4.669 4.120 -0.000 0.000 0.305 164 V C -0.546 175.289 176.094 -0.432 0.000 1.043 164 V CA -0.738 61.403 62.300 -0.264 0.000 0.888 164 V CB 2.023 33.694 31.823 -0.253 0.000 0.995 164 V HN 0.710 nan 8.190 nan 0.000 0.429 165 S N 3.523 118.999 115.700 -0.374 0.000 2.505 165 S HA 0.825 5.295 4.470 -0.000 0.000 0.280 165 S C 0.451 174.802 174.600 -0.416 0.000 1.197 165 S CA 0.162 58.096 58.200 -0.443 0.000 1.138 165 S CB 0.253 63.304 63.200 -0.249 0.000 1.010 165 S HN 2.077 nan 8.310 nan 0.000 0.480 166 G N 1.681 110.043 108.800 -0.730 0.000 2.662 166 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 166 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 166 G C -0.043 174.787 174.900 -0.116 0.000 1.271 166 G CA -0.717 44.203 45.100 -0.299 0.000 0.816 166 G HN 0.592 nan 8.290 nan 0.000 0.608 167 W N 0.110 121.608 121.300 0.330 0.000 2.402 167 W HA 0.047 4.707 4.660 -0.000 0.000 0.286 167 W C 2.788 179.432 176.519 0.209 0.000 1.221 167 W CA 1.251 58.797 57.345 0.334 0.000 1.257 167 W CB -0.051 29.616 29.460 0.345 0.000 1.120 167 W HN 0.466 nan 8.180 nan 0.000 0.551 168 R N -0.064 120.622 120.500 0.310 0.000 2.148 168 R HA -0.119 4.221 4.340 -0.000 0.000 0.227 168 R C 1.320 177.688 176.300 0.113 0.000 1.103 168 R CA 1.408 57.597 56.100 0.148 0.000 0.983 168 R CB -0.892 29.416 30.300 0.014 0.000 0.874 168 R HN 0.209 nan 8.270 nan 0.000 0.451 169 D N 0.117 120.561 120.400 0.072 0.000 2.149 169 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 169 D C 1.823 178.166 176.300 0.072 0.000 0.972 169 D CA 0.492 54.508 54.000 0.028 0.000 0.835 169 D CB 0.278 41.039 40.800 -0.064 0.000 0.966 169 D HN -0.120 nan 8.370 nan 0.000 0.476 170 V N 0.699 120.668 119.914 0.091 0.000 2.343 170 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 170 V C 2.490 178.801 176.094 0.362 0.000 1.051 170 V CA 1.676 64.092 62.300 0.194 0.000 1.036 170 V CB -0.470 31.458 31.823 0.175 0.000 0.654 170 V HN 0.249 nan 8.190 nan 0.000 0.451 171 K N 0.224 120.818 120.400 0.324 0.000 2.057 171 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 171 K C 2.002 178.726 176.600 0.207 0.000 1.049 171 K CA 2.094 58.554 56.287 0.289 0.000 0.931 171 K CB -0.236 32.393 32.500 0.215 0.000 0.714 171 K HN 0.443 nan 8.250 nan 0.000 0.440 172 N N -0.143 118.644 118.700 0.143 0.000 2.166 172 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 172 N C 1.666 177.205 175.510 0.049 0.000 1.019 172 N CA 1.167 54.265 53.050 0.079 0.000 0.856 172 N CB -0.260 38.259 38.487 0.054 0.000 0.993 172 N HN 0.278 nan 8.380 nan 0.000 0.426 173 Y N -0.134 120.144 120.300 -0.037 0.000 2.097 173 Y HA -0.190 4.360 4.550 0.000 0.000 0.282 173 Y C 1.588 177.344 175.900 -0.239 0.000 1.152 173 Y CA 1.768 59.764 58.100 -0.172 0.000 1.136 173 Y CB -0.601 37.678 38.460 -0.302 0.000 0.975 173 Y HN 0.049 nan 8.280 nan 0.000 0.498 174 F N 0.497 120.398 119.950 -0.082 0.000 2.186 174 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 174 F C 2.184 177.913 175.800 -0.118 0.000 1.090 174 F CA 1.785 59.696 58.000 -0.148 0.000 1.307 174 F CB -0.877 38.104 39.000 -0.031 0.000 1.019 174 F HN 0.142 nan 8.300 nan 0.000 0.489 175 N N -0.289 118.459 118.700 0.079 0.000 2.149 175 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 175 N C 1.969 177.445 175.510 -0.056 0.000 1.019 175 N CA 1.437 54.500 53.050 0.023 0.000 0.857 175 N CB -0.239 38.268 38.487 0.033 0.000 0.997 175 N HN 0.273 nan 8.380 nan 0.000 0.426 176 S N 1.255 116.871 115.700 -0.140 0.000 2.428 176 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 176 S C 1.860 176.353 174.600 -0.179 0.000 1.014 176 S CA 0.455 58.561 58.200 -0.156 0.000 0.957 176 S CB -0.598 62.490 63.200 -0.186 0.000 0.784 176 S HN 0.492 nan 8.310 nan 0.000 0.499 177 I N -1.131 119.288 120.570 -0.252 0.000 3.578 177 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 177 I C 0.954 177.049 176.117 -0.038 0.000 1.280 177 I CA 0.178 61.383 61.300 -0.158 0.000 1.347 177 I CB -1.085 36.790 38.000 -0.208 0.000 1.051 177 I HN 0.349 nan 8.210 nan 0.000 0.460 178 E N 0.000 120.183 120.200 -0.029 0.000 2.725 178 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 178 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 178 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440