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 1zvc_1_A DATA FIRST_RESID 20 DATA SEQUENCE KVQELSVYEI NDLDRHSPKI LKNAXXXRFG LGDLVPFTNK LYTGDLKKRV DATA SEQUENCE GITAGLCVVI EHVPEKNGDR FEATYSFYFG DYGHLSVQGP YLTYEDSFLA DATA SEQUENCE ITGGAGIFEG AYGQVKLQQL VYPTKLFYTF YLKGLANDLP LELIGTPVPP DATA SEQUENCE SKDVEPAPEA KALKPSGVVS NFTN 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.578 176.600 -0.037 0.000 0.988 20 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 20 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 21 V N 2.966 122.870 119.914 -0.015 0.000 2.427 21 V HA 0.139 4.263 4.120 0.008 0.000 0.268 21 V C -0.193 175.902 176.094 0.002 0.000 1.046 21 V CA -0.106 62.194 62.300 -0.001 0.000 0.970 21 V CB 0.863 32.724 31.823 0.064 0.000 1.001 21 V HN 0.618 nan 8.190 nan 0.000 0.476 22 Q N 4.198 123.981 119.800 -0.029 0.000 2.331 22 Q HA 0.352 4.696 4.340 0.008 0.000 0.257 22 Q C -0.383 175.589 176.000 -0.046 0.000 0.957 22 Q CA -0.302 55.476 55.803 -0.041 0.000 0.923 22 Q CB 1.844 30.536 28.738 -0.077 0.000 1.212 22 Q HN 0.693 nan 8.270 nan 0.000 0.443 23 E N 2.151 122.326 120.200 -0.042 0.000 2.313 23 E HA 0.329 4.684 4.350 0.008 0.000 0.276 23 E C -1.013 175.523 176.600 -0.108 0.000 1.031 23 E CA -0.430 55.901 56.400 -0.115 0.000 0.857 23 E CB 0.989 30.634 29.700 -0.091 0.000 1.040 23 E HN 0.203 nan 8.360 nan 0.000 0.408 24 L N 1.957 123.099 121.223 -0.135 0.000 2.482 24 L HA 0.328 4.672 4.340 0.008 0.000 0.269 24 L C -1.303 175.539 176.870 -0.046 0.000 0.967 24 L CA -0.173 54.624 54.840 -0.071 0.000 0.851 24 L CB 1.936 43.929 42.059 -0.110 0.000 1.242 24 L HN 0.310 nan 8.230 nan 0.000 0.404 25 S N 3.765 119.440 115.700 -0.042 0.000 2.509 25 S HA 0.926 5.400 4.470 0.008 0.000 0.297 25 S C -0.646 173.949 174.600 -0.009 0.000 1.118 25 S CA -0.419 57.681 58.200 -0.167 0.000 1.074 25 S CB 1.810 64.905 63.200 -0.176 0.000 1.038 25 S HN 0.771 nan 8.310 nan 0.000 0.498 26 V N 0.312 120.166 119.914 -0.100 0.000 3.049 26 V HA 0.667 4.792 4.120 0.008 0.000 0.309 26 V C -2.036 174.137 176.094 0.130 0.000 1.148 26 V CA -1.020 61.372 62.300 0.153 0.000 0.990 26 V CB 1.202 33.164 31.823 0.232 0.000 1.039 26 V HN 0.796 nan 8.190 nan 0.000 0.430 27 Y N 1.040 121.549 120.300 0.349 0.000 2.331 27 Y HA 0.584 5.137 4.550 0.005 0.000 0.338 27 Y C 0.438 176.571 175.900 0.388 0.000 0.992 27 Y CA -0.095 58.245 58.100 0.400 0.000 1.121 27 Y CB 1.734 40.408 38.460 0.358 0.000 1.184 27 Y HN 0.870 nan 8.280 nan 0.000 0.469 28 E N 4.961 125.474 120.200 0.521 0.000 2.156 28 E HA 0.527 4.882 4.350 0.008 0.000 0.279 28 E C -1.405 175.400 176.600 0.342 0.000 0.965 28 E CA -0.368 56.275 56.400 0.406 0.000 0.789 28 E CB 0.735 30.700 29.700 0.441 0.000 1.098 28 E HN 0.635 nan 8.360 nan 0.000 0.397 29 I N 4.022 124.777 120.570 0.308 0.000 2.466 29 I HA 0.230 4.404 4.170 0.008 0.000 0.289 29 I C -0.504 175.712 176.117 0.164 0.000 1.026 29 I CA -1.045 60.403 61.300 0.246 0.000 1.078 29 I CB 1.856 40.036 38.000 0.300 0.000 1.249 29 I HN 0.425 nan 8.210 nan 0.000 0.429 30 N N 4.730 123.487 118.700 0.096 0.000 2.437 30 N HA 0.216 4.961 4.740 0.008 0.000 0.259 30 N C -0.099 175.438 175.510 0.044 0.000 0.983 30 N CA -0.167 52.915 53.050 0.053 0.000 0.937 30 N CB 1.220 39.709 38.487 0.004 0.000 1.122 30 N HN 0.447 nan 8.380 nan 0.000 0.499 31 D N 3.094 123.522 120.400 0.047 0.000 2.349 31 D HA 0.149 4.794 4.640 0.008 0.000 0.214 31 D C 0.511 176.813 176.300 0.003 0.000 1.063 31 D CA 0.118 54.137 54.000 0.031 0.000 0.847 31 D CB 0.183 41.012 40.800 0.048 0.000 0.933 31 D HN 0.609 nan 8.370 nan 0.000 0.513 32 L N 1.316 122.535 121.223 -0.006 0.000 3.608 32 L HA -0.226 4.119 4.340 0.008 0.000 0.422 32 L C -0.165 176.669 176.870 -0.061 0.000 1.260 32 L CA 0.451 55.272 54.840 -0.032 0.000 0.889 32 L CB -1.306 40.734 42.059 -0.032 0.000 1.821 32 L HN 0.111 nan 8.230 nan 0.000 0.884 33 D N -1.597 118.773 120.400 -0.051 0.000 2.513 33 D HA 0.123 4.767 4.640 0.008 0.000 0.222 33 D C 1.153 177.411 176.300 -0.070 0.000 1.210 33 D CA -0.300 53.655 54.000 -0.075 0.000 0.825 33 D CB 0.311 41.096 40.800 -0.026 0.000 1.037 33 D HN 0.426 nan 8.370 nan 0.000 0.506 34 R N 0.020 120.495 120.500 -0.042 0.000 2.596 34 R HA 0.170 4.515 4.340 0.008 0.000 0.369 34 R C -0.170 176.213 176.300 0.138 0.000 1.042 34 R CA -0.505 55.628 56.100 0.055 0.000 1.120 34 R CB -0.066 30.262 30.300 0.047 0.000 1.353 34 R HN 0.170 nan 8.270 nan 0.000 0.564 35 H N -1.150 117.923 119.070 0.005 0.000 3.047 35 H HA -0.166 4.395 4.556 0.008 0.000 0.263 35 H C -0.295 175.041 175.328 0.014 0.000 1.168 35 H CA 1.291 57.343 56.048 0.007 0.000 1.152 35 H CB -1.256 28.506 29.762 0.001 0.000 1.278 35 H HN 0.199 nan 8.280 nan 0.000 0.339 36 S N 1.197 116.944 115.700 0.078 0.000 2.513 36 S HA 0.500 4.975 4.470 0.008 0.000 0.299 36 S C -2.436 172.185 174.600 0.035 0.000 1.087 36 S CA -1.322 56.921 58.200 0.071 0.000 1.012 36 S CB 2.188 65.436 63.200 0.079 0.000 1.044 36 S HN 0.043 nan 8.310 nan 0.000 0.485 37 P HA 0.285 nan 4.420 nan 0.000 0.281 37 P C -1.267 176.086 177.300 0.089 0.000 1.252 37 P CA -0.544 62.594 63.100 0.063 0.000 0.778 37 P CB 0.536 32.243 31.700 0.012 0.000 0.895 38 K N 4.409 124.869 120.400 0.100 0.000 2.183 38 K HA 0.268 4.593 4.320 0.008 0.000 0.272 38 K C -0.340 176.330 176.600 0.116 0.000 1.113 38 K CA -0.403 55.944 56.287 0.099 0.000 0.949 38 K CB -1.366 31.183 32.500 0.081 0.000 1.365 38 K HN 0.337 nan 8.250 nan 0.000 0.420 39 I N 5.513 126.168 120.570 0.143 0.000 2.517 39 I HA 0.024 4.199 4.170 0.008 0.000 0.285 39 I C -0.014 176.194 176.117 0.151 0.000 1.106 39 I CA 0.193 61.609 61.300 0.194 0.000 1.402 39 I CB 0.325 38.482 38.000 0.262 0.000 1.399 39 I HN 0.339 nan 8.210 nan 0.000 0.535 40 L N 7.203 128.516 121.223 0.150 0.000 2.287 40 L HA 0.360 4.704 4.340 0.008 0.000 0.280 40 L C -0.001 176.946 176.870 0.128 0.000 1.055 40 L CA -0.732 54.176 54.840 0.114 0.000 0.863 40 L CB 0.420 42.534 42.059 0.091 0.000 1.245 40 L HN 0.446 nan 8.230 nan 0.000 0.432 41 K N 2.559 123.027 120.400 0.113 0.000 2.284 41 K HA 0.234 4.559 4.320 0.008 0.000 0.287 41 K C 0.370 177.018 176.600 0.081 0.000 1.081 41 K CA 0.089 56.442 56.287 0.111 0.000 0.910 41 K CB 0.474 33.026 32.500 0.085 0.000 1.088 41 K HN 0.360 nan 8.250 nan 0.000 0.478 42 N N 1.834 120.585 118.700 0.085 0.000 2.168 42 N HA 0.133 4.878 4.740 0.008 0.000 0.216 42 N C -0.322 175.221 175.510 0.056 0.000 1.259 42 N CA -0.052 53.035 53.050 0.062 0.000 0.902 42 N CB 0.743 39.266 38.487 0.060 0.000 1.079 42 N HN 0.509 nan 8.380 nan 0.000 0.507 48 F N 0.941 120.916 119.950 0.043 0.000 2.506 48 F HA 0.544 5.075 4.527 0.008 0.000 0.371 48 F C 1.366 177.180 175.800 0.023 0.000 1.078 48 F CA 0.647 58.679 58.000 0.054 0.000 1.195 48 F CB 0.864 39.903 39.000 0.064 0.000 1.099 48 F HN 0.593 nan 8.300 nan 0.000 0.548 49 G N 2.931 111.859 108.800 0.214 0.000 2.725 49 G HA2 0.512 4.476 3.960 0.008 0.000 0.288 49 G HA3 0.512 4.476 3.960 0.008 0.000 0.288 49 G C -1.602 173.335 174.900 0.062 0.000 1.399 49 G CA -1.121 44.041 45.100 0.103 0.000 0.859 49 G HN 0.514 nan 8.290 nan 0.000 0.479 50 L N 0.606 121.848 121.223 0.031 0.000 2.543 50 L HA 0.380 4.725 4.340 0.008 0.000 0.285 50 L C 1.598 178.494 176.870 0.043 0.000 1.236 50 L CA 2.764 57.619 54.840 0.025 0.000 0.871 50 L CB 0.716 42.787 42.059 0.020 0.000 1.121 50 L HN 1.721 nan 8.230 nan 0.000 0.501 51 G N 2.095 110.923 108.800 0.047 0.000 2.308 51 G HA2 -0.230 3.735 3.960 0.008 0.000 0.221 51 G HA3 -0.230 3.735 3.960 0.008 0.000 0.221 51 G C 0.093 175.041 174.900 0.080 0.000 1.032 51 G CA 0.051 45.186 45.100 0.058 0.000 0.623 51 G HN 0.642 nan 8.290 nan 0.000 0.506 52 D N 1.378 121.838 120.400 0.100 0.000 2.417 52 D HA 0.498 5.143 4.640 0.008 0.000 0.250 52 D C 0.531 176.908 176.300 0.129 0.000 1.166 52 D CA 0.546 54.636 54.000 0.150 0.000 0.881 52 D CB 1.038 41.987 40.800 0.249 0.000 1.164 52 D HN 0.386 nan 8.370 nan 0.000 0.467 53 L N 1.776 123.084 121.223 0.142 0.000 2.362 53 L HA 0.416 4.760 4.340 0.008 0.000 0.275 53 L C -0.360 176.601 176.870 0.152 0.000 0.998 53 L CA -0.961 53.960 54.840 0.135 0.000 0.820 53 L CB 2.166 44.286 42.059 0.102 0.000 1.270 53 L HN 0.015 nan 8.230 nan 0.000 0.415 54 V N 3.202 123.213 119.914 0.161 0.000 2.266 54 V HA 0.267 4.392 4.120 0.008 0.000 0.266 54 V C -2.310 173.881 176.094 0.162 0.000 1.036 54 V CA -1.616 60.772 62.300 0.146 0.000 0.828 54 V CB 0.796 32.675 31.823 0.093 0.000 1.081 54 V HN 0.555 nan 8.190 nan 0.000 0.449 55 P HA 0.302 nan 4.420 nan 0.000 0.268 55 P C -0.694 176.668 177.300 0.103 0.000 1.204 55 P CA 0.279 63.411 63.100 0.054 0.000 0.768 55 P CB 0.290 31.997 31.700 0.011 0.000 0.842 56 F N -0.818 119.065 119.950 -0.112 0.000 2.645 56 F HA 0.826 5.358 4.527 0.007 0.000 0.310 56 F C -1.202 174.519 175.800 -0.132 0.000 1.102 56 F CA -0.915 57.001 58.000 -0.141 0.000 0.952 56 F CB 1.722 40.580 39.000 -0.236 0.000 1.326 56 F HN 0.256 nan 8.300 nan 0.000 0.456 57 T N 2.258 116.822 114.554 0.016 0.000 3.395 57 T HA 0.446 4.801 4.350 0.008 0.000 0.330 57 T C -1.940 172.795 174.700 0.058 0.000 1.076 57 T CA -0.576 61.491 62.100 -0.055 0.000 1.070 57 T CB 0.600 69.402 68.868 -0.111 0.000 1.119 57 T HN 0.834 nan 8.240 nan 0.000 0.462 58 N N 2.773 121.517 118.700 0.073 0.000 2.545 58 N HA 0.544 5.288 4.740 0.008 0.000 0.289 58 N C -0.791 174.738 175.510 0.031 0.000 1.279 58 N CA -0.814 52.276 53.050 0.067 0.000 0.824 58 N CB 1.635 40.176 38.487 0.090 0.000 1.395 58 N HN 0.584 nan 8.380 nan 0.000 0.526 59 K N 0.388 120.815 120.400 0.044 0.000 2.154 59 K HA 0.428 4.752 4.320 0.008 0.000 0.264 59 K C -0.736 175.833 176.600 -0.052 0.000 1.008 59 K CA -0.459 55.806 56.287 -0.037 0.000 0.937 59 K CB 0.819 33.310 32.500 -0.015 0.000 1.002 59 K HN 0.225 nan 8.250 nan 0.000 0.469 60 L N 2.873 123.948 121.223 -0.247 0.000 2.385 60 L HA 0.422 4.767 4.340 0.008 0.000 0.273 60 L C -1.731 174.915 176.870 -0.373 0.000 0.990 60 L CA -0.419 54.323 54.840 -0.163 0.000 0.821 60 L CB 1.026 42.977 42.059 -0.180 0.000 1.279 60 L HN 0.507 nan 8.230 nan 0.000 0.412 61 Y N 0.834 121.201 120.300 0.112 0.000 2.570 61 Y HA 0.607 5.162 4.550 0.008 0.000 0.345 61 Y C 0.647 176.664 175.900 0.195 0.000 1.014 61 Y CA -0.711 57.468 58.100 0.131 0.000 1.063 61 Y CB 1.836 40.378 38.460 0.136 0.000 1.272 61 Y HN 0.689 nan 8.280 nan 0.000 0.477 62 T N -1.941 112.827 114.554 0.357 0.000 2.855 62 T HA 0.132 4.487 4.350 0.008 0.000 0.314 62 T C 1.401 176.343 174.700 0.403 0.000 1.077 62 T CA 0.008 62.301 62.100 0.322 0.000 1.095 62 T CB 0.768 69.787 68.868 0.252 0.000 0.987 62 T HN 0.920 nan 8.240 nan 0.000 0.546 63 G N 0.975 109.996 108.800 0.368 0.000 2.432 63 G HA2 -0.184 3.780 3.960 0.008 0.000 0.219 63 G HA3 -0.184 3.780 3.960 0.008 0.000 0.219 63 G C 1.007 176.189 174.900 0.470 0.000 1.135 63 G CA 0.817 46.207 45.100 0.484 0.000 0.767 63 G HN 0.940 nan 8.290 nan 0.000 0.550 64 D N -0.302 120.267 120.400 0.282 0.000 2.340 64 D HA 0.102 4.747 4.640 0.008 0.000 0.220 64 D C 1.480 177.842 176.300 0.103 0.000 1.039 64 D CA -0.410 53.694 54.000 0.174 0.000 0.866 64 D CB -0.269 40.605 40.800 0.123 0.000 0.913 64 D HN 0.302 nan 8.370 nan 0.000 0.523 65 L N -1.459 119.842 121.223 0.130 0.000 4.625 65 L HA -0.329 4.015 4.340 0.008 0.000 0.428 65 L C 1.428 178.297 176.870 -0.001 0.000 1.129 65 L CA 0.968 55.804 54.840 -0.006 0.000 0.978 65 L CB -1.296 40.626 42.059 -0.228 0.000 2.043 65 L HN 0.115 nan 8.230 nan 0.000 0.847 66 K N -0.168 120.275 120.400 0.071 0.000 2.186 66 K HA 0.107 4.431 4.320 0.008 0.000 0.202 66 K C 0.572 177.229 176.600 0.095 0.000 1.052 66 K CA 0.798 57.121 56.287 0.059 0.000 0.965 66 K CB 0.228 32.765 32.500 0.062 0.000 0.746 66 K HN 0.250 nan 8.250 nan 0.000 0.457 67 K N 1.089 121.588 120.400 0.165 0.000 2.422 67 K HA 0.275 4.599 4.320 0.008 0.000 0.251 67 K C -0.990 175.752 176.600 0.236 0.000 0.933 67 K CA -1.010 55.374 56.287 0.162 0.000 0.798 67 K CB 2.382 34.961 32.500 0.132 0.000 1.238 67 K HN -0.185 nan 8.250 nan 0.000 0.428 68 R N 1.665 122.213 120.500 0.080 0.000 2.316 68 R HA 0.046 4.391 4.340 0.008 0.000 0.314 68 R C 0.693 176.928 176.300 -0.108 0.000 1.069 68 R CA 0.052 56.020 56.100 -0.220 0.000 0.959 68 R CB 0.387 30.430 30.300 -0.430 0.000 0.987 68 R HN 0.570 nan 8.270 nan 0.000 0.446 69 V N 1.639 121.498 119.914 -0.092 0.000 2.922 69 V HA 0.571 4.695 4.120 0.008 0.000 0.242 69 V C 0.861 177.002 176.094 0.077 0.000 1.094 69 V CA 1.200 63.536 62.300 0.061 0.000 1.106 69 V CB -0.263 31.580 31.823 0.033 0.000 0.799 69 V HN 0.822 nan 8.190 nan 0.000 0.474 70 G N 1.154 109.925 108.800 -0.047 0.000 2.601 70 G HA2 0.375 4.340 3.960 0.008 0.000 0.080 70 G HA3 0.375 4.340 3.960 0.008 0.000 0.080 70 G C -1.153 173.713 174.900 -0.057 0.000 1.046 70 G CA -0.149 44.968 45.100 0.027 0.000 1.143 70 G HN 1.098 nan 8.290 nan 0.000 0.507 71 I N -1.316 119.243 120.570 -0.018 0.000 3.191 71 I HA 0.837 5.012 4.170 0.008 0.000 0.313 71 I C -0.196 175.918 176.117 -0.004 0.000 1.193 71 I CA -0.748 60.537 61.300 -0.025 0.000 0.968 71 I CB 2.126 40.106 38.000 -0.034 0.000 1.262 71 I HN 0.746 nan 8.210 nan 0.000 0.456 72 T N 0.487 115.008 114.554 -0.056 0.000 2.943 72 T HA 0.895 5.249 4.350 0.008 0.000 0.284 72 T C -0.331 174.290 174.700 -0.131 0.000 1.015 72 T CA -0.581 61.440 62.100 -0.132 0.000 1.042 72 T CB 1.721 70.507 68.868 -0.136 0.000 1.055 72 T HN 1.323 nan 8.240 nan 0.000 0.500 73 A N 0.376 123.076 122.820 -0.200 0.000 2.500 73 A HA 0.883 5.208 4.320 0.008 0.000 0.291 73 A C 0.036 177.372 177.584 -0.412 0.000 1.048 73 A CA -0.096 51.743 52.037 -0.331 0.000 0.791 73 A CB 1.012 19.936 19.000 -0.127 0.000 1.309 73 A HN 1.831 nan 8.150 nan 0.000 0.397 74 G N -0.217 108.121 108.800 -0.770 0.000 2.452 74 G HA2 0.590 4.555 3.960 0.008 0.000 0.224 74 G HA3 0.590 4.555 3.960 0.008 0.000 0.224 74 G C -2.227 172.361 174.900 -0.520 0.000 1.208 74 G CA 0.169 44.976 45.100 -0.489 0.000 0.946 74 G HN 1.914 nan 8.290 nan 0.000 0.481 75 L N -0.146 120.994 121.223 -0.137 0.000 2.436 75 L HA 0.815 5.159 4.340 0.008 0.000 0.268 75 L C -0.820 176.192 176.870 0.237 0.000 0.974 75 L CA -0.610 54.271 54.840 0.069 0.000 0.826 75 L CB 1.781 43.874 42.059 0.057 0.000 1.291 75 L HN 0.738 nan 8.230 nan 0.000 0.406 76 C N 4.096 123.551 119.300 0.258 0.000 2.295 76 C HA 0.687 5.151 4.460 0.008 0.000 0.331 76 C C -0.066 175.095 174.990 0.285 0.000 1.280 76 C CA -0.755 58.392 59.018 0.215 0.000 1.746 76 C CB 1.032 28.727 27.740 -0.075 0.000 2.328 76 C HN 0.553 nan 8.230 nan 0.000 0.521 77 V N 5.719 125.803 119.914 0.284 0.000 2.333 77 V HA 0.198 4.322 4.120 0.008 0.000 0.274 77 V C 0.231 176.410 176.094 0.142 0.000 1.028 77 V CA -0.307 62.108 62.300 0.191 0.000 0.851 77 V CB 1.217 33.120 31.823 0.134 0.000 1.000 77 V HN 0.725 nan 8.190 nan 0.000 0.456 78 V N 6.778 126.699 119.914 0.011 0.000 2.599 78 V HA 0.020 4.145 4.120 0.008 0.000 0.300 78 V C 1.193 177.192 176.094 -0.157 0.000 1.034 78 V CA 0.437 62.541 62.300 -0.327 0.000 1.115 78 V CB 0.758 32.376 31.823 -0.342 0.000 0.934 78 V HN 0.662 nan 8.190 nan 0.000 0.485 79 I N 2.826 123.283 120.570 -0.190 0.000 2.810 79 I HA 0.205 4.380 4.170 0.008 0.000 0.262 79 I C 0.949 177.029 176.117 -0.062 0.000 1.131 79 I CA 0.942 62.198 61.300 -0.073 0.000 1.453 79 I CB -0.346 37.635 38.000 -0.032 0.000 1.161 79 I HN 0.946 nan 8.210 nan 0.000 0.444 80 E N -0.610 119.530 120.200 -0.101 0.000 2.392 80 E HA 0.181 4.535 4.350 0.008 0.000 0.281 80 E C -1.165 175.426 176.600 -0.016 0.000 1.088 80 E CA -0.716 55.666 56.400 -0.030 0.000 0.850 80 E CB 1.259 30.954 29.700 -0.008 0.000 1.267 80 E HN 0.072 nan 8.360 nan 0.000 0.438 81 H N 0.299 119.353 119.070 -0.026 0.000 2.562 81 H HA 0.443 5.004 4.556 0.008 0.000 0.352 81 H C -0.890 174.420 175.328 -0.030 0.000 1.125 81 H CA -0.089 55.957 56.048 -0.004 0.000 1.379 81 H CB 1.372 31.147 29.762 0.022 0.000 1.464 81 H HN 0.273 nan 8.280 nan 0.000 0.563 82 V N 8.629 128.220 119.914 -0.539 0.000 2.284 82 V HA 0.152 4.277 4.120 0.008 0.000 0.274 82 V C -1.553 174.290 176.094 -0.419 0.000 1.023 82 V CA -1.222 60.849 62.300 -0.382 0.000 0.808 82 V CB 1.205 32.770 31.823 -0.430 0.000 1.035 82 V HN 0.884 nan 8.190 nan 0.000 0.445 83 P HA -0.205 nan 4.420 nan 0.000 0.217 83 P C 1.364 178.631 177.300 -0.055 0.000 1.148 83 P CA 1.212 64.352 63.100 0.067 0.000 0.828 83 P CB 0.746 32.499 31.700 0.088 0.000 0.783 84 E N 0.999 121.122 120.200 -0.127 0.000 2.017 84 E HA -0.159 4.196 4.350 0.008 0.000 0.193 84 E C 1.064 177.555 176.600 -0.182 0.000 0.997 84 E CA 1.167 57.483 56.400 -0.140 0.000 0.804 84 E CB -0.052 29.554 29.700 -0.156 0.000 0.757 84 E HN 0.245 nan 8.360 nan 0.000 0.448 85 K N 0.708 120.921 120.400 -0.311 0.000 2.570 85 K HA 0.120 4.444 4.320 0.008 0.000 0.210 85 K C -0.310 176.126 176.600 -0.273 0.000 1.048 85 K CA -0.137 55.946 56.287 -0.340 0.000 1.167 85 K CB 0.271 32.402 32.500 -0.615 0.000 0.892 85 K HN 0.076 nan 8.250 nan 0.000 0.480 86 N N 1.311 119.892 118.700 -0.199 0.000 2.701 86 N HA -0.193 4.552 4.740 0.008 0.000 0.252 86 N C -0.132 175.296 175.510 -0.137 0.000 1.002 86 N CA 1.345 54.331 53.050 -0.106 0.000 0.758 86 N CB -1.108 37.359 38.487 -0.034 0.000 0.937 86 N HN 0.624 nan 8.380 nan 0.000 0.538 87 G N -1.443 107.189 108.800 -0.280 0.000 2.827 87 G HA2 0.678 4.643 3.960 0.008 0.000 0.296 87 G HA3 0.678 4.643 3.960 0.008 0.000 0.296 87 G C -1.659 173.130 174.900 -0.185 0.000 1.362 87 G CA -0.701 44.322 45.100 -0.128 0.000 0.809 87 G HN 0.112 nan 8.290 nan 0.000 0.522 88 D N -1.201 119.229 120.400 0.051 0.000 2.645 88 D HA 0.540 5.185 4.640 0.008 0.000 0.228 88 D C -0.474 175.802 176.300 -0.041 0.000 1.148 88 D CA -0.661 53.315 54.000 -0.041 0.000 0.860 88 D CB 2.291 43.061 40.800 -0.051 0.000 1.548 88 D HN 0.433 nan 8.370 nan 0.000 0.460 89 R N 1.413 121.824 120.500 -0.149 0.000 2.393 89 R HA 0.589 4.933 4.340 0.008 0.000 0.310 89 R C -1.493 174.633 176.300 -0.291 0.000 0.968 89 R CA -0.440 55.587 56.100 -0.122 0.000 0.867 89 R CB 0.538 30.834 30.300 -0.008 0.000 1.124 89 R HN 0.344 nan 8.270 nan 0.000 0.450 90 F N 1.402 121.306 119.950 -0.076 0.000 2.538 90 F HA 0.308 4.840 4.527 0.008 0.000 0.325 90 F C 0.000 175.838 175.800 0.063 0.000 1.066 90 F CA -0.846 57.156 58.000 0.003 0.000 0.946 90 F CB 2.037 41.088 39.000 0.085 0.000 1.199 90 F HN 0.488 nan 8.300 nan 0.000 0.473 91 E N 1.630 121.992 120.200 0.269 0.000 2.133 91 E HA 0.685 5.040 4.350 0.008 0.000 0.274 91 E C -1.446 175.311 176.600 0.262 0.000 0.930 91 E CA -0.520 56.015 56.400 0.224 0.000 0.770 91 E CB 1.349 31.141 29.700 0.153 0.000 1.104 91 E HN 0.667 nan 8.360 nan 0.000 0.403 92 A N 3.501 126.494 122.820 0.288 0.000 2.350 92 A HA 0.733 5.058 4.320 0.008 0.000 0.324 92 A C -0.784 177.031 177.584 0.385 0.000 1.118 92 A CA -0.676 51.564 52.037 0.338 0.000 0.783 92 A CB 1.560 20.778 19.000 0.363 0.000 1.236 92 A HN 0.575 nan 8.150 nan 0.000 0.457 93 T N 2.769 117.555 114.554 0.387 0.000 2.930 93 T HA 0.622 4.976 4.350 0.008 0.000 0.313 93 T C -1.061 173.860 174.700 0.368 0.000 1.019 93 T CA -0.104 62.180 62.100 0.307 0.000 1.004 93 T CB -0.078 68.897 68.868 0.179 0.000 0.987 93 T HN 0.744 nan 8.240 nan 0.000 0.456 94 Y N -0.548 119.782 120.300 0.051 0.000 2.689 94 Y HA 0.813 5.368 4.550 0.007 0.000 0.333 94 Y C -0.875 174.996 175.900 -0.049 0.000 1.208 94 Y CA -1.347 56.708 58.100 -0.074 0.000 1.055 94 Y CB 0.923 39.276 38.460 -0.179 0.000 1.304 94 Y HN 0.347 nan 8.280 nan 0.000 0.455 95 S N 0.642 116.294 115.700 -0.080 0.000 2.566 95 S HA 0.668 5.143 4.470 0.008 0.000 0.298 95 S C -1.572 172.803 174.600 -0.375 0.000 1.083 95 S CA -0.763 57.313 58.200 -0.206 0.000 0.978 95 S CB 1.183 64.169 63.200 -0.357 0.000 1.073 95 S HN 0.488 nan 8.310 nan 0.000 0.491 96 F N 1.765 121.488 119.950 -0.378 0.000 2.402 96 F HA 0.456 4.988 4.527 0.008 0.000 0.355 96 F C -0.693 174.873 175.800 -0.390 0.000 1.123 96 F CA -0.707 57.107 58.000 -0.310 0.000 1.021 96 F CB 0.815 39.679 39.000 -0.226 0.000 1.160 96 F HN 0.470 nan 8.300 nan 0.000 0.451 97 Y N 2.846 123.139 120.300 -0.012 0.000 2.330 97 Y HA 0.381 4.935 4.550 0.008 0.000 0.336 97 Y C -0.265 175.625 175.900 -0.016 0.000 1.036 97 Y CA -0.719 57.434 58.100 0.088 0.000 1.125 97 Y CB 0.947 39.414 38.460 0.011 0.000 1.194 97 Y HN 0.513 nan 8.280 nan 0.000 0.469 98 F N 1.838 121.969 119.950 0.302 0.000 2.881 98 F HA 0.383 4.913 4.527 0.006 0.000 0.343 98 F C 1.217 177.223 175.800 0.343 0.000 1.233 98 F CA -0.116 58.084 58.000 0.333 0.000 1.262 98 F CB 0.266 39.527 39.000 0.434 0.000 0.980 98 F HN 0.857 nan 8.300 nan 0.000 0.506 99 G N 0.802 109.823 108.800 0.369 0.000 2.611 99 G HA2 -0.413 3.552 3.960 0.008 0.000 0.301 99 G HA3 -0.413 3.552 3.960 0.008 0.000 0.301 99 G C 0.902 175.906 174.900 0.174 0.000 1.233 99 G CA 0.736 45.966 45.100 0.217 0.000 0.993 99 G HN 0.284 nan 8.290 nan 0.000 0.553 100 D N -0.359 120.057 120.400 0.026 0.000 2.263 100 D HA -0.019 4.626 4.640 0.008 0.000 0.208 100 D C 2.135 178.421 176.300 -0.022 0.000 0.971 100 D CA 1.393 55.359 54.000 -0.056 0.000 0.867 100 D CB -0.203 40.488 40.800 -0.182 0.000 0.929 100 D HN 0.456 nan 8.370 nan 0.000 0.492 101 Y N 0.223 120.611 120.300 0.147 0.000 2.352 101 Y HA 0.126 4.682 4.550 0.009 0.000 0.292 101 Y C 1.993 177.961 175.900 0.113 0.000 1.136 101 Y CA 0.898 59.039 58.100 0.067 0.000 1.227 101 Y CB -0.214 38.283 38.460 0.062 0.000 0.991 101 Y HN 0.039 nan 8.280 nan 0.000 0.545 102 G N -0.849 108.218 108.800 0.445 0.000 2.341 102 G HA2 -0.026 3.939 3.960 0.008 0.000 0.196 102 G HA3 -0.026 3.939 3.960 0.008 0.000 0.196 102 G C -0.980 174.264 174.900 0.574 0.000 1.231 102 G CA -0.416 44.956 45.100 0.453 0.000 1.155 102 G HN 0.592 nan 8.290 nan 0.000 0.529 103 H N -1.086 118.151 119.070 0.277 0.000 3.017 103 H HA 0.751 5.312 4.556 0.008 0.000 0.346 103 H C -1.707 173.370 175.328 -0.418 0.000 1.286 103 H CA -0.916 55.045 56.048 -0.145 0.000 1.120 103 H CB 1.312 30.788 29.762 -0.476 0.000 1.860 103 H HN 0.740 nan 8.280 nan 0.000 0.542 104 L N 1.322 122.244 121.223 -0.501 0.000 2.354 104 L HA 0.496 4.840 4.340 0.008 0.000 0.269 104 L C -0.213 176.618 176.870 -0.065 0.000 1.005 104 L CA -0.756 53.789 54.840 -0.491 0.000 0.819 104 L CB 2.223 43.779 42.059 -0.838 0.000 1.311 104 L HN 0.585 nan 8.230 nan 0.000 0.423 105 S N 1.132 116.815 115.700 -0.028 0.000 2.536 105 S HA 0.814 5.289 4.470 0.008 0.000 0.298 105 S C -0.737 173.894 174.600 0.051 0.000 1.083 105 S CA -0.643 57.596 58.200 0.065 0.000 0.995 105 S CB 2.355 65.620 63.200 0.108 0.000 1.058 105 S HN 0.444 nan 8.310 nan 0.000 0.488 106 V N 0.772 120.702 119.914 0.026 0.000 3.130 106 V HA 0.943 5.068 4.120 0.008 0.000 0.310 106 V C -1.626 174.509 176.094 0.068 0.000 1.158 106 V CA -0.867 61.451 62.300 0.030 0.000 1.029 106 V CB 1.994 33.807 31.823 -0.017 0.000 1.057 106 V HN 0.748 nan 8.190 nan 0.000 0.436 107 Q N 0.468 120.333 119.800 0.109 0.000 2.268 107 Q HA 0.819 5.164 4.340 0.008 0.000 0.266 107 Q C -0.569 175.529 176.000 0.163 0.000 1.006 107 Q CA 0.666 56.559 55.803 0.150 0.000 0.824 107 Q CB 1.704 30.514 28.738 0.121 0.000 1.306 107 Q HN 2.099 nan 8.270 nan 0.000 0.424 108 G N 2.573 111.494 108.800 0.202 0.000 2.333 108 G HA2 0.337 4.302 3.960 0.008 0.000 0.288 108 G HA3 0.337 4.302 3.960 0.008 0.000 0.288 108 G C -3.145 171.885 174.900 0.218 0.000 1.286 108 G CA -0.524 44.690 45.100 0.190 0.000 0.865 108 G HN 0.509 nan 8.290 nan 0.000 0.506 109 P HA 0.386 nan 4.420 nan 0.000 0.286 109 P C -1.724 175.712 177.300 0.228 0.000 1.269 109 P CA -0.118 63.087 63.100 0.176 0.000 0.787 109 P CB 1.181 32.947 31.700 0.110 0.000 0.920 110 Y N 5.063 125.425 120.300 0.104 0.000 2.328 110 Y HA 0.514 5.069 4.550 0.007 0.000 0.333 110 Y C -1.496 174.438 175.900 0.058 0.000 0.958 110 Y CA -1.186 56.941 58.100 0.044 0.000 1.167 110 Y CB 0.845 39.283 38.460 -0.036 0.000 1.151 110 Y HN 0.177 nan 8.280 nan 0.000 0.470 111 L N 5.845 126.759 121.223 -0.516 0.000 2.349 111 L HA 0.373 4.718 4.340 0.008 0.000 0.278 111 L C 1.123 177.484 176.870 -0.848 0.000 0.996 111 L CA -0.576 53.830 54.840 -0.725 0.000 0.825 111 L CB 2.140 43.684 42.059 -0.857 0.000 1.243 111 L HN 0.746 nan 8.230 nan 0.000 0.412 112 T N -2.151 111.996 114.554 -0.678 0.000 3.098 112 T HA -0.149 4.206 4.350 0.008 0.000 0.266 112 T C 1.021 175.526 174.700 -0.324 0.000 1.145 112 T CA 1.208 63.026 62.100 -0.470 0.000 1.092 112 T CB -0.391 68.250 68.868 -0.377 0.000 0.908 112 T HN 0.697 nan 8.240 nan 0.000 0.526 113 Y N 0.669 120.827 120.300 -0.238 0.000 2.500 113 Y HA 0.551 5.105 4.550 0.008 0.000 0.246 113 Y C 0.192 176.028 175.900 -0.106 0.000 1.146 113 Y CA -1.205 56.792 58.100 -0.173 0.000 1.230 113 Y CB 0.180 38.541 38.460 -0.165 0.000 1.214 113 Y HN 0.527 nan 8.280 nan 0.000 0.526 114 E N -0.884 119.119 120.200 -0.329 0.000 2.437 114 E HA 0.268 4.623 4.350 0.008 0.000 0.280 114 E C -1.690 174.808 176.600 -0.171 0.000 1.044 114 E CA -1.059 55.245 56.400 -0.160 0.000 0.826 114 E CB 0.833 30.490 29.700 -0.072 0.000 1.358 114 E HN -0.113 nan 8.360 nan 0.000 0.459 115 D N 0.840 121.187 120.400 -0.088 0.000 2.362 115 D HA 0.388 5.033 4.640 0.008 0.000 0.242 115 D C -0.394 175.865 176.300 -0.069 0.000 1.132 115 D CA 0.241 54.186 54.000 -0.092 0.000 0.907 115 D CB 1.326 42.082 40.800 -0.074 0.000 1.195 115 D HN 0.524 nan 8.370 nan 0.000 0.429 116 S N -0.264 115.379 115.700 -0.095 0.000 2.607 116 S HA 0.682 5.157 4.470 0.008 0.000 0.273 116 S C -1.159 173.393 174.600 -0.080 0.000 1.148 116 S CA -0.976 57.226 58.200 0.003 0.000 0.833 116 S CB 0.939 64.152 63.200 0.021 0.000 1.130 116 S HN 0.241 nan 8.310 nan 0.000 0.470 117 F N 0.774 120.735 119.950 0.019 0.000 2.458 117 F HA 0.678 5.209 4.527 0.007 0.000 0.336 117 F C -0.494 175.334 175.800 0.047 0.000 1.114 117 F CA -0.702 57.313 58.000 0.025 0.000 0.987 117 F CB 1.530 40.538 39.000 0.013 0.000 1.130 117 F HN 0.426 nan 8.300 nan 0.000 0.458 118 L N 2.714 124.045 121.223 0.180 0.000 2.322 118 L HA 0.764 5.108 4.340 0.008 0.000 0.269 118 L C -0.026 176.930 176.870 0.143 0.000 1.012 118 L CA -0.840 54.095 54.840 0.159 0.000 0.815 118 L CB 1.427 43.577 42.059 0.152 0.000 1.295 118 L HN 0.637 nan 8.230 nan 0.000 0.438 119 A N 1.828 124.726 122.820 0.129 0.000 2.363 119 A HA 0.609 4.933 4.320 0.008 0.000 0.270 119 A C -0.192 177.455 177.584 0.105 0.000 1.121 119 A CA -0.302 51.806 52.037 0.118 0.000 0.800 119 A CB -0.200 18.864 19.000 0.106 0.000 1.052 119 A HN 0.621 nan 8.150 nan 0.000 0.493 120 I N 3.112 123.751 120.570 0.115 0.000 2.322 120 I HA 0.090 4.265 4.170 0.008 0.000 0.292 120 I C 1.547 177.724 176.117 0.099 0.000 1.060 120 I CA 0.039 61.404 61.300 0.107 0.000 1.309 120 I CB 1.109 39.181 38.000 0.119 0.000 1.415 120 I HN 0.902 nan 8.210 nan 0.000 0.492 121 T N 1.547 116.148 114.554 0.077 0.000 3.067 121 T HA 0.351 4.706 4.350 0.008 0.000 0.261 121 T C 0.817 175.552 174.700 0.058 0.000 1.110 121 T CA 0.325 62.468 62.100 0.071 0.000 1.113 121 T CB 0.323 69.233 68.868 0.069 0.000 0.917 121 T HN 0.808 nan 8.240 nan 0.000 0.499 122 G N -1.275 107.546 108.800 0.035 0.000 2.341 122 G HA2 0.502 4.466 3.960 0.008 0.000 0.293 122 G HA3 0.502 4.466 3.960 0.008 0.000 0.293 122 G C -0.811 174.038 174.900 -0.085 0.000 1.298 122 G CA -0.372 44.731 45.100 0.005 0.000 0.868 122 G HN 0.793 nan 8.290 nan 0.000 0.540 123 G N -1.710 107.011 108.800 -0.132 0.000 2.649 123 G HA2 1.028 4.992 3.960 0.008 0.000 0.290 123 G HA3 1.028 4.992 3.960 0.008 0.000 0.290 123 G C -0.818 173.916 174.900 -0.277 0.000 1.426 123 G CA 0.530 45.455 45.100 -0.292 0.000 0.794 123 G HN 2.110 nan 8.290 nan 0.000 0.483 124 A N -1.527 121.084 122.820 -0.348 0.000 2.527 124 A HA 1.071 5.396 4.320 0.008 0.000 0.293 124 A C 0.779 178.383 177.584 0.033 0.000 1.117 124 A CA 0.522 52.489 52.037 -0.117 0.000 0.723 124 A CB 1.146 20.121 19.000 -0.042 0.000 1.313 124 A HN 2.763 nan 8.150 nan 0.000 0.411 125 G N -0.007 108.817 108.800 0.040 0.000 2.556 125 G HA2 -0.209 3.756 3.960 0.008 0.000 0.283 125 G HA3 -0.209 3.756 3.960 0.008 0.000 0.283 125 G C 1.166 176.012 174.900 -0.091 0.000 1.177 125 G CA 1.206 46.318 45.100 0.018 0.000 0.978 125 G HN 2.256 nan 8.290 nan 0.000 0.554 126 I N -1.730 118.699 120.570 -0.235 0.000 2.700 126 I HA 0.146 4.321 4.170 0.008 0.000 0.261 126 I C 2.130 177.913 176.117 -0.557 0.000 1.219 126 I CA 2.104 63.141 61.300 -0.439 0.000 1.463 126 I CB -0.340 37.298 38.000 -0.604 0.000 1.092 126 I HN 0.244 nan 8.210 nan 0.000 0.452 127 F N 1.399 121.231 119.950 -0.197 0.000 2.765 127 F HA 0.272 4.803 4.527 0.006 0.000 0.302 127 F C 1.306 176.991 175.800 -0.192 0.000 1.111 127 F CA -0.389 57.459 58.000 -0.253 0.000 1.359 127 F CB -0.526 38.258 39.000 -0.360 0.000 1.097 127 F HN 0.062 nan 8.300 nan 0.000 0.577 128 E N 1.263 121.453 120.200 -0.016 0.000 2.652 128 E HA 0.054 4.408 4.350 0.008 0.000 0.255 128 E C 1.326 177.926 176.600 -0.000 0.000 0.952 128 E CA 1.207 57.596 56.400 -0.017 0.000 0.947 128 E CB 0.358 30.044 29.700 -0.023 0.000 0.912 128 E HN 0.596 nan 8.360 nan 0.000 0.489 129 G N 2.884 111.698 108.800 0.023 0.000 2.176 129 G HA2 -0.303 3.661 3.960 0.008 0.000 0.253 129 G HA3 -0.303 3.661 3.960 0.008 0.000 0.253 129 G C 0.406 175.386 174.900 0.134 0.000 0.979 129 G CA 0.318 45.459 45.100 0.069 0.000 0.641 129 G HN 0.921 nan 8.290 nan 0.000 0.530 130 A N -0.005 122.859 122.820 0.073 0.000 2.540 130 A HA 0.604 4.929 4.320 0.008 0.000 0.239 130 A C 0.061 177.743 177.584 0.163 0.000 1.061 130 A CA 1.163 53.231 52.037 0.053 0.000 0.758 130 A CB -0.113 18.874 19.000 -0.021 0.000 0.991 130 A HN 1.969 nan 8.150 nan 0.000 0.502 131 Y N -0.525 119.778 120.300 0.004 0.000 2.689 131 Y HA 0.785 5.341 4.550 0.009 0.000 0.333 131 Y C 0.313 176.241 175.900 0.048 0.000 1.190 131 Y CA -0.553 57.560 58.100 0.022 0.000 1.063 131 Y CB 0.523 38.994 38.460 0.017 0.000 1.294 131 Y HN 1.918 nan 8.280 nan 0.000 0.466 132 G N 0.892 109.800 108.800 0.181 0.000 2.306 132 G HA2 0.328 4.293 3.960 0.008 0.000 0.262 132 G HA3 0.328 4.293 3.960 0.008 0.000 0.262 132 G C -1.938 173.051 174.900 0.148 0.000 1.263 132 G CA -0.398 44.762 45.100 0.100 0.000 1.088 132 G HN 1.238 nan 8.290 nan 0.000 0.489 133 Q N -1.730 118.176 119.800 0.177 0.000 2.484 133 Q HA 0.807 5.152 4.340 0.008 0.000 0.285 133 Q C -1.379 174.774 176.000 0.255 0.000 1.097 133 Q CA -1.154 54.782 55.803 0.222 0.000 0.802 133 Q CB 2.961 31.851 28.738 0.252 0.000 1.444 133 Q HN 1.616 nan 8.270 nan 0.000 0.429 134 V N 0.687 120.674 119.914 0.122 0.000 2.588 134 V HA 0.476 4.601 4.120 0.008 0.000 0.304 134 V C -1.284 174.655 176.094 -0.258 0.000 1.042 134 V CA -0.722 61.452 62.300 -0.210 0.000 0.877 134 V CB 1.886 33.203 31.823 -0.843 0.000 0.996 134 V HN 0.824 nan 8.190 nan 0.000 0.425 135 K N 5.999 126.137 120.400 -0.435 0.000 2.276 135 K HA 0.487 4.811 4.320 0.008 0.000 0.285 135 K C -0.885 175.383 176.600 -0.553 0.000 1.062 135 K CA -0.444 55.343 56.287 -0.834 0.000 0.918 135 K CB 1.129 33.185 32.500 -0.741 0.000 1.055 135 K HN 0.781 nan 8.250 nan 0.000 0.477 136 L N 4.739 125.667 121.223 -0.492 0.000 2.264 136 L HA 0.280 4.624 4.340 0.008 0.000 0.289 136 L C -0.999 175.646 176.870 -0.375 0.000 1.044 136 L CA -0.276 54.262 54.840 -0.503 0.000 0.807 136 L CB 1.038 42.937 42.059 -0.266 0.000 1.192 136 L HN 0.717 nan 8.230 nan 0.000 0.425 137 Q N 4.429 124.009 119.800 -0.368 0.000 2.333 137 Q HA 0.333 4.677 4.340 0.008 0.000 0.268 137 Q C -1.149 174.790 176.000 -0.102 0.000 1.007 137 Q CA -0.900 54.810 55.803 -0.156 0.000 0.810 137 Q CB 2.269 30.998 28.738 -0.015 0.000 1.264 137 Q HN 0.547 nan 8.270 nan 0.000 0.452 138 Q N 2.231 122.005 119.800 -0.044 0.000 2.314 138 Q HA 0.165 4.510 4.340 0.008 0.000 0.258 138 Q C -0.152 175.872 176.000 0.040 0.000 0.954 138 Q CA 0.332 56.145 55.803 0.017 0.000 0.890 138 Q CB 1.432 30.180 28.738 0.016 0.000 1.210 138 Q HN 0.588 nan 8.270 nan 0.000 0.410 139 L N 1.251 122.520 121.223 0.076 0.000 3.099 139 L HA 0.248 4.592 4.340 0.008 0.000 0.165 139 L C -0.077 176.851 176.870 0.096 0.000 1.151 139 L CA 0.320 55.210 54.840 0.082 0.000 0.878 139 L CB 0.227 42.353 42.059 0.111 0.000 1.615 139 L HN 0.304 nan 8.230 nan 0.000 0.545 140 V N -0.688 119.294 119.914 0.113 0.000 2.769 140 V HA 0.357 4.481 4.120 0.008 0.000 0.312 140 V C -1.348 174.854 176.094 0.179 0.000 1.058 140 V CA -0.731 61.643 62.300 0.124 0.000 0.952 140 V CB 1.881 33.756 31.823 0.086 0.000 1.019 140 V HN 0.217 nan 8.190 nan 0.000 0.445 141 Y N 6.016 126.351 120.300 0.058 0.000 2.328 141 Y HA 0.666 5.220 4.550 0.007 0.000 0.336 141 Y C -1.918 174.024 175.900 0.071 0.000 0.960 141 Y CA -2.353 55.791 58.100 0.074 0.000 1.134 141 Y CB 2.124 40.635 38.460 0.085 0.000 1.166 141 Y HN 0.524 nan 8.280 nan 0.000 0.464 142 P HA 0.249 nan 4.420 nan 0.000 0.241 142 P C 0.201 177.442 177.300 -0.099 0.000 1.783 142 P CA 0.030 62.967 63.100 -0.272 0.000 1.052 142 P CB 0.680 32.120 31.700 -0.433 0.000 1.594 143 T N -0.672 113.867 114.554 -0.025 0.000 2.939 143 T HA 0.087 4.442 4.350 0.008 0.000 0.254 143 T C 0.658 175.394 174.700 0.060 0.000 1.041 143 T CA 0.925 63.029 62.100 0.006 0.000 1.142 143 T CB 0.198 69.074 68.868 0.013 0.000 0.874 143 T HN 0.153 nan 8.240 nan 0.000 0.452 144 K N 1.135 121.591 120.400 0.094 0.000 2.426 144 K HA 0.599 4.923 4.320 0.008 0.000 0.254 144 K C -1.389 175.302 176.600 0.151 0.000 0.936 144 K CA -0.348 56.033 56.287 0.156 0.000 0.801 144 K CB 2.130 34.734 32.500 0.174 0.000 1.139 144 K HN 0.094 nan 8.250 nan 0.000 0.424 145 L N 2.784 124.108 121.223 0.169 0.000 2.341 145 L HA 0.587 4.932 4.340 0.008 0.000 0.267 145 L C -1.060 175.842 176.870 0.053 0.000 1.009 145 L CA -1.142 53.721 54.840 0.038 0.000 0.819 145 L CB 1.445 43.439 42.059 -0.108 0.000 1.323 145 L HN 0.528 nan 8.230 nan 0.000 0.425 146 F N 1.783 121.529 119.950 -0.339 0.000 2.477 146 F HA 0.545 5.077 4.527 0.008 0.000 0.335 146 F C -1.197 174.318 175.800 -0.475 0.000 1.130 146 F CA -0.576 57.146 58.000 -0.465 0.000 0.948 146 F CB 0.955 39.630 39.000 -0.542 0.000 1.154 146 F HN 0.158 nan 8.300 nan 0.000 0.439 147 Y N 2.838 122.633 120.300 -0.841 0.000 2.409 147 Y HA 0.567 5.122 4.550 0.007 0.000 0.339 147 Y C 0.070 175.361 175.900 -1.014 0.000 1.033 147 Y CA -0.871 56.767 58.100 -0.771 0.000 1.094 147 Y CB 2.263 40.358 38.460 -0.608 0.000 1.210 147 Y HN 0.440 nan 8.280 nan 0.000 0.456 148 T N 4.042 118.199 114.554 -0.663 0.000 2.892 148 T HA 0.377 4.731 4.350 0.008 0.000 0.311 148 T C -0.951 173.332 174.700 -0.695 0.000 1.033 148 T CA -0.692 61.032 62.100 -0.626 0.000 0.991 148 T CB -0.229 68.320 68.868 -0.532 0.000 0.981 148 T HN 0.245 nan 8.240 nan 0.000 0.457 149 F N 2.543 122.170 119.950 -0.538 0.000 2.445 149 F HA 0.312 4.843 4.527 0.006 0.000 0.359 149 F C 0.226 175.728 175.800 -0.497 0.000 1.101 149 F CA -0.694 57.052 58.000 -0.423 0.000 1.177 149 F CB 0.477 39.251 39.000 -0.377 0.000 1.110 149 F HN 0.554 nan 8.300 nan 0.000 0.522 150 Y N 4.749 125.092 120.300 0.071 0.000 2.802 150 Y HA 0.337 4.891 4.550 0.006 0.000 0.330 150 Y C -0.102 175.785 175.900 -0.022 0.000 1.193 150 Y CA -0.467 57.651 58.100 0.030 0.000 1.427 150 Y CB -0.103 38.384 38.460 0.045 0.000 1.357 150 Y HN 0.344 nan 8.280 nan 0.000 0.501 151 L N 4.236 125.467 121.223 0.013 0.000 2.281 151 L HA 0.349 4.694 4.340 0.008 0.000 0.285 151 L C -0.118 176.649 176.870 -0.171 0.000 1.074 151 L CA -0.149 54.642 54.840 -0.082 0.000 0.817 151 L CB 0.739 42.737 42.059 -0.102 0.000 1.168 151 L HN 0.459 nan 8.230 nan 0.000 0.434 152 K N 1.249 121.431 120.400 -0.364 0.000 2.281 152 K HA 0.675 5.000 4.320 0.008 0.000 0.242 152 K C 0.592 176.889 176.600 -0.506 0.000 0.971 152 K CA -0.234 55.729 56.287 -0.540 0.000 0.834 152 K CB 1.911 33.816 32.500 -0.991 0.000 1.181 152 K HN 0.652 nan 8.250 nan 0.000 0.435 153 G N 0.409 109.085 108.800 -0.207 0.000 2.175 153 G HA2 -0.205 3.759 3.960 0.008 0.000 0.244 153 G HA3 -0.205 3.759 3.960 0.008 0.000 0.244 153 G C -0.404 174.512 174.900 0.028 0.000 0.982 153 G CA -0.390 44.761 45.100 0.086 0.000 0.641 153 G HN 0.255 nan 8.290 nan 0.000 0.527 154 L N 0.776 121.971 121.223 -0.047 0.000 2.397 154 L HA 0.689 5.034 4.340 0.008 0.000 0.271 154 L C 1.915 178.751 176.870 -0.058 0.000 1.148 154 L CA 0.953 55.751 54.840 -0.069 0.000 0.825 154 L CB 1.014 42.999 42.059 -0.123 0.000 1.117 154 L HN 0.366 nan 8.230 nan 0.000 0.456 155 A N 3.089 125.871 122.820 -0.064 0.000 1.969 155 A HA -0.028 4.296 4.320 0.008 0.000 0.218 155 A C 0.669 178.216 177.584 -0.062 0.000 1.169 155 A CA 1.183 53.189 52.037 -0.051 0.000 0.635 155 A CB -0.473 18.497 19.000 -0.050 0.000 0.810 155 A HN 0.849 nan 8.150 nan 0.000 0.445 156 N N -1.082 117.563 118.700 -0.092 0.000 2.571 156 N HA 0.363 5.108 4.740 0.008 0.000 0.273 156 N C -1.774 173.668 175.510 -0.114 0.000 1.340 156 N CA -0.899 52.096 53.050 -0.091 0.000 0.789 156 N CB 1.058 39.490 38.487 -0.092 0.000 1.514 156 N HN -0.009 nan 8.380 nan 0.000 0.499 157 D N 0.830 121.173 120.400 -0.096 0.000 2.399 157 D HA 0.113 4.757 4.640 0.008 0.000 0.241 157 D C -0.010 176.199 176.300 -0.151 0.000 1.133 157 D CA 0.204 54.142 54.000 -0.105 0.000 0.890 157 D CB 0.648 41.404 40.800 -0.074 0.000 1.201 157 D HN 0.258 nan 8.370 nan 0.000 0.432 158 L N 3.297 124.416 121.223 -0.174 0.000 2.485 158 L HA 0.117 4.461 4.340 0.008 0.000 0.275 158 L C -1.624 175.121 176.870 -0.208 0.000 1.207 158 L CA -1.308 53.384 54.840 -0.247 0.000 0.855 158 L CB -0.137 41.785 42.059 -0.227 0.000 1.114 158 L HN 0.187 nan 8.230 nan 0.000 0.485 159 P HA -0.028 nan 4.420 nan 0.000 0.266 159 P C 0.737 177.967 177.300 -0.117 0.000 1.195 159 P CA -0.064 62.930 63.100 -0.177 0.000 0.768 159 P CB 0.814 32.360 31.700 -0.257 0.000 0.838 160 L N 1.911 123.109 121.223 -0.041 0.000 2.131 160 L HA -0.213 4.131 4.340 0.008 0.000 0.210 160 L C 2.505 179.383 176.870 0.012 0.000 1.092 160 L CA 1.780 56.613 54.840 -0.012 0.000 0.759 160 L CB -0.750 41.313 42.059 0.006 0.000 0.903 160 L HN 0.512 nan 8.230 nan 0.000 0.435 161 E N -0.052 120.171 120.200 0.038 0.000 2.338 161 E HA -0.194 4.160 4.350 0.008 0.000 0.197 161 E C 1.899 178.544 176.600 0.076 0.000 1.007 161 E CA 0.958 57.405 56.400 0.079 0.000 0.849 161 E CB -0.200 29.584 29.700 0.139 0.000 0.774 161 E HN 0.534 nan 8.360 nan 0.000 0.506 162 L N 0.880 122.105 121.223 0.003 0.000 2.529 162 L HA 0.205 4.550 4.340 0.008 0.000 0.223 162 L C 1.780 178.667 176.870 0.027 0.000 1.113 162 L CA 0.160 55.008 54.840 0.014 0.000 0.861 162 L CB 0.020 42.004 42.059 -0.125 0.000 1.012 162 L HN 0.299 nan 8.230 nan 0.000 0.461 163 I N -3.231 117.344 120.570 0.009 0.000 3.762 163 I HA 0.409 4.583 4.170 0.008 0.000 0.333 163 I C 0.864 177.006 176.117 0.042 0.000 1.566 163 I CA -0.615 60.695 61.300 0.016 0.000 1.129 163 I CB -0.128 37.860 38.000 -0.021 0.000 1.218 163 I HN -0.093 nan 8.210 nan 0.000 0.456 164 G N 1.190 110.028 108.800 0.064 0.000 2.491 164 G HA2 0.197 4.161 3.960 0.008 0.000 0.238 164 G HA3 0.197 4.161 3.960 0.008 0.000 0.238 164 G C 0.159 175.110 174.900 0.084 0.000 1.277 164 G CA -0.125 45.016 45.100 0.069 0.000 0.851 164 G HN 0.350 nan 8.290 nan 0.000 0.573 165 T N 4.016 118.613 114.554 0.071 0.000 2.750 165 T HA 0.169 4.524 4.350 0.008 0.000 0.277 165 T C -1.937 172.828 174.700 0.109 0.000 0.996 165 T CA -0.196 61.951 62.100 0.078 0.000 1.195 165 T CB 0.417 69.319 68.868 0.056 0.000 0.963 165 T HN 0.315 nan 8.240 nan 0.000 0.516 166 P HA 0.164 nan 4.420 nan 0.000 0.271 166 P C -0.294 177.095 177.300 0.150 0.000 1.216 166 P CA -0.550 62.683 63.100 0.222 0.000 0.776 166 P CB 0.370 32.269 31.700 0.331 0.000 0.881 167 V N 5.833 125.848 119.914 0.169 0.000 2.493 167 V HA 0.052 4.177 4.120 0.008 0.000 0.292 167 V C -1.620 174.472 176.094 -0.005 0.000 1.016 167 V CA -1.008 61.334 62.300 0.070 0.000 1.097 167 V CB -0.448 31.386 31.823 0.018 0.000 0.947 167 V HN 0.606 nan 8.190 nan 0.000 0.479 168 P HA 0.138 nan 4.420 nan 0.000 0.264 168 P C -2.438 174.744 177.300 -0.196 0.000 1.193 168 P CA -1.136 61.868 63.100 -0.159 0.000 0.763 168 P CB -0.150 31.502 31.700 -0.079 0.000 0.810 169 P HA 0.052 nan 4.420 nan 0.000 0.267 169 P C -0.238 177.009 177.300 -0.089 0.000 1.205 169 P CA 0.393 63.333 63.100 -0.266 0.000 0.765 169 P CB 0.510 31.916 31.700 -0.489 0.000 0.828 170 S N 1.386 117.079 115.700 -0.012 0.000 2.656 170 S HA 0.364 4.838 4.470 0.008 0.000 0.273 170 S C 0.740 175.353 174.600 0.022 0.000 1.168 170 S CA -0.812 57.386 58.200 -0.004 0.000 0.817 170 S CB 1.555 64.742 63.200 -0.021 0.000 1.146 170 S HN 0.419 nan 8.310 nan 0.000 0.475 171 K N -0.523 119.887 120.400 0.017 0.000 2.504 171 K HA 0.118 4.443 4.320 0.008 0.000 0.195 171 K C -0.085 176.520 176.600 0.007 0.000 1.036 171 K CA 1.255 57.557 56.287 0.026 0.000 0.984 171 K CB -0.234 32.282 32.500 0.027 0.000 0.788 171 K HN 0.420 nan 8.250 nan 0.000 0.488 172 D N 0.968 121.360 120.400 -0.013 0.000 2.423 172 D HA -0.000 4.644 4.640 0.008 0.000 0.208 172 D C 0.186 176.446 176.300 -0.067 0.000 1.068 172 D CA 0.195 54.175 54.000 -0.033 0.000 0.860 172 D CB 0.635 41.417 40.800 -0.030 0.000 0.992 172 D HN 0.184 nan 8.370 nan 0.000 0.504 173 V N -0.054 119.808 119.914 -0.087 0.000 2.788 173 V HA 0.235 4.359 4.120 0.008 0.000 0.307 173 V C 0.145 176.099 176.094 -0.233 0.000 1.069 173 V CA -0.178 62.022 62.300 -0.168 0.000 1.173 173 V CB 0.758 32.451 31.823 -0.217 0.000 0.925 173 V HN -0.053 nan 8.190 nan 0.000 0.492 174 E N 4.414 124.457 120.200 -0.262 0.000 2.383 174 E HA 0.591 4.946 4.350 0.008 0.000 0.275 174 E C -2.851 173.543 176.600 -0.343 0.000 0.918 174 E CA -2.344 53.893 56.400 -0.271 0.000 0.764 174 E CB 2.685 32.278 29.700 -0.178 0.000 1.252 174 E HN 0.726 nan 8.360 nan 0.000 0.449 175 P HA 0.103 nan 4.420 nan 0.000 0.271 175 P C -0.882 176.241 177.300 -0.295 0.000 1.216 175 P CA -0.224 62.558 63.100 -0.529 0.000 0.776 175 P CB 0.816 31.852 31.700 -1.106 0.000 0.881 176 A N 5.232 127.934 122.820 -0.196 0.000 2.555 176 A HA 0.106 4.430 4.320 0.008 0.000 0.233 176 A C -1.121 176.409 177.584 -0.090 0.000 1.060 176 A CA -0.529 51.443 52.037 -0.108 0.000 0.759 176 A CB -1.196 17.769 19.000 -0.058 0.000 0.995 176 A HN 0.415 nan 8.150 nan 0.000 0.506 177 P HA -0.144 nan 4.420 nan 0.000 0.215 177 P C 0.829 178.111 177.300 -0.030 0.000 1.153 177 P CA 1.551 64.624 63.100 -0.046 0.000 0.853 177 P CB 0.122 31.801 31.700 -0.034 0.000 0.788 178 E N -0.488 119.697 120.200 -0.024 0.000 2.204 178 E HA -0.110 4.245 4.350 0.008 0.000 0.195 178 E C 2.043 178.632 176.600 -0.019 0.000 0.990 178 E CA 1.388 57.778 56.400 -0.017 0.000 0.821 178 E CB -1.006 28.688 29.700 -0.011 0.000 0.750 178 E HN 0.212 nan 8.360 nan 0.000 0.477 179 A N 0.907 123.726 122.820 -0.002 0.000 1.898 179 A HA -0.116 4.208 4.320 0.008 0.000 0.214 179 A C 1.864 179.507 177.584 0.098 0.000 1.183 179 A CA 1.114 53.187 52.037 0.060 0.000 0.622 179 A CB -0.146 18.947 19.000 0.156 0.000 0.824 179 A HN 0.058 nan 8.150 nan 0.000 0.444 180 K N -0.079 120.352 120.400 0.052 0.000 2.032 180 K HA -0.091 4.234 4.320 0.008 0.000 0.209 180 K C 2.160 178.778 176.600 0.031 0.000 1.048 180 K CA 1.313 57.635 56.287 0.058 0.000 0.927 180 K CB -0.298 32.200 32.500 -0.003 0.000 0.712 180 K HN 0.417 nan 8.250 nan 0.000 0.441 181 A N 0.730 123.553 122.820 0.005 0.000 2.067 181 A HA 0.032 4.357 4.320 0.008 0.000 0.217 181 A C 0.946 178.527 177.584 -0.005 0.000 1.156 181 A CA 0.626 52.665 52.037 0.003 0.000 0.683 181 A CB -0.290 18.710 19.000 -0.001 0.000 0.808 181 A HN 0.418 nan 8.150 nan 0.000 0.455 182 L N -1.759 119.435 121.223 -0.048 0.000 3.783 182 L HA -0.169 4.176 4.340 0.008 0.000 0.409 182 L C -0.286 176.551 176.870 -0.054 0.000 1.223 182 L CA 0.006 54.774 54.840 -0.119 0.000 0.888 182 L CB -2.064 39.967 42.059 -0.046 0.000 2.018 182 L HN 0.353 nan 8.230 nan 0.000 0.780 183 K N 0.637 121.014 120.400 -0.038 0.000 2.326 183 K HA 0.142 4.466 4.320 0.008 0.000 0.275 183 K C -1.106 175.489 176.600 -0.009 0.000 1.018 183 K CA -1.433 54.849 56.287 -0.009 0.000 0.962 183 K CB 0.691 33.188 32.500 -0.004 0.000 0.953 183 K HN -0.180 nan 8.250 nan 0.000 0.475 184 P HA -0.294 nan 4.420 nan 0.000 0.219 184 P C 1.076 178.391 177.300 0.025 0.000 1.153 184 P CA 1.634 64.755 63.100 0.035 0.000 0.865 184 P CB 0.135 31.858 31.700 0.038 0.000 0.788 185 S N -2.355 113.355 115.700 0.016 0.000 2.489 185 S HA 0.069 4.544 4.470 0.008 0.000 0.228 185 S C 1.770 176.380 174.600 0.016 0.000 0.995 185 S CA 0.877 59.089 58.200 0.019 0.000 0.934 185 S CB -0.937 62.273 63.200 0.016 0.000 0.771 185 S HN 0.227 nan 8.310 nan 0.000 0.522 186 G N 1.257 110.054 108.800 -0.005 0.000 3.774 186 G HA2 0.491 4.455 3.960 0.008 0.000 0.287 186 G HA3 0.491 4.455 3.960 0.008 0.000 0.287 186 G C -0.120 174.743 174.900 -0.062 0.000 1.030 186 G CA 0.196 45.289 45.100 -0.011 0.000 0.824 186 G HN 0.784 nan 8.290 nan 0.000 0.518 187 V N -1.658 118.212 119.914 -0.073 0.000 2.925 187 V HA 0.806 4.931 4.120 0.008 0.000 0.311 187 V C 0.219 176.344 176.094 0.052 0.000 1.104 187 V CA -1.185 61.030 62.300 -0.141 0.000 0.954 187 V CB 1.358 32.907 31.823 -0.456 0.000 1.022 187 V HN 0.358 nan 8.190 nan 0.000 0.427 188 V N 0.846 120.840 119.914 0.134 0.000 3.133 188 V HA 0.587 4.712 4.120 0.008 0.000 0.305 188 V C 0.892 177.097 176.094 0.185 0.000 1.084 188 V CA 0.280 62.694 62.300 0.191 0.000 1.089 188 V CB 1.318 33.318 31.823 0.295 0.000 1.073 188 V HN 1.388 nan 8.190 nan 0.000 0.477 189 S N 3.024 118.761 115.700 0.061 0.000 2.596 189 S HA 0.049 4.524 4.470 0.008 0.000 0.298 189 S C 0.747 175.361 174.600 0.023 0.000 1.255 189 S CA 0.537 58.745 58.200 0.014 0.000 1.083 189 S CB -1.439 61.703 63.200 -0.096 0.000 0.837 189 S HN 1.142 nan 8.310 nan 0.000 0.499 190 N N 2.349 121.072 118.700 0.038 0.000 2.727 190 N HA -0.211 4.534 4.740 0.008 0.000 0.249 190 N C -0.183 175.282 175.510 -0.074 0.000 1.048 190 N CA 1.129 54.143 53.050 -0.060 0.000 0.714 190 N CB -2.059 36.384 38.487 -0.073 0.000 0.959 190 N HN 0.724 nan 8.380 nan 0.000 0.544 191 F N -0.493 119.461 119.950 0.007 0.000 2.635 191 F HA 0.122 4.655 4.527 0.009 0.000 0.379 191 F C 0.846 176.643 175.800 -0.004 0.000 1.094 191 F CA -0.561 57.450 58.000 0.017 0.000 1.300 191 F CB 0.086 39.090 39.000 0.007 0.000 1.035 191 F HN -0.028 nan 8.300 nan 0.000 0.581 192 T N 4.596 119.187 114.554 0.062 0.000 2.799 192 T HA 0.154 4.508 4.350 0.008 0.000 0.296 192 T C -0.111 174.564 174.700 -0.041 0.000 0.947 192 T CA -0.240 61.825 62.100 -0.058 0.000 1.141 192 T CB 0.162 69.036 68.868 0.010 0.000 0.891 192 T HN 0.689 nan 8.240 nan 0.000 0.533 193 N N 0.000 118.598 118.700 -0.170 0.000 1.763 193 N HA 0.000 4.745 4.740 0.008 0.000 0.220 193 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 193 N CB 0.000 38.442 38.487 -0.076 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667