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 1ccz_1_A DATA FIRST_RESID 1 DATA SEQUENCE FSQQIYGVVY GNVTFHVPSN VPLKEVLWKK QKDKVAELEN SEFRAFSSFK DATA SEQUENCE NRVYLDTVSG SLTIYNLTSS DEDEYEMESP NITDTMKFFL YVLEMVSKPM DATA SEQUENCE IYWEcSNATL TcEVLEGTDV ELKLYQGKEH LRSLRQKTMS YQWTNLRAPF DATA SEQUENCE KcKAVNRVSQ ESEMEVVNcP E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.679 175.800 -0.202 0.000 0.967 1 F CA 0.000 57.916 58.000 -0.141 0.000 1.383 1 F CB 0.000 38.909 39.000 -0.152 0.000 1.145 2 S N 4.390 119.761 115.700 -0.549 0.000 2.533 2 S HA 0.680 5.150 4.470 0.000 0.000 0.271 2 S C -1.940 172.276 174.600 -0.639 0.000 1.143 2 S CA -0.427 57.536 58.200 -0.395 0.000 0.891 2 S CB 1.925 65.003 63.200 -0.202 0.000 1.105 2 S HN 0.722 nan 8.310 nan 0.000 0.468 3 Q N 2.102 121.644 119.800 -0.430 0.000 2.340 3 Q HA 0.327 4.667 4.340 0.000 0.000 0.276 3 Q C -1.613 174.368 176.000 -0.032 0.000 1.048 3 Q CA -0.772 54.862 55.803 -0.281 0.000 0.832 3 Q CB 2.181 30.758 28.738 -0.269 0.000 1.373 3 Q HN 0.609 nan 8.270 nan 0.000 0.409 4 Q N 2.690 122.510 119.800 0.033 0.000 2.278 4 Q HA 0.501 4.841 4.340 0.000 0.000 0.257 4 Q C -0.385 175.583 176.000 -0.053 0.000 0.928 4 Q CA -0.238 55.594 55.803 0.048 0.000 0.932 4 Q CB 1.527 30.335 28.738 0.117 0.000 1.221 4 Q HN 0.459 nan 8.270 nan 0.000 0.434 5 I N 2.887 123.373 120.570 -0.141 0.000 2.545 5 I HA 0.335 4.505 4.170 0.000 0.000 0.292 5 I C -0.893 175.060 176.117 -0.272 0.000 1.040 5 I CA -0.898 60.367 61.300 -0.060 0.000 1.068 5 I CB 1.358 39.508 38.000 0.250 0.000 1.251 5 I HN 0.497 nan 8.210 nan 0.000 0.424 6 Y N 3.468 123.939 120.300 0.285 0.000 2.328 6 Y HA 0.662 5.212 4.550 -0.000 0.000 0.333 6 Y C 0.764 176.764 175.900 0.167 0.000 0.958 6 Y CA -0.614 57.637 58.100 0.251 0.000 1.167 6 Y CB 1.980 40.553 38.460 0.188 0.000 1.151 6 Y HN 0.646 nan 8.280 nan 0.000 0.470 7 G N 1.368 110.316 108.800 0.246 0.000 2.568 7 G HA2 0.664 4.624 3.960 0.000 0.000 0.313 7 G HA3 0.664 4.624 3.960 0.000 0.000 0.313 7 G C -1.492 173.480 174.900 0.120 0.000 1.227 7 G CA -0.891 44.292 45.100 0.139 0.000 0.979 7 G HN 0.378 nan 8.290 nan 0.000 0.486 8 V N 0.299 120.253 119.914 0.066 0.000 2.547 8 V HA 0.345 4.465 4.120 0.000 0.000 0.299 8 V C 0.485 176.560 176.094 -0.032 0.000 1.040 8 V CA -0.780 61.538 62.300 0.031 0.000 0.913 8 V CB 1.626 33.472 31.823 0.039 0.000 0.992 8 V HN 0.599 nan 8.190 nan 0.000 0.449 9 V N 5.414 125.249 119.914 -0.132 0.000 2.720 9 V HA -0.017 4.104 4.120 0.000 0.000 0.307 9 V C 0.830 176.709 176.094 -0.358 0.000 1.071 9 V CA 0.606 62.683 62.300 -0.370 0.000 1.199 9 V CB -1.269 30.170 31.823 -0.640 0.000 0.900 9 V HN 0.956 nan 8.190 nan 0.000 0.494 10 Y N 0.785 121.108 120.300 0.039 0.000 4.893 10 Y HA -0.251 4.299 4.550 -0.000 0.000 0.257 10 Y C 1.478 177.402 175.900 0.039 0.000 0.958 10 Y CA 1.114 59.234 58.100 0.034 0.000 1.897 10 Y CB -2.155 36.322 38.460 0.030 0.000 1.352 10 Y HN 0.843 nan 8.280 nan 0.000 0.499 11 G N 0.324 109.198 108.800 0.123 0.000 2.574 11 G HA2 0.533 4.493 3.960 0.000 0.000 0.248 11 G HA3 0.533 4.493 3.960 0.000 0.000 0.248 11 G C -0.001 174.929 174.900 0.051 0.000 1.422 11 G CA -0.076 45.078 45.100 0.091 0.000 1.051 11 G HN 0.503 nan 8.290 nan 0.000 0.560 12 N N -2.709 115.989 118.700 -0.004 0.000 2.647 12 N HA 0.608 5.348 4.740 0.000 0.000 0.266 12 N C -0.967 174.432 175.510 -0.184 0.000 1.373 12 N CA -0.555 52.418 53.050 -0.129 0.000 0.807 12 N CB 2.288 40.668 38.487 -0.177 0.000 1.513 12 N HN 0.869 nan 8.380 nan 0.000 0.505 13 V N -4.173 115.532 119.914 -0.348 0.000 3.114 13 V HA 0.828 4.948 4.120 0.000 0.000 0.308 13 V C -0.919 174.817 176.094 -0.598 0.000 1.168 13 V CA -0.664 61.423 62.300 -0.355 0.000 1.015 13 V CB 1.611 33.243 31.823 -0.318 0.000 1.050 13 V HN 0.814 nan 8.190 nan 0.000 0.433 14 T N 3.025 117.271 114.554 -0.515 0.000 2.841 14 T HA 0.656 5.006 4.350 0.000 0.000 0.285 14 T C -1.128 173.189 174.700 -0.639 0.000 0.991 14 T CA 0.020 61.696 62.100 -0.707 0.000 0.966 14 T CB 0.935 69.411 68.868 -0.654 0.000 0.962 14 T HN 0.495 nan 8.240 nan 0.000 0.438 15 F N 4.107 123.595 119.950 -0.770 0.000 2.377 15 F HA 0.264 4.791 4.527 0.000 0.000 0.360 15 F C 1.204 176.651 175.800 -0.588 0.000 1.147 15 F CA -1.220 56.239 58.000 -0.902 0.000 1.170 15 F CB -0.186 37.895 39.000 -1.532 0.000 1.339 15 F HN 0.476 nan 8.300 nan 0.000 0.552 16 H N 2.808 121.952 119.070 0.123 0.000 2.819 16 H HA 0.276 4.832 4.556 0.000 0.000 0.303 16 H C -0.249 175.251 175.328 0.285 0.000 1.058 16 H CA -0.018 56.140 56.048 0.182 0.000 1.471 16 H CB 1.385 31.266 29.762 0.198 0.000 1.480 16 H HN 0.193 nan 8.280 nan 0.000 0.517 17 V N 6.834 126.918 119.914 0.283 0.000 2.417 17 V HA 0.147 4.267 4.120 0.000 0.000 0.291 17 V C -1.904 174.258 176.094 0.113 0.000 1.024 17 V CA -1.922 60.480 62.300 0.170 0.000 0.861 17 V CB 1.687 33.597 31.823 0.145 0.000 0.985 17 V HN 0.666 nan 8.190 nan 0.000 0.436 18 P HA -0.076 nan 4.420 nan 0.000 0.252 18 P C -0.168 177.163 177.300 0.051 0.000 1.147 18 P CA 0.680 63.817 63.100 0.062 0.000 0.779 18 P CB 0.226 31.945 31.700 0.032 0.000 0.733 19 S N 3.577 119.316 115.700 0.065 0.000 2.404 19 S HA 0.249 4.719 4.470 0.000 0.000 0.309 19 S C 0.756 175.381 174.600 0.041 0.000 1.076 19 S CA -0.640 57.593 58.200 0.054 0.000 1.095 19 S CB -0.501 62.739 63.200 0.066 0.000 0.972 19 S HN 0.431 nan 8.310 nan 0.000 0.484 20 N N 3.887 122.605 118.700 0.030 0.000 2.927 20 N HA 0.075 4.815 4.740 0.000 0.000 0.156 20 N C -0.011 175.511 175.510 0.020 0.000 1.474 20 N CA -0.215 52.849 53.050 0.024 0.000 1.124 20 N CB -0.317 38.183 38.487 0.021 0.000 1.132 20 N HN 0.430 nan 8.380 nan 0.000 0.444 21 V N 4.498 124.421 119.914 0.014 0.000 2.446 21 V HA 0.237 4.358 4.120 0.000 0.000 0.276 21 V C -2.177 173.924 176.094 0.011 0.000 1.030 21 V CA -1.145 61.162 62.300 0.011 0.000 1.033 21 V CB -0.233 31.594 31.823 0.006 0.000 0.993 21 V HN 0.276 nan 8.190 nan 0.000 0.477 22 P HA 0.085 nan 4.420 nan 0.000 0.266 22 P C -0.789 176.517 177.300 0.011 0.000 1.186 22 P CA -0.019 63.090 63.100 0.016 0.000 0.767 22 P CB 0.288 31.999 31.700 0.018 0.000 0.820 23 L N 3.097 124.327 121.223 0.011 0.000 2.350 23 L HA 0.233 4.573 4.340 0.000 0.000 0.275 23 L C 1.580 178.457 176.870 0.011 0.000 1.099 23 L CA 0.367 55.210 54.840 0.005 0.000 0.808 23 L CB 0.603 42.663 42.059 0.003 0.000 1.149 23 L HN 0.250 nan 8.230 nan 0.000 0.442 24 K N 0.487 120.891 120.400 0.008 0.000 2.128 24 K HA 0.191 4.511 4.320 0.000 0.000 0.202 24 K C -0.215 176.397 176.600 0.019 0.000 1.050 24 K CA 0.860 57.155 56.287 0.014 0.000 0.966 24 K CB 0.375 32.880 32.500 0.009 0.000 0.759 24 K HN 0.625 nan 8.250 nan 0.000 0.454 25 E N -0.802 119.405 120.200 0.011 0.000 2.367 25 E HA 0.482 4.833 4.350 0.000 0.000 0.273 25 E C -1.793 174.808 176.600 0.002 0.000 0.903 25 E CA -0.886 55.524 56.400 0.017 0.000 0.764 25 E CB 2.999 32.705 29.700 0.011 0.000 1.252 25 E HN -0.187 nan 8.360 nan 0.000 0.446 26 V N 2.285 122.208 119.914 0.016 0.000 2.969 26 V HA 0.568 4.688 4.120 0.000 0.000 0.304 26 V C -2.147 173.947 176.094 0.000 0.000 1.192 26 V CA -0.701 61.585 62.300 -0.023 0.000 0.962 26 V CB 2.061 33.889 31.823 0.008 0.000 1.045 26 V HN 0.520 nan 8.190 nan 0.000 0.428 27 L N 6.050 127.214 121.223 -0.099 0.000 2.410 27 L HA 0.800 5.140 4.340 0.000 0.000 0.270 27 L C -1.826 174.952 176.870 -0.153 0.000 0.983 27 L CA -0.165 54.651 54.840 -0.039 0.000 0.822 27 L CB 2.089 44.117 42.059 -0.052 0.000 1.285 27 L HN 0.773 nan 8.230 nan 0.000 0.409 28 W N 4.928 126.230 121.300 0.005 0.000 2.587 28 W HA 0.676 5.336 4.660 -0.000 0.000 0.324 28 W C -0.429 176.073 176.519 -0.028 0.000 1.040 28 W CA -0.422 56.926 57.345 0.005 0.000 1.222 28 W CB 2.012 31.479 29.460 0.011 0.000 1.381 28 W HN 0.300 nan 8.180 nan 0.000 0.483 29 K N 2.158 122.681 120.400 0.204 0.000 2.375 29 K HA 0.405 4.725 4.320 0.000 0.000 0.249 29 K C -0.878 175.698 176.600 -0.040 0.000 0.942 29 K CA -1.284 55.023 56.287 0.033 0.000 0.806 29 K CB 2.378 34.849 32.500 -0.048 0.000 1.227 29 K HN 0.220 nan 8.250 nan 0.000 0.430 30 K N 3.432 123.688 120.400 -0.241 0.000 2.404 30 K HA 0.084 4.404 4.320 0.000 0.000 0.257 30 K C -0.386 176.003 176.600 -0.352 0.000 1.026 30 K CA -0.046 55.869 56.287 -0.619 0.000 0.951 30 K CB 0.445 32.555 32.500 -0.649 0.000 1.203 30 K HN 0.584 nan 8.250 nan 0.000 0.446 31 Q N 1.279 120.894 119.800 -0.308 0.000 1.509 31 Q HA -0.220 4.120 4.340 0.000 0.000 0.310 31 Q C -0.097 175.827 176.000 -0.127 0.000 0.846 31 Q CA 1.345 57.038 55.803 -0.182 0.000 0.908 31 Q CB -1.099 27.548 28.738 -0.152 0.000 3.004 31 Q HN 0.676 nan 8.270 nan 0.000 0.574 32 K N 1.562 121.900 120.400 -0.103 0.000 2.374 32 K HA 0.215 4.535 4.320 0.000 0.000 0.202 32 K C -0.473 176.069 176.600 -0.097 0.000 1.040 32 K CA 0.200 56.435 56.287 -0.087 0.000 1.085 32 K CB 0.548 33.008 32.500 -0.067 0.000 0.873 32 K HN 0.323 nan 8.250 nan 0.000 0.539 33 D N 1.346 121.684 120.400 -0.103 0.000 2.181 33 D HA 0.158 4.798 4.640 0.000 0.000 0.248 33 D C 0.033 176.256 176.300 -0.129 0.000 1.020 33 D CA -0.334 53.600 54.000 -0.109 0.000 0.891 33 D CB 1.702 42.464 40.800 -0.063 0.000 1.187 33 D HN -0.235 nan 8.370 nan 0.000 0.443 34 K N 0.729 120.999 120.400 -0.217 0.000 2.350 34 K HA 0.159 4.479 4.320 0.000 0.000 0.279 34 K C 0.490 177.056 176.600 -0.056 0.000 1.027 34 K CA -0.323 55.803 56.287 -0.270 0.000 0.969 34 K CB 1.604 33.627 32.500 -0.795 0.000 0.954 34 K HN 0.161 nan 8.250 nan 0.000 0.474 35 V N 1.125 121.086 119.914 0.078 0.000 2.743 35 V HA 0.193 4.314 4.120 0.000 0.000 0.237 35 V C 0.112 176.377 176.094 0.285 0.000 1.113 35 V CA 0.945 63.269 62.300 0.038 0.000 1.141 35 V CB 0.654 32.330 31.823 -0.245 0.000 0.873 35 V HN 0.915 nan 8.190 nan 0.000 0.486 36 A N 0.196 123.199 122.820 0.306 0.000 2.601 36 A HA 0.756 5.076 4.320 0.000 0.000 0.291 36 A C -1.407 176.340 177.584 0.272 0.000 1.075 36 A CA -0.325 51.838 52.037 0.210 0.000 0.671 36 A CB 1.596 20.681 19.000 0.143 0.000 1.277 36 A HN 0.378 nan 8.150 nan 0.000 0.417 37 E N 0.231 120.494 120.200 0.105 0.000 2.407 37 E HA 0.643 4.993 4.350 0.000 0.000 0.279 37 E C -2.019 174.644 176.600 0.105 0.000 1.012 37 E CA -0.875 55.614 56.400 0.148 0.000 0.800 37 E CB 1.536 31.340 29.700 0.175 0.000 1.276 37 E HN 0.499 nan 8.360 nan 0.000 0.452 38 L N 1.809 123.117 121.223 0.142 0.000 2.353 38 L HA 0.473 4.813 4.340 0.000 0.000 0.270 38 L C -0.768 176.151 176.870 0.081 0.000 1.003 38 L CA -0.368 54.557 54.840 0.142 0.000 0.862 38 L CB 1.424 43.567 42.059 0.140 0.000 1.221 38 L HN 0.663 nan 8.230 nan 0.000 0.430 39 E N 4.247 124.485 120.200 0.064 0.000 2.246 39 E HA 0.258 4.608 4.350 0.000 0.000 0.266 39 E C -0.514 176.109 176.600 0.039 0.000 0.880 39 E CA -0.557 55.870 56.400 0.045 0.000 0.762 39 E CB 1.029 30.757 29.700 0.046 0.000 1.180 39 E HN 0.513 nan 8.360 nan 0.000 0.416 40 N N 2.893 121.612 118.700 0.031 0.000 2.740 40 N HA -0.207 4.533 4.740 0.000 0.000 0.248 40 N C -0.566 174.964 175.510 0.033 0.000 1.062 40 N CA 1.348 54.415 53.050 0.027 0.000 0.704 40 N CB -1.441 37.060 38.487 0.023 0.000 0.968 40 N HN 0.610 nan 8.380 nan 0.000 0.547 41 S N -2.303 113.421 115.700 0.041 0.000 3.382 41 S HA -0.233 4.237 4.470 0.000 0.000 0.293 41 S C 0.012 174.650 174.600 0.064 0.000 1.262 41 S CA 1.533 59.762 58.200 0.049 0.000 0.969 41 S CB -0.674 62.548 63.200 0.037 0.000 1.136 41 S HN 0.684 nan 8.310 nan 0.000 0.635 42 E N -0.389 119.852 120.200 0.068 0.000 2.256 42 E HA 0.641 4.991 4.350 0.000 0.000 0.267 42 E C -0.663 176.005 176.600 0.113 0.000 0.892 42 E CA -0.772 55.676 56.400 0.080 0.000 0.775 42 E CB 1.493 31.217 29.700 0.040 0.000 1.207 42 E HN 0.221 nan 8.360 nan 0.000 0.420 43 F N 2.881 122.828 119.950 -0.005 0.000 2.450 43 F HA 0.541 5.068 4.527 0.001 0.000 0.332 43 F C -0.534 175.232 175.800 -0.057 0.000 1.093 43 F CA -0.512 57.478 58.000 -0.017 0.000 1.003 43 F CB 0.970 39.963 39.000 -0.011 0.000 1.151 43 F HN 0.451 nan 8.300 nan 0.000 0.474 44 R N 4.616 124.285 120.500 -1.384 0.000 2.594 44 R HA 0.829 5.169 4.340 0.000 0.000 0.265 44 R C -2.307 173.151 176.300 -1.404 0.000 1.070 44 R CA -0.950 54.415 56.100 -1.225 0.000 0.909 44 R CB 1.106 30.995 30.300 -0.686 0.000 1.243 44 R HN 0.861 nan 8.270 nan 0.000 0.455 45 A N 2.597 124.786 122.820 -1.051 0.000 2.322 45 A HA 0.881 5.201 4.320 0.000 0.000 0.327 45 A C -1.341 175.806 177.584 -0.728 0.000 1.134 45 A CA -0.758 50.912 52.037 -0.612 0.000 0.831 45 A CB 0.884 19.829 19.000 -0.091 0.000 1.288 45 A HN 0.506 nan 8.150 nan 0.000 0.472 46 F N -0.144 119.842 119.950 0.061 0.000 2.611 46 F HA 0.604 5.131 4.527 0.000 0.000 0.324 46 F C 1.218 177.122 175.800 0.174 0.000 1.061 46 F CA 0.427 58.477 58.000 0.084 0.000 0.954 46 F CB 1.549 40.582 39.000 0.055 0.000 1.301 46 F HN 0.814 nan 8.300 nan 0.000 0.482 47 S N 0.153 116.037 115.700 0.307 0.000 3.927 47 S HA -0.332 4.138 4.470 0.000 0.000 0.618 47 S C 1.466 176.132 174.600 0.110 0.000 2.201 47 S CA 1.398 59.715 58.200 0.195 0.000 4.160 47 S CB -1.801 61.529 63.200 0.218 0.000 0.266 47 S HN 0.984 nan 8.310 nan 0.000 0.760 48 S N 1.089 116.791 115.700 0.004 0.000 2.500 48 S HA 0.022 4.492 4.470 0.000 0.000 0.239 48 S C 1.151 175.554 174.600 -0.329 0.000 0.989 48 S CA 1.523 59.597 58.200 -0.210 0.000 0.951 48 S CB -0.644 62.331 63.200 -0.374 0.000 0.759 48 S HN 0.512 nan 8.310 nan 0.000 0.523 49 F N 1.162 121.166 119.950 0.091 0.000 2.776 49 F HA 0.388 4.915 4.527 0.000 0.000 0.300 49 F C 1.079 176.925 175.800 0.076 0.000 1.116 49 F CA -0.396 57.658 58.000 0.090 0.000 1.375 49 F CB -0.194 38.873 39.000 0.113 0.000 1.109 49 F HN -0.050 nan 8.300 nan 0.000 0.585 50 K N 1.622 122.118 120.400 0.160 0.000 2.451 50 K HA -0.021 4.300 4.320 0.000 0.000 0.280 50 K C 0.678 177.335 176.600 0.096 0.000 1.020 50 K CA 0.524 56.868 56.287 0.096 0.000 1.008 50 K CB -0.032 32.488 32.500 0.033 0.000 0.917 50 K HN 0.091 nan 8.250 nan 0.000 0.478 51 N N 1.446 120.218 118.700 0.120 0.000 2.965 51 N HA -0.220 4.520 4.740 0.000 0.000 0.232 51 N C -0.325 175.244 175.510 0.097 0.000 0.913 51 N CA 1.724 54.827 53.050 0.087 0.000 0.981 51 N CB -0.771 37.739 38.487 0.039 0.000 1.077 51 N HN 0.759 nan 8.380 nan 0.000 0.589 52 R N -1.015 119.589 120.500 0.172 0.000 2.615 52 R HA 0.424 4.764 4.340 0.000 0.000 0.448 52 R C -0.116 176.417 176.300 0.388 0.000 1.009 52 R CA -0.329 55.916 56.100 0.241 0.000 1.111 52 R CB 0.208 30.606 30.300 0.163 0.000 1.461 52 R HN 0.052 nan 8.270 nan 0.000 0.587 53 V N -2.724 117.407 119.914 0.361 0.000 3.007 53 V HA 0.681 4.801 4.120 0.000 0.000 0.311 53 V C -1.671 174.595 176.094 0.287 0.000 1.120 53 V CA -1.288 61.168 62.300 0.259 0.000 0.980 53 V CB 1.885 33.813 31.823 0.175 0.000 1.033 53 V HN 0.209 nan 8.190 nan 0.000 0.429 54 Y N 3.942 124.248 120.300 0.009 0.000 2.406 54 Y HA 0.825 5.375 4.550 0.000 0.000 0.340 54 Y C -1.599 174.200 175.900 -0.168 0.000 0.975 54 Y CA -1.626 56.426 58.100 -0.079 0.000 1.056 54 Y CB 2.107 40.587 38.460 0.032 0.000 1.210 54 Y HN 0.874 nan 8.280 nan 0.000 0.448 55 L N 6.680 127.280 121.223 -1.039 0.000 2.294 55 L HA 0.396 4.736 4.340 0.000 0.000 0.283 55 L C -0.887 175.396 176.870 -0.978 0.000 1.015 55 L CA -0.520 53.871 54.840 -0.749 0.000 0.831 55 L CB 0.759 42.733 42.059 -0.143 0.000 1.217 55 L HN 0.762 nan 8.230 nan 0.000 0.420 56 D N 2.244 122.203 120.400 -0.735 0.000 2.382 56 D HA 0.003 4.643 4.640 0.000 0.000 0.259 56 D C 1.306 177.523 176.300 -0.138 0.000 1.224 56 D CA 0.615 54.407 54.000 -0.347 0.000 0.894 56 D CB 1.173 41.918 40.800 -0.091 0.000 1.127 56 D HN 0.723 nan 8.370 nan 0.000 0.487 57 T N 0.293 114.799 114.554 -0.081 0.000 3.072 57 T HA -0.064 4.287 4.350 0.000 0.000 0.266 57 T C 1.655 176.365 174.700 0.017 0.000 1.127 57 T CA 0.621 62.714 62.100 -0.012 0.000 1.107 57 T CB 0.007 68.881 68.868 0.009 0.000 0.910 57 T HN 0.193 nan 8.240 nan 0.000 0.513 58 V N 1.971 121.900 119.914 0.024 0.000 2.374 58 V HA 0.004 4.124 4.120 0.000 0.000 0.241 58 V C 3.004 179.120 176.094 0.036 0.000 1.034 58 V CA 1.604 63.924 62.300 0.034 0.000 1.037 58 V CB -0.257 31.593 31.823 0.044 0.000 0.682 58 V HN 0.715 nan 8.190 nan 0.000 0.463 59 S N -0.490 115.237 115.700 0.045 0.000 2.492 59 S HA 0.299 4.769 4.470 0.000 0.000 0.218 59 S C 1.688 176.329 174.600 0.067 0.000 1.016 59 S CA 0.833 59.067 58.200 0.057 0.000 0.916 59 S CB 0.842 64.091 63.200 0.082 0.000 0.791 59 S HN 1.181 nan 8.310 nan 0.000 0.513 60 G N 0.964 109.806 108.800 0.070 0.000 2.176 60 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 60 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 60 G C 0.118 175.183 174.900 0.275 0.000 0.979 60 G CA 0.104 45.290 45.100 0.143 0.000 0.641 60 G HN 0.620 nan 8.290 nan 0.000 0.530 61 S N -0.097 115.675 115.700 0.120 0.000 2.549 61 S HA 0.422 4.892 4.470 0.000 0.000 0.286 61 S C 0.184 174.638 174.600 -0.243 0.000 1.314 61 S CA 0.150 58.358 58.200 0.014 0.000 1.062 61 S CB 1.365 64.532 63.200 -0.055 0.000 0.865 61 S HN 0.882 nan 8.310 nan 0.000 0.498 62 L N 4.312 125.181 121.223 -0.591 0.000 2.307 62 L HA 0.529 4.869 4.340 0.000 0.000 0.284 62 L C -0.198 176.132 176.870 -0.901 0.000 1.023 62 L CA 0.223 54.502 54.840 -0.936 0.000 0.810 62 L CB 1.646 42.635 42.059 -1.783 0.000 1.231 62 L HN 0.532 nan 8.230 nan 0.000 0.423 63 T N 6.407 120.552 114.554 -0.681 0.000 2.792 63 T HA 0.595 4.945 4.350 0.000 0.000 0.280 63 T C -0.268 173.982 174.700 -0.750 0.000 0.990 63 T CA -0.135 61.533 62.100 -0.721 0.000 0.960 63 T CB 0.685 69.241 68.868 -0.519 0.000 0.939 63 T HN 0.406 nan 8.240 nan 0.000 0.439 64 I N 3.715 123.800 120.570 -0.808 0.000 2.378 64 I HA 0.423 4.593 4.170 0.000 0.000 0.291 64 I C -0.776 175.051 176.117 -0.484 0.000 0.992 64 I CA -0.929 60.072 61.300 -0.498 0.000 1.154 64 I CB 1.045 38.805 38.000 -0.400 0.000 1.315 64 I HN 0.566 nan 8.210 nan 0.000 0.448 65 Y N 3.354 123.623 120.300 -0.051 0.000 2.488 65 Y HA 0.274 4.824 4.550 -0.000 0.000 0.325 65 Y C 0.966 176.864 175.900 -0.003 0.000 1.204 65 Y CA -0.851 57.230 58.100 -0.031 0.000 1.229 65 Y CB 0.564 39.012 38.460 -0.020 0.000 1.274 65 Y HN 0.609 nan 8.280 nan 0.000 0.493 66 N N 0.748 119.568 118.700 0.200 0.000 2.688 66 N HA -0.207 4.533 4.740 0.000 0.000 0.258 66 N C -1.342 174.243 175.510 0.124 0.000 1.016 66 N CA 0.219 53.368 53.050 0.165 0.000 0.747 66 N CB -0.905 37.663 38.487 0.136 0.000 0.895 66 N HN 0.599 nan 8.380 nan 0.000 0.543 67 L N -0.201 121.070 121.223 0.079 0.000 2.514 67 L HA 0.116 4.456 4.340 0.000 0.000 0.280 67 L C 1.337 178.219 176.870 0.019 0.000 1.223 67 L CA 0.751 55.611 54.840 0.032 0.000 0.864 67 L CB 0.509 42.569 42.059 0.002 0.000 1.118 67 L HN 0.379 nan 8.230 nan 0.000 0.494 68 T N -0.377 114.187 114.554 0.015 0.000 2.906 68 T HA 0.267 4.617 4.350 0.000 0.000 0.295 68 T C 0.967 175.679 174.700 0.021 0.000 1.075 68 T CA -0.146 61.956 62.100 0.004 0.000 1.005 68 T CB 1.656 70.542 68.868 0.029 0.000 1.136 68 T HN 0.653 nan 8.240 nan 0.000 0.498 69 S N 1.779 117.489 115.700 0.018 0.000 2.387 69 S HA -0.163 4.307 4.470 0.000 0.000 0.230 69 S C 2.194 176.842 174.600 0.079 0.000 1.035 69 S CA 1.755 59.988 58.200 0.053 0.000 1.014 69 S CB -0.847 62.382 63.200 0.048 0.000 0.836 69 S HN 0.915 nan 8.310 nan 0.000 0.466 70 S N 2.202 117.938 115.700 0.061 0.000 2.442 70 S HA -0.129 4.341 4.470 0.000 0.000 0.236 70 S C 1.078 175.740 174.600 0.104 0.000 1.007 70 S CA 1.133 59.372 58.200 0.065 0.000 0.965 70 S CB -0.500 62.720 63.200 0.034 0.000 0.773 70 S HN 0.379 nan 8.310 nan 0.000 0.504 71 D N 1.637 122.115 120.400 0.130 0.000 2.348 71 D HA 0.013 4.653 4.640 0.000 0.000 0.216 71 D C 0.679 177.144 176.300 0.276 0.000 0.970 71 D CA 0.478 54.633 54.000 0.257 0.000 0.889 71 D CB -0.281 40.651 40.800 0.219 0.000 0.912 71 D HN 0.707 nan 8.370 nan 0.000 0.524 72 E N 1.172 121.477 120.200 0.176 0.000 2.351 72 E HA 0.132 4.482 4.350 0.000 0.000 0.266 72 E C -0.407 176.204 176.600 0.017 0.000 1.031 72 E CA 0.211 56.702 56.400 0.151 0.000 0.911 72 E CB 0.388 30.220 29.700 0.219 0.000 0.986 72 E HN -0.134 nan 8.360 nan 0.000 0.446 73 D N 2.478 122.702 120.400 -0.293 0.000 2.871 73 D HA 0.023 4.664 4.640 0.000 0.000 0.330 73 D C -1.602 173.960 176.300 -1.230 0.000 1.364 73 D CA -0.586 52.996 54.000 -0.697 0.000 0.759 73 D CB 0.791 41.349 40.800 -0.403 0.000 1.325 73 D HN 0.500 nan 8.370 nan 0.000 0.452 74 E N 0.480 120.089 120.200 -0.985 0.000 2.216 74 E HA 0.398 4.748 4.350 0.000 0.000 0.279 74 E C -1.110 175.281 176.600 -0.349 0.000 0.997 74 E CA -0.326 55.711 56.400 -0.605 0.000 0.817 74 E CB 0.816 30.343 29.700 -0.289 0.000 1.096 74 E HN 0.254 nan 8.360 nan 0.000 0.393 75 Y N 1.651 121.843 120.300 -0.179 0.000 2.446 75 Y HA 0.312 4.862 4.550 0.000 0.000 0.345 75 Y C -0.598 175.376 175.900 0.123 0.000 0.984 75 Y CA -0.889 57.217 58.100 0.010 0.000 1.058 75 Y CB 1.992 40.488 38.460 0.061 0.000 1.220 75 Y HN 0.426 nan 8.280 nan 0.000 0.455 76 E N 2.620 122.969 120.200 0.248 0.000 2.272 76 E HA 0.485 4.835 4.350 0.000 0.000 0.269 76 E C -1.148 175.324 176.600 -0.214 0.000 0.877 76 E CA -0.769 55.665 56.400 0.057 0.000 0.755 76 E CB 2.472 32.158 29.700 -0.022 0.000 1.192 76 E HN 0.461 nan 8.360 nan 0.000 0.422 77 M N 2.857 122.115 119.600 -0.570 0.000 2.336 77 M HA 0.378 4.859 4.480 0.000 0.000 0.342 77 M C -1.306 174.665 176.300 -0.549 0.000 1.128 77 M CA -0.378 54.270 55.300 -1.088 0.000 1.016 77 M CB 1.161 32.775 32.600 -1.643 0.000 1.665 77 M HN 0.713 nan 8.290 nan 0.000 0.445 78 E N 2.583 122.514 120.200 -0.449 0.000 2.317 78 E HA 0.650 5.000 4.350 0.000 0.000 0.270 78 E C -1.638 174.833 176.600 -0.214 0.000 0.885 78 E CA -0.960 55.284 56.400 -0.260 0.000 0.760 78 E CB 2.304 31.899 29.700 -0.176 0.000 1.227 78 E HN 0.494 nan 8.360 nan 0.000 0.434 79 S N 1.759 117.369 115.700 -0.151 0.000 2.540 79 S HA 0.386 4.856 4.470 0.000 0.000 0.275 79 S C -2.183 172.373 174.600 -0.073 0.000 1.123 79 S CA -1.493 56.645 58.200 -0.103 0.000 0.907 79 S CB 1.410 64.552 63.200 -0.098 0.000 1.081 79 S HN 0.447 nan 8.310 nan 0.000 0.476 80 P HA -0.074 nan 4.420 nan 0.000 0.216 80 P C 0.672 177.951 177.300 -0.035 0.000 1.154 80 P CA 1.087 64.164 63.100 -0.039 0.000 0.865 80 P CB 0.103 31.787 31.700 -0.027 0.000 0.789 81 N N -0.783 117.898 118.700 -0.032 0.000 2.322 81 N HA 0.114 4.854 4.740 0.000 0.000 0.216 81 N C -0.378 175.113 175.510 -0.032 0.000 1.144 81 N CA -0.033 53.001 53.050 -0.026 0.000 0.830 81 N CB -0.476 38.000 38.487 -0.018 0.000 1.034 81 N HN 0.116 nan 8.380 nan 0.000 0.484 82 I N 0.650 121.193 120.570 -0.045 0.000 2.354 82 I HA 0.114 4.284 4.170 0.000 0.000 0.286 82 I C 1.201 177.289 176.117 -0.050 0.000 1.007 82 I CA -0.292 60.977 61.300 -0.052 0.000 1.167 82 I CB 1.606 39.558 38.000 -0.079 0.000 1.320 82 I HN 0.016 nan 8.210 nan 0.000 0.458 83 T N 2.912 117.445 114.554 -0.036 0.000 2.588 83 T HA -0.095 4.255 4.350 0.000 0.000 0.261 83 T C 0.347 175.027 174.700 -0.033 0.000 1.069 83 T CA 0.740 62.822 62.100 -0.030 0.000 1.172 83 T CB -0.429 68.428 68.868 -0.018 0.000 0.863 83 T HN 0.639 nan 8.240 nan 0.000 0.408 84 D N 2.488 122.872 120.400 -0.027 0.000 2.344 84 D HA 0.354 4.994 4.640 0.000 0.000 0.244 84 D C 0.521 176.797 176.300 -0.040 0.000 1.134 84 D CA -0.527 53.460 54.000 -0.021 0.000 0.930 84 D CB -0.052 40.749 40.800 0.003 0.000 1.175 84 D HN 0.424 nan 8.370 nan 0.000 0.437 85 T N -1.854 112.685 114.554 -0.026 0.000 2.856 85 T HA 0.354 4.704 4.350 0.000 0.000 0.306 85 T C 0.262 174.945 174.700 -0.029 0.000 1.062 85 T CA -0.725 61.353 62.100 -0.038 0.000 1.083 85 T CB 0.247 69.106 68.868 -0.016 0.000 0.984 85 T HN 0.326 nan 8.240 nan 0.000 0.542 86 M N 2.545 122.100 119.600 -0.074 0.000 2.007 86 M HA 0.380 4.860 4.480 0.000 0.000 0.285 86 M C -0.822 175.494 176.300 0.027 0.000 0.893 86 M CA -0.451 54.785 55.300 -0.107 0.000 0.925 86 M CB 1.557 34.018 32.600 -0.231 0.000 1.568 86 M HN 0.738 nan 8.290 nan 0.000 0.414 87 K N 2.108 122.539 120.400 0.052 0.000 2.182 87 K HA 0.772 5.092 4.320 0.000 0.000 0.262 87 K C -1.405 175.112 176.600 -0.139 0.000 0.957 87 K CA -0.133 56.181 56.287 0.046 0.000 0.842 87 K CB 1.978 34.491 32.500 0.022 0.000 1.099 87 K HN 0.302 nan 8.250 nan 0.000 0.438 88 F N 2.465 122.402 119.950 -0.021 0.000 2.557 88 F HA 0.355 4.882 4.527 0.000 0.000 0.316 88 F C -0.892 174.778 175.800 -0.217 0.000 1.141 88 F CA -0.785 57.099 58.000 -0.193 0.000 0.922 88 F CB 1.113 39.670 39.000 -0.737 0.000 1.194 88 F HN 0.334 nan 8.300 nan 0.000 0.443 89 F N 5.340 125.246 119.950 -0.072 0.000 2.388 89 F HA 0.616 5.143 4.527 0.000 0.000 0.358 89 F C -1.106 174.483 175.800 -0.352 0.000 1.122 89 F CA -1.356 56.533 58.000 -0.186 0.000 1.056 89 F CB 0.973 39.853 39.000 -0.200 0.000 1.155 89 F HN 0.321 nan 8.300 nan 0.000 0.461 90 L N 7.806 128.898 121.223 -0.219 0.000 2.275 90 L HA 0.492 4.832 4.340 0.000 0.000 0.288 90 L C -1.858 174.926 176.870 -0.143 0.000 1.046 90 L CA -0.319 54.480 54.840 -0.068 0.000 0.805 90 L CB 0.496 42.629 42.059 0.122 0.000 1.193 90 L HN 0.486 nan 8.230 nan 0.000 0.426 91 Y N 3.840 124.289 120.300 0.248 0.000 2.377 91 Y HA 0.612 5.162 4.550 0.000 0.000 0.339 91 Y C -0.229 175.803 175.900 0.219 0.000 1.011 91 Y CA -0.874 57.398 58.100 0.286 0.000 1.093 91 Y CB 1.985 40.618 38.460 0.288 0.000 1.201 91 Y HN 0.275 nan 8.280 nan 0.000 0.455 92 V N 5.654 125.754 119.914 0.309 0.000 2.334 92 V HA 0.392 4.512 4.120 0.000 0.000 0.281 92 V C -0.589 175.605 176.094 0.166 0.000 1.016 92 V CA -0.618 61.796 62.300 0.190 0.000 0.832 92 V CB 0.797 32.690 31.823 0.116 0.000 0.999 92 V HN 0.508 nan 8.190 nan 0.000 0.439 93 L N 4.078 125.389 121.223 0.145 0.000 2.334 93 L HA 0.567 4.907 4.340 0.000 0.000 0.273 93 L C 0.212 177.103 176.870 0.036 0.000 1.013 93 L CA -0.242 54.660 54.840 0.104 0.000 0.816 93 L CB 1.726 43.860 42.059 0.125 0.000 1.278 93 L HN 0.728 nan 8.230 nan 0.000 0.431 94 E N 2.861 123.072 120.200 0.018 0.000 2.266 94 E HA 0.385 4.735 4.350 0.000 0.000 0.277 94 E C -0.793 175.817 176.600 0.016 0.000 1.018 94 E CA -0.643 55.752 56.400 -0.009 0.000 0.840 94 E CB 1.026 30.720 29.700 -0.011 0.000 1.082 94 E HN 0.509 nan 8.360 nan 0.000 0.395 95 M N 3.204 122.815 119.600 0.019 0.000 2.240 95 M HA 0.081 4.561 4.480 0.000 0.000 0.333 95 M C 0.130 176.448 176.300 0.029 0.000 1.110 95 M CA -0.573 54.744 55.300 0.028 0.000 1.173 95 M CB 1.127 33.748 32.600 0.035 0.000 1.458 95 M HN 0.516 nan 8.290 nan 0.000 0.458 96 V N 0.471 120.402 119.914 0.028 0.000 2.881 96 V HA 0.432 4.552 4.120 0.000 0.000 0.303 96 V C 0.308 176.423 176.094 0.034 0.000 1.070 96 V CA -0.753 61.565 62.300 0.030 0.000 1.074 96 V CB 0.882 32.722 31.823 0.028 0.000 1.012 96 V HN 0.966 nan 8.190 nan 0.000 0.482 97 S N 2.345 118.067 115.700 0.037 0.000 2.719 97 S HA 0.438 4.908 4.470 0.000 0.000 0.285 97 S C -0.080 174.543 174.600 0.040 0.000 1.137 97 S CA -0.776 57.446 58.200 0.038 0.000 1.012 97 S CB 0.853 64.076 63.200 0.039 0.000 1.134 97 S HN 0.995 nan 8.310 nan 0.000 0.544 98 K N 1.642 122.066 120.400 0.041 0.000 2.322 98 K HA 0.316 4.636 4.320 0.000 0.000 0.283 98 K C -2.608 174.024 176.600 0.053 0.000 1.042 98 K CA -1.819 54.494 56.287 0.044 0.000 0.958 98 K CB 0.074 32.599 32.500 0.041 0.000 0.984 98 K HN 0.319 nan 8.250 nan 0.000 0.473 99 P HA 0.048 nan 4.420 nan 0.000 0.269 99 P C -0.653 176.698 177.300 0.085 0.000 1.215 99 P CA 0.157 63.300 63.100 0.071 0.000 0.780 99 P CB 0.572 32.316 31.700 0.073 0.000 0.898 100 M N 2.007 121.670 119.600 0.105 0.000 2.364 100 M HA 0.436 4.917 4.480 0.000 0.000 0.334 100 M C -0.419 175.984 176.300 0.171 0.000 1.107 100 M CA -0.506 54.877 55.300 0.138 0.000 0.988 100 M CB 1.335 34.026 32.600 0.153 0.000 1.673 100 M HN 0.186 nan 8.290 nan 0.000 0.441 101 I N 3.927 124.607 120.570 0.184 0.000 2.433 101 I HA 0.493 4.663 4.170 0.000 0.000 0.292 101 I C -1.163 175.109 176.117 0.258 0.000 1.001 101 I CA -0.772 60.632 61.300 0.172 0.000 1.119 101 I CB 1.446 39.565 38.000 0.197 0.000 1.289 101 I HN 0.640 nan 8.210 nan 0.000 0.438 102 Y N 4.028 124.385 120.300 0.095 0.000 2.655 102 Y HA 0.827 5.377 4.550 0.000 0.000 0.336 102 Y C -1.472 174.515 175.900 0.146 0.000 1.154 102 Y CA -1.504 56.544 58.100 -0.087 0.000 1.055 102 Y CB 1.099 39.444 38.460 -0.192 0.000 1.295 102 Y HN 0.629 nan 8.280 nan 0.000 0.465 103 W N -0.185 121.271 121.300 0.260 0.000 3.025 103 W HA 0.749 5.409 4.660 0.000 0.000 0.343 103 W C -1.858 174.814 176.519 0.256 0.000 1.246 103 W CA -1.146 56.334 57.345 0.224 0.000 1.178 103 W CB 1.467 31.102 29.460 0.292 0.000 1.463 103 W HN 0.624 nan 8.180 nan 0.000 0.578 104 E N 0.442 120.949 120.200 0.512 0.000 2.182 104 E HA 0.392 4.742 4.350 0.000 0.000 0.258 104 E C -0.217 176.606 176.600 0.372 0.000 0.879 104 E CA -0.625 55.968 56.400 0.320 0.000 0.754 104 E CB 0.866 30.656 29.700 0.150 0.000 1.162 104 E HN 0.634 nan 8.360 nan 0.000 0.419 105 c N 2.498 121.371 118.600 0.454 0.000 2.429 105 c HA -0.142 4.428 4.570 0.000 0.000 0.277 105 c C 2.550 176.730 174.090 0.150 0.000 1.262 105 c CA 1.319 57.887 56.329 0.398 0.000 1.733 105 c CB -1.027 41.707 42.510 0.372 0.000 2.010 105 c HN 0.898 nan 8.230 nan 0.000 0.483 106 S N 3.301 119.060 115.700 0.098 0.000 2.365 106 S HA -0.239 4.231 4.470 0.000 0.000 0.225 106 S C 1.075 175.641 174.600 -0.056 0.000 1.039 106 S CA 2.223 60.438 58.200 0.025 0.000 1.033 106 S CB -0.870 62.346 63.200 0.027 0.000 0.887 106 S HN 0.810 nan 8.310 nan 0.000 0.447 107 N N 1.229 119.868 118.700 -0.103 0.000 2.273 107 N HA 0.543 5.283 4.740 0.000 0.000 0.231 107 N C 0.417 175.685 175.510 -0.404 0.000 1.134 107 N CA 0.305 53.240 53.050 -0.192 0.000 0.856 107 N CB 0.001 38.406 38.487 -0.138 0.000 1.068 107 N HN 0.695 nan 8.380 nan 0.000 0.510 108 A N -0.888 121.576 122.820 -0.593 0.000 2.550 108 A HA -0.193 4.127 4.320 0.000 0.000 0.298 108 A C -0.021 176.646 177.584 -1.529 0.000 1.485 108 A CA 1.106 52.187 52.037 -1.594 0.000 0.780 108 A CB -2.513 15.539 19.000 -1.580 0.000 1.045 108 A HN 0.400 nan 8.150 nan 0.000 0.423 109 T N 1.272 115.418 114.554 -0.680 0.000 2.779 109 T HA 0.547 4.897 4.350 0.000 0.000 0.280 109 T C -0.210 174.579 174.700 0.149 0.000 0.987 109 T CA -0.467 61.486 62.100 -0.245 0.000 0.966 109 T CB 1.408 70.196 68.868 -0.134 0.000 0.933 109 T HN 0.807 nan 8.240 nan 0.000 0.442 110 L N 3.824 125.192 121.223 0.242 0.000 2.307 110 L HA 0.712 5.052 4.340 0.000 0.000 0.284 110 L C -0.557 176.293 176.870 -0.033 0.000 1.023 110 L CA -0.087 54.881 54.840 0.214 0.000 0.810 110 L CB 1.070 43.144 42.059 0.025 0.000 1.231 110 L HN 0.586 nan 8.230 nan 0.000 0.423 111 T N 4.456 118.860 114.554 -0.249 0.000 2.863 111 T HA 0.450 4.800 4.350 0.000 0.000 0.285 111 T C -0.843 173.603 174.700 -0.423 0.000 1.009 111 T CA -0.362 61.485 62.100 -0.421 0.000 0.989 111 T CB 1.454 69.863 68.868 -0.764 0.000 1.004 111 T HN 0.794 nan 8.240 nan 0.000 0.455 112 c N 4.009 122.489 118.600 -0.200 0.000 2.507 112 c HA 0.878 5.449 4.570 0.000 0.000 0.319 112 c C -0.877 173.206 174.090 -0.012 0.000 1.208 112 c CA -0.335 55.950 56.329 -0.074 0.000 1.619 112 c CB 0.158 42.660 42.510 -0.014 0.000 2.230 112 c HN 1.110 nan 8.230 nan 0.000 0.492 113 E N 2.838 123.075 120.200 0.061 0.000 2.433 113 E HA 0.758 5.108 4.350 0.000 0.000 0.278 113 E C -2.000 174.650 176.600 0.083 0.000 0.976 113 E CA -0.809 55.643 56.400 0.086 0.000 0.793 113 E CB 1.989 31.778 29.700 0.148 0.000 1.311 113 E HN 0.621 nan 8.360 nan 0.000 0.460 114 V N 2.254 122.209 119.914 0.069 0.000 2.851 114 V HA 0.238 4.358 4.120 0.000 0.000 0.307 114 V C -0.516 175.609 176.094 0.052 0.000 1.129 114 V CA -0.673 61.663 62.300 0.059 0.000 0.932 114 V CB 1.785 33.638 31.823 0.050 0.000 1.024 114 V HN 0.865 nan 8.190 nan 0.000 0.426 115 L N 4.994 126.245 121.223 0.048 0.000 2.084 115 L HA 0.395 4.735 4.340 0.000 0.000 0.202 115 L C 1.073 177.966 176.870 0.038 0.000 1.074 115 L CA 1.578 56.442 54.840 0.041 0.000 0.757 115 L CB -0.095 41.986 42.059 0.038 0.000 0.918 115 L HN 0.801 nan 8.230 nan 0.000 0.444 116 E N -1.012 119.210 120.200 0.038 0.000 2.250 116 E HA 0.559 4.910 4.350 0.000 0.000 0.269 116 E C -0.508 176.112 176.600 0.033 0.000 1.018 116 E CA -0.224 56.197 56.400 0.036 0.000 0.873 116 E CB 1.083 30.805 29.700 0.038 0.000 1.134 116 E HN 0.325 nan 8.360 nan 0.000 0.403 117 G N 0.720 109.538 108.800 0.030 0.000 2.535 117 G HA2 -0.035 3.925 3.960 0.000 0.000 0.662 117 G HA3 -0.035 3.925 3.960 0.000 0.000 0.662 117 G C -0.816 174.101 174.900 0.028 0.000 1.417 117 G CA -1.037 44.079 45.100 0.027 0.000 0.866 117 G HN 0.349 nan 8.290 nan 0.000 0.647 118 T N 1.803 116.375 114.554 0.030 0.000 2.829 118 T HA 0.546 4.896 4.350 0.000 0.000 0.282 118 T C -0.014 174.701 174.700 0.025 0.000 0.990 118 T CA 0.276 62.397 62.100 0.036 0.000 1.028 118 T CB 1.249 70.151 68.868 0.056 0.000 0.951 118 T HN 0.836 nan 8.240 nan 0.000 0.460 119 D N 1.225 121.636 120.400 0.019 0.000 2.740 119 D HA -0.128 4.512 4.640 0.000 0.000 0.231 119 D C -0.089 176.205 176.300 -0.011 0.000 1.194 119 D CA 0.455 54.454 54.000 -0.002 0.000 0.673 119 D CB -1.354 39.434 40.800 -0.020 0.000 0.995 119 D HN 0.249 nan 8.370 nan 0.000 0.411 120 V N 0.252 120.167 119.914 0.001 0.000 2.686 120 V HA 0.302 4.422 4.120 0.000 0.000 0.295 120 V C 0.771 176.866 176.094 0.001 0.000 1.057 120 V CA -0.212 62.090 62.300 0.003 0.000 1.012 120 V CB 2.026 33.858 31.823 0.015 0.000 1.006 120 V HN 0.205 nan 8.190 nan 0.000 0.477 121 E N 2.986 123.186 120.200 0.001 0.000 2.234 121 E HA 0.570 4.920 4.350 0.000 0.000 0.266 121 E C -1.604 175.007 176.600 0.018 0.000 0.877 121 E CA -0.668 55.735 56.400 0.005 0.000 0.758 121 E CB 1.693 31.390 29.700 -0.005 0.000 1.170 121 E HN 0.584 nan 8.360 nan 0.000 0.415 122 L N 4.000 125.237 121.223 0.023 0.000 2.309 122 L HA 0.510 4.850 4.340 0.000 0.000 0.282 122 L C -0.381 176.509 176.870 0.033 0.000 1.036 122 L CA -0.644 54.216 54.840 0.033 0.000 0.806 122 L CB 1.394 43.470 42.059 0.029 0.000 1.220 122 L HN 0.425 nan 8.230 nan 0.000 0.429 123 K N 3.738 124.167 120.400 0.048 0.000 2.345 123 K HA 0.575 4.895 4.320 0.000 0.000 0.255 123 K C -1.407 175.169 176.600 -0.040 0.000 0.934 123 K CA -0.784 55.506 56.287 0.005 0.000 0.801 123 K CB 2.783 35.272 32.500 -0.018 0.000 1.137 123 K HN 0.214 nan 8.250 nan 0.000 0.424 124 L N 3.389 124.511 121.223 -0.169 0.000 2.329 124 L HA 0.515 4.855 4.340 0.000 0.000 0.279 124 L C -1.686 174.995 176.870 -0.314 0.000 1.014 124 L CA -0.322 54.440 54.840 -0.130 0.000 0.814 124 L CB 0.753 42.732 42.059 -0.134 0.000 1.257 124 L HN 0.492 nan 8.230 nan 0.000 0.424 125 Y N 2.511 122.868 120.300 0.095 0.000 2.512 125 Y HA 0.627 5.177 4.550 0.000 0.000 0.348 125 Y C -0.531 175.371 175.900 0.003 0.000 0.990 125 Y CA -0.744 57.390 58.100 0.057 0.000 1.033 125 Y CB 1.845 40.326 38.460 0.036 0.000 1.259 125 Y HN 0.561 nan 8.280 nan 0.000 0.461 126 Q N 1.746 121.576 119.800 0.050 0.000 2.294 126 Q HA 0.549 4.889 4.340 0.000 0.000 0.264 126 Q C 0.210 176.126 176.000 -0.141 0.000 0.992 126 Q CA 0.132 55.793 55.803 -0.238 0.000 0.747 126 Q CB 1.505 29.972 28.738 -0.453 0.000 1.262 126 Q HN 1.011 nan 8.270 nan 0.000 0.452 127 G N 3.762 112.473 108.800 -0.148 0.000 2.527 127 G HA2 -0.380 3.580 3.960 0.000 0.000 0.268 127 G HA3 -0.380 3.580 3.960 0.000 0.000 0.268 127 G C 0.008 174.890 174.900 -0.029 0.000 1.175 127 G CA 0.304 45.348 45.100 -0.094 0.000 0.962 127 G HN 0.769 nan 8.290 nan 0.000 0.560 128 K N 0.936 121.330 120.400 -0.010 0.000 2.577 128 K HA 0.444 4.764 4.320 0.000 0.000 0.210 128 K C 0.346 176.997 176.600 0.084 0.000 1.048 128 K CA 0.570 56.869 56.287 0.020 0.000 1.188 128 K CB 0.476 32.975 32.500 -0.001 0.000 0.910 128 K HN 0.591 nan 8.250 nan 0.000 0.483 129 E N 1.317 121.582 120.200 0.109 0.000 2.176 129 E HA 0.060 4.410 4.350 0.000 0.000 0.267 129 E C -1.431 175.288 176.600 0.198 0.000 0.893 129 E CA -0.994 55.481 56.400 0.125 0.000 0.761 129 E CB 0.836 30.562 29.700 0.045 0.000 1.133 129 E HN 0.325 nan 8.360 nan 0.000 0.409 130 H N 5.563 124.668 119.070 0.058 0.000 2.846 130 H HA 0.163 4.719 4.556 0.000 0.000 0.278 130 H C 0.241 175.448 175.328 -0.201 0.000 1.117 130 H CA -0.039 55.888 56.048 -0.201 0.000 1.406 130 H CB 0.314 29.992 29.762 -0.140 0.000 1.445 130 H HN 0.645 nan 8.280 nan 0.000 0.469 131 L N 4.340 125.332 121.223 -0.385 0.000 2.127 131 L HA 0.144 4.484 4.340 0.000 0.000 0.203 131 L C 0.884 177.484 176.870 -0.450 0.000 1.080 131 L CA 0.726 55.344 54.840 -0.371 0.000 0.768 131 L CB -0.072 41.730 42.059 -0.428 0.000 0.924 131 L HN 0.606 nan 8.230 nan 0.000 0.444 132 R N -2.099 118.066 120.500 -0.558 0.000 2.728 132 R HA 0.534 4.874 4.340 0.000 0.000 0.274 132 R C -1.533 174.673 176.300 -0.157 0.000 1.032 132 R CA -0.707 55.170 56.100 -0.371 0.000 0.866 132 R CB 1.258 31.478 30.300 -0.134 0.000 1.263 132 R HN -0.258 nan 8.270 nan 0.000 0.475 133 S N 0.507 116.180 115.700 -0.045 0.000 2.541 133 S HA 0.732 5.202 4.470 0.000 0.000 0.280 133 S C -1.774 172.834 174.600 0.013 0.000 1.112 133 S CA -0.761 57.469 58.200 0.051 0.000 0.925 133 S CB 1.769 65.040 63.200 0.119 0.000 1.067 133 S HN 0.496 nan 8.310 nan 0.000 0.479 134 L N 2.319 123.550 121.223 0.014 0.000 2.493 134 L HA 0.565 4.905 4.340 0.000 0.000 0.265 134 L C -0.489 176.386 176.870 0.008 0.000 0.954 134 L CA -0.418 54.427 54.840 0.008 0.000 0.844 134 L CB 1.806 43.870 42.059 0.007 0.000 1.302 134 L HN 0.692 nan 8.230 nan 0.000 0.405 135 R N 3.613 124.115 120.500 0.004 0.000 3.710 135 R HA 0.419 4.759 4.340 0.000 0.000 0.201 135 R C -0.735 175.568 176.300 0.005 0.000 1.641 135 R CA 0.348 56.448 56.100 0.001 0.000 1.390 135 R CB -0.173 30.123 30.300 -0.007 0.000 1.341 135 R HN 0.712 nan 8.270 nan 0.000 0.728 136 Q N 0.500 120.306 119.800 0.010 0.000 2.590 136 Q HA 0.194 4.534 4.340 0.000 0.000 0.295 136 Q C -0.477 175.535 176.000 0.020 0.000 0.973 136 Q CA -0.948 54.864 55.803 0.015 0.000 0.768 136 Q CB 1.837 30.584 28.738 0.015 0.000 1.479 136 Q HN 0.228 nan 8.270 nan 0.000 0.419 137 K N -0.005 120.410 120.400 0.026 0.000 2.387 137 K HA 0.166 4.487 4.320 0.000 0.000 0.198 137 K C -0.064 176.560 176.600 0.041 0.000 1.022 137 K CA 0.318 56.625 56.287 0.033 0.000 1.128 137 K CB 0.859 33.380 32.500 0.035 0.000 0.853 137 K HN 0.370 nan 8.250 nan 0.000 0.523 138 T N 0.368 114.942 114.554 0.034 0.000 2.933 138 T HA 0.560 4.910 4.350 0.000 0.000 0.305 138 T C -1.861 172.849 174.700 0.016 0.000 1.092 138 T CA -0.639 61.482 62.100 0.034 0.000 1.008 138 T CB 1.232 70.130 68.868 0.051 0.000 1.102 138 T HN 0.093 nan 8.240 nan 0.000 0.469 139 M N 3.288 122.888 119.600 -0.001 0.000 2.322 139 M HA 0.611 5.091 4.480 0.000 0.000 0.285 139 M C -1.614 174.675 176.300 -0.019 0.000 1.119 139 M CA -0.293 55.006 55.300 -0.002 0.000 0.953 139 M CB 1.954 34.556 32.600 0.003 0.000 1.701 139 M HN 0.580 nan 8.290 nan 0.000 0.479 140 S N 2.615 118.315 115.700 -0.001 0.000 2.607 140 S HA 0.789 5.259 4.470 0.000 0.000 0.303 140 S C -1.923 172.729 174.600 0.086 0.000 1.086 140 S CA -0.486 57.715 58.200 0.001 0.000 0.995 140 S CB 1.850 65.035 63.200 -0.025 0.000 1.084 140 S HN 0.655 nan 8.310 nan 0.000 0.507 141 Y N 0.926 121.181 120.300 -0.075 0.000 2.442 141 Y HA 0.316 4.867 4.550 0.000 0.000 0.330 141 Y C -1.160 174.713 175.900 -0.045 0.000 1.100 141 Y CA -0.498 57.570 58.100 -0.052 0.000 1.034 141 Y CB 1.112 39.545 38.460 -0.045 0.000 1.285 141 Y HN 0.524 nan 8.280 nan 0.000 0.440 142 Q N 6.057 125.442 119.800 -0.691 0.000 2.337 142 Q HA 0.151 4.491 4.340 0.000 0.000 0.255 142 Q C -1.119 174.383 176.000 -0.829 0.000 0.997 142 Q CA -0.558 54.865 55.803 -0.632 0.000 0.925 142 Q CB 0.752 29.209 28.738 -0.469 0.000 1.212 142 Q HN 0.677 nan 8.270 nan 0.000 0.436 143 W N 2.906 124.005 121.300 -0.336 0.000 2.237 143 W HA 0.293 4.953 4.660 0.000 0.000 0.335 143 W C 0.874 177.392 176.519 -0.001 0.000 1.230 143 W CA -0.108 57.240 57.345 0.004 0.000 1.253 143 W CB 0.295 29.980 29.460 0.375 0.000 1.129 143 W HN 0.533 nan 8.180 nan 0.000 0.590 144 T N -1.513 113.274 114.554 0.389 0.000 3.023 144 T HA 0.200 4.550 4.350 0.000 0.000 0.249 144 T C 0.022 174.905 174.700 0.305 0.000 1.050 144 T CA 0.509 62.746 62.100 0.228 0.000 1.088 144 T CB -0.553 68.406 68.868 0.150 0.000 0.946 144 T HN 0.719 nan 8.240 nan 0.000 0.480 145 N N -0.436 118.490 118.700 0.378 0.000 2.708 145 N HA 0.466 5.206 4.740 0.000 0.000 0.257 145 N C -1.083 174.471 175.510 0.072 0.000 1.373 145 N CA -1.129 52.049 53.050 0.214 0.000 0.843 145 N CB 0.961 39.506 38.487 0.097 0.000 1.503 145 N HN 0.040 nan 8.380 nan 0.000 0.504 146 L N 0.628 121.809 121.223 -0.069 0.000 3.255 146 L HA 0.414 4.754 4.340 0.000 0.000 0.293 146 L C 1.172 177.915 176.870 -0.211 0.000 1.302 146 L CA -0.353 54.339 54.840 -0.246 0.000 0.977 146 L CB 0.127 41.998 42.059 -0.312 0.000 1.390 146 L HN 0.577 nan 8.230 nan 0.000 0.588 147 R N 0.699 121.099 120.500 -0.166 0.000 2.235 147 R HA 0.199 4.539 4.340 0.000 0.000 0.213 147 R C 0.632 176.826 176.300 -0.177 0.000 1.059 147 R CA 0.594 56.612 56.100 -0.137 0.000 0.997 147 R CB 0.257 30.503 30.300 -0.091 0.000 0.884 147 R HN 0.353 nan 8.270 nan 0.000 0.462 148 A N 1.073 123.730 122.820 -0.273 0.000 2.587 148 A HA 0.548 4.868 4.320 0.000 0.000 0.293 148 A C -2.635 174.693 177.584 -0.426 0.000 1.087 148 A CA -1.709 50.158 52.037 -0.283 0.000 0.692 148 A CB 1.565 20.420 19.000 -0.242 0.000 1.291 148 A HN -0.178 nan 8.150 nan 0.000 0.407 149 P HA 0.456 nan 4.420 nan 0.000 0.273 149 P C -0.966 176.109 177.300 -0.375 0.000 1.250 149 P CA 0.048 62.979 63.100 -0.282 0.000 0.793 149 P CB 0.285 31.911 31.700 -0.123 0.000 1.011 150 F N -0.024 119.874 119.950 -0.088 0.000 2.422 150 F HA 0.468 4.995 4.527 0.000 0.000 0.333 150 F C 1.175 176.984 175.800 0.015 0.000 1.095 150 F CA -0.194 57.782 58.000 -0.040 0.000 1.038 150 F CB 1.613 40.581 39.000 -0.053 0.000 1.156 150 F HN 0.127 nan 8.300 nan 0.000 0.483 151 K N 2.731 123.284 120.400 0.255 0.000 2.345 151 K HA 0.614 4.934 4.320 0.000 0.000 0.255 151 K C -1.752 175.020 176.600 0.286 0.000 0.934 151 K CA -0.516 55.893 56.287 0.203 0.000 0.801 151 K CB 1.616 34.181 32.500 0.108 0.000 1.137 151 K HN 0.790 nan 8.250 nan 0.000 0.424 152 c N 4.695 123.417 118.600 0.204 0.000 2.345 152 c HA 0.547 5.117 4.570 0.000 0.000 0.323 152 c C -1.075 173.110 174.090 0.158 0.000 1.276 152 c CA -0.626 55.812 56.329 0.181 0.000 1.543 152 c CB 0.393 42.972 42.510 0.116 0.000 2.211 152 c HN 0.988 nan 8.230 nan 0.000 0.493 153 K N 4.433 124.944 120.400 0.185 0.000 2.292 153 K HA 0.746 5.066 4.320 0.000 0.000 0.257 153 K C -0.772 175.883 176.600 0.092 0.000 0.940 153 K CA -0.234 56.132 56.287 0.133 0.000 0.811 153 K CB 1.592 34.196 32.500 0.173 0.000 1.120 153 K HN 0.830 nan 8.250 nan 0.000 0.428 154 A N 3.594 126.451 122.820 0.062 0.000 2.288 154 A HA 0.570 4.890 4.320 0.000 0.000 0.320 154 A C -1.252 176.351 177.584 0.031 0.000 1.217 154 A CA -0.661 51.403 52.037 0.045 0.000 0.840 154 A CB 1.307 20.333 19.000 0.042 0.000 1.179 154 A HN 0.510 nan 8.150 nan 0.000 0.504 155 V N 3.648 123.574 119.914 0.020 0.000 2.971 155 V HA 0.804 4.924 4.120 0.000 0.000 0.309 155 V C -1.580 174.506 176.094 -0.014 0.000 1.130 155 V CA -0.607 61.695 62.300 0.003 0.000 0.964 155 V CB 2.334 34.157 31.823 0.000 0.000 1.029 155 V HN 1.297 nan 8.190 nan 0.000 0.427 156 N N 4.249 122.934 118.700 -0.025 0.000 2.972 156 N HA 0.498 5.239 4.740 0.000 0.000 0.262 156 N C 0.406 175.867 175.510 -0.080 0.000 1.478 156 N CA -0.918 52.103 53.050 -0.049 0.000 0.841 156 N CB 0.815 39.288 38.487 -0.024 0.000 1.512 156 N HN 0.387 nan 8.380 nan 0.000 0.548 157 R N -0.581 119.832 120.500 -0.145 0.000 2.170 157 R HA -0.046 4.294 4.340 0.000 0.000 0.242 157 R C 1.203 177.450 176.300 -0.087 0.000 1.145 157 R CA 1.780 57.739 56.100 -0.234 0.000 0.984 157 R CB -0.882 29.098 30.300 -0.534 0.000 0.869 157 R HN 0.637 nan 8.270 nan 0.000 0.455 158 V N -2.773 117.135 119.914 -0.010 0.000 3.528 158 V HA 0.271 4.391 4.120 0.000 0.000 0.294 158 V C 0.307 176.417 176.094 0.027 0.000 1.404 158 V CA 0.230 62.552 62.300 0.038 0.000 1.065 158 V CB 0.107 31.976 31.823 0.077 0.000 0.904 158 V HN 0.233 nan 8.190 nan 0.000 0.435 159 S N 0.078 115.784 115.700 0.010 0.000 2.636 159 S HA 0.704 5.174 4.470 0.000 0.000 0.266 159 S C -1.279 173.325 174.600 0.007 0.000 1.147 159 S CA -0.200 58.009 58.200 0.014 0.000 0.815 159 S CB 1.950 65.164 63.200 0.023 0.000 1.119 159 S HN 1.147 nan 8.310 nan 0.000 0.470 160 Q N -0.180 119.627 119.800 0.011 0.000 2.503 160 Q HA 0.727 5.067 4.340 0.000 0.000 0.268 160 Q C -2.161 173.848 176.000 0.015 0.000 0.982 160 Q CA -0.823 54.987 55.803 0.011 0.000 0.907 160 Q CB 1.712 30.452 28.738 0.003 0.000 1.467 160 Q HN 0.635 nan 8.270 nan 0.000 0.394 161 E N 1.226 121.439 120.200 0.022 0.000 2.366 161 E HA 0.608 4.958 4.350 0.000 0.000 0.278 161 E C -1.356 175.263 176.600 0.032 0.000 0.923 161 E CA -0.495 55.919 56.400 0.024 0.000 0.761 161 E CB 2.360 32.078 29.700 0.030 0.000 1.231 161 E HN 0.830 nan 8.360 nan 0.000 0.443 162 S N 0.532 116.250 115.700 0.030 0.000 2.661 162 S HA 0.760 5.230 4.470 0.000 0.000 0.285 162 S C -0.708 173.920 174.600 0.047 0.000 1.138 162 S CA -0.844 57.382 58.200 0.042 0.000 0.855 162 S CB 2.865 66.080 63.200 0.025 0.000 1.136 162 S HN 0.378 nan 8.310 nan 0.000 0.484 163 E N 0.222 120.462 120.200 0.065 0.000 2.340 163 E HA 0.667 5.017 4.350 0.000 0.000 0.273 163 E C -1.588 175.064 176.600 0.086 0.000 0.891 163 E CA -0.568 55.876 56.400 0.073 0.000 0.757 163 E CB 2.073 31.826 29.700 0.088 0.000 1.231 163 E HN 0.811 nan 8.360 nan 0.000 0.439 164 M N 2.761 122.409 119.600 0.079 0.000 2.326 164 M HA 0.526 5.006 4.480 0.000 0.000 0.306 164 M C -1.571 174.790 176.300 0.102 0.000 1.054 164 M CA -0.419 54.931 55.300 0.083 0.000 0.922 164 M CB 1.527 34.151 32.600 0.039 0.000 1.632 164 M HN 0.386 nan 8.290 nan 0.000 0.436 165 E N 3.180 123.460 120.200 0.133 0.000 2.356 165 E HA 0.432 4.782 4.350 0.000 0.000 0.275 165 E C -1.511 175.138 176.600 0.081 0.000 0.904 165 E CA -0.646 55.844 56.400 0.150 0.000 0.757 165 E CB 2.681 32.545 29.700 0.273 0.000 1.232 165 E HN 0.508 nan 8.360 nan 0.000 0.442 166 V N 1.944 121.868 119.914 0.015 0.000 2.407 166 V HA 0.199 4.319 4.120 0.000 0.000 0.278 166 V C 0.273 176.179 176.094 -0.313 0.000 1.037 166 V CA -0.779 61.453 62.300 -0.115 0.000 0.900 166 V CB 1.513 33.283 31.823 -0.087 0.000 0.983 166 V HN 0.408 nan 8.190 nan 0.000 0.459 167 V N 4.551 124.122 119.914 -0.573 0.000 2.508 167 V HA 0.158 4.278 4.120 0.000 0.000 0.281 167 V C 0.421 176.050 176.094 -0.776 0.000 1.041 167 V CA -0.214 61.328 62.300 -1.262 0.000 1.016 167 V CB 1.166 32.171 31.823 -1.363 0.000 0.984 167 V HN 0.955 nan 8.190 nan 0.000 0.478 168 N N 4.241 122.578 118.700 -0.606 0.000 2.707 168 N HA 0.392 5.132 4.740 0.000 0.000 0.235 168 N C -1.095 174.440 175.510 0.041 0.000 1.028 168 N CA -0.170 52.824 53.050 -0.094 0.000 0.906 168 N CB 0.623 39.206 38.487 0.159 0.000 1.131 168 N HN 0.641 nan 8.380 nan 0.000 0.509 169 c N 2.923 121.510 118.600 -0.023 0.000 2.712 169 c HA 0.623 5.193 4.570 0.000 0.000 0.308 169 c C -2.046 172.096 174.090 0.087 0.000 1.201 169 c CA -1.086 55.305 56.329 0.104 0.000 1.554 169 c CB 1.398 44.008 42.510 0.168 0.000 2.117 169 c HN 0.636 nan 8.230 nan 0.000 0.480 170 P HA 0.233 nan 4.420 nan 0.000 0.268 170 P C -0.065 177.282 177.300 0.078 0.000 1.205 170 P CA 0.160 63.308 63.100 0.081 0.000 0.771 170 P CB 0.496 32.245 31.700 0.082 0.000 0.858 171 E N 0.000 120.234 120.200 0.056 0.000 2.725 171 E HA 0.000 4.350 4.350 0.000 0.000 0.291 171 E CA 0.000 56.432 56.400 0.054 0.000 0.976 171 E CB 0.000 29.721 29.700 0.035 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440