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 1gx9_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVTQTMKGLD IQKVAGTWYS LAMAASDISL LDAQSAPLRV YVEELKPTPE DATA SEQUENCE GDLEILLQKW ENGEcAQKKI IAEKTKIPAV FKIDALNENK VLVLDTDYKK DATA SEQUENCE YLLFcMENSA EPEQSLAcQC LVRTPEVDDE ALEKFDKALK ALPMHIRLSF DATA SEQUENCE NPTQLEEQcH I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.115 176.117 -0.004 0.000 1.063 2 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 2 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 3 V N 3.286 123.200 119.914 0.000 0.000 2.405 3 V HA 0.303 4.423 4.120 -0.000 0.000 0.264 3 V C 1.402 177.502 176.094 0.009 0.000 1.048 3 V CA 0.722 63.025 62.300 0.005 0.000 0.966 3 V CB 0.316 32.147 31.823 0.014 0.000 1.015 3 V HN 0.554 nan 8.190 nan 0.000 0.477 4 T N 1.119 115.677 114.554 0.007 0.000 3.145 4 T HA 0.204 4.554 4.350 -0.000 0.000 0.255 4 T C 0.354 175.062 174.700 0.014 0.000 1.039 4 T CA -0.121 61.984 62.100 0.008 0.000 0.928 4 T CB 0.126 68.995 68.868 0.002 0.000 1.029 4 T HN 0.513 nan 8.240 nan 0.000 0.554 5 Q N 2.265 122.078 119.800 0.022 0.000 2.325 5 Q HA 0.460 4.800 4.340 -0.000 0.000 0.270 5 Q C -1.145 174.880 176.000 0.041 0.000 1.020 5 Q CA -0.238 55.584 55.803 0.031 0.000 0.785 5 Q CB 2.215 30.976 28.738 0.038 0.000 1.259 5 Q HN 0.639 nan 8.270 nan 0.000 0.452 6 T N 0.296 114.872 114.554 0.037 0.000 2.900 6 T HA 0.654 5.004 4.350 -0.000 0.000 0.295 6 T C -0.066 174.656 174.700 0.037 0.000 1.044 6 T CA -0.972 61.154 62.100 0.042 0.000 0.995 6 T CB 1.232 70.119 68.868 0.032 0.000 1.072 6 T HN 0.631 nan 8.240 nan 0.000 0.473 7 M N 1.243 120.865 119.600 0.038 0.000 2.233 7 M HA 0.620 5.100 4.480 -0.000 0.000 0.355 7 M C -0.531 175.788 176.300 0.031 0.000 1.191 7 M CA -0.399 54.917 55.300 0.027 0.000 1.101 7 M CB 0.766 33.368 32.600 0.004 0.000 1.592 7 M HN 0.422 nan 8.290 nan 0.000 0.461 8 K N 2.520 122.938 120.400 0.030 0.000 2.185 8 K HA 0.515 4.835 4.320 -0.000 0.000 0.271 8 K C 0.684 177.312 176.600 0.046 0.000 1.013 8 K CA 0.512 56.818 56.287 0.032 0.000 0.943 8 K CB 0.883 33.399 32.500 0.027 0.000 0.998 8 K HN 1.051 nan 8.250 nan 0.000 0.468 9 G N 2.262 111.090 108.800 0.047 0.000 2.350 9 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.298 9 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.298 9 G C -0.327 174.634 174.900 0.102 0.000 1.037 9 G CA 0.047 45.183 45.100 0.061 0.000 1.074 9 G HN 0.452 nan 8.290 nan 0.000 0.511 10 L N -0.153 121.136 121.223 0.110 0.000 2.439 10 L HA 0.681 5.021 4.340 -0.000 0.000 0.269 10 L C 0.048 177.018 176.870 0.167 0.000 1.179 10 L CA -0.354 54.594 54.840 0.180 0.000 0.828 10 L CB 1.249 43.401 42.059 0.155 0.000 1.106 10 L HN 0.136 nan 8.230 nan 0.000 0.467 11 D N 3.954 124.477 120.400 0.206 0.000 2.458 11 D HA 0.105 4.745 4.640 -0.000 0.000 0.258 11 D C 1.012 177.336 176.300 0.041 0.000 1.134 11 D CA -0.326 53.689 54.000 0.024 0.000 0.915 11 D CB 0.644 41.340 40.800 -0.173 0.000 1.028 11 D HN 0.578 nan 8.370 nan 0.000 0.508 12 I N 2.595 123.236 120.570 0.120 0.000 2.315 12 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 12 I C 1.899 178.053 176.117 0.061 0.000 1.125 12 I CA 1.574 62.957 61.300 0.138 0.000 1.392 12 I CB -0.088 38.051 38.000 0.232 0.000 1.065 12 I HN 0.343 nan 8.210 nan 0.000 0.424 13 Q N 0.251 120.063 119.800 0.019 0.000 2.226 13 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 13 Q C 2.184 178.167 176.000 -0.029 0.000 0.975 13 Q CA 1.428 57.228 55.803 -0.004 0.000 0.866 13 Q CB -0.185 28.543 28.738 -0.017 0.000 0.915 13 Q HN 0.418 nan 8.270 nan 0.000 0.440 14 K N -0.665 119.675 120.400 -0.101 0.000 2.283 14 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 14 K C 1.149 177.787 176.600 0.063 0.000 1.048 14 K CA 1.043 57.218 56.287 -0.186 0.000 0.948 14 K CB 0.178 32.226 32.500 -0.753 0.000 0.742 14 K HN 0.243 nan 8.250 nan 0.000 0.458 15 V N -1.617 118.408 119.914 0.184 0.000 3.415 15 V HA 0.337 4.457 4.120 -0.000 0.000 0.325 15 V C 0.270 176.555 176.094 0.317 0.000 1.313 15 V CA -0.458 62.039 62.300 0.330 0.000 1.228 15 V CB -0.536 31.377 31.823 0.151 0.000 1.131 15 V HN 0.048 nan 8.190 nan 0.000 0.433 16 A N 0.278 123.201 122.820 0.172 0.000 2.340 16 A HA 0.839 5.159 4.320 -0.000 0.000 0.268 16 A C 0.885 178.526 177.584 0.094 0.000 1.100 16 A CA 0.634 52.744 52.037 0.122 0.000 0.803 16 A CB 0.138 19.165 19.000 0.045 0.000 1.043 16 A HN 1.989 nan 8.150 nan 0.000 0.488 17 G N -0.157 108.679 108.800 0.061 0.000 2.280 17 G HA2 0.393 4.353 3.960 -0.000 0.000 0.277 17 G HA3 0.393 4.353 3.960 -0.000 0.000 0.277 17 G C -0.065 174.760 174.900 -0.125 0.000 1.288 17 G CA 0.052 45.110 45.100 -0.069 0.000 1.075 17 G HN 1.935 nan 8.290 nan 0.000 0.480 18 T N -2.039 112.333 114.554 -0.303 0.000 2.897 18 T HA 0.620 4.970 4.350 -0.000 0.000 0.294 18 T C -0.698 173.654 174.700 -0.580 0.000 1.004 18 T CA 0.080 61.989 62.100 -0.317 0.000 1.106 18 T CB 1.264 69.972 68.868 -0.267 0.000 0.949 18 T HN 0.799 nan 8.240 nan 0.000 0.520 19 W N 0.861 122.059 121.300 -0.169 0.000 3.127 19 W HA 0.534 5.194 4.660 0.000 0.000 0.330 19 W C -1.576 174.827 176.519 -0.193 0.000 1.187 19 W CA -1.257 56.026 57.345 -0.103 0.000 1.198 19 W CB 1.858 31.270 29.460 -0.079 0.000 1.408 19 W HN 0.633 nan 8.180 nan 0.000 0.529 20 Y N 1.433 121.924 120.300 0.319 0.000 2.334 20 Y HA 0.307 4.857 4.550 -0.000 0.000 0.336 20 Y C 0.520 176.576 175.900 0.259 0.000 0.960 20 Y CA -0.733 57.505 58.100 0.230 0.000 1.164 20 Y CB 1.760 40.295 38.460 0.126 0.000 1.155 20 Y HN 0.151 nan 8.280 nan 0.000 0.478 21 S N 5.085 121.035 115.700 0.416 0.000 3.455 21 S HA 0.034 4.504 4.470 -0.000 0.000 0.288 21 S C 1.555 176.416 174.600 0.435 0.000 1.231 21 S CA -0.169 58.258 58.200 0.378 0.000 1.031 21 S CB -0.213 63.203 63.200 0.360 0.000 1.570 21 S HN 0.757 nan 8.310 nan 0.000 0.519 22 L N 1.570 122.983 121.223 0.316 0.000 2.079 22 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 22 L C 0.917 177.984 176.870 0.329 0.000 1.081 22 L CA 1.170 56.172 54.840 0.270 0.000 0.752 22 L CB -0.199 41.943 42.059 0.138 0.000 0.896 22 L HN 0.666 nan 8.230 nan 0.000 0.433 23 A N -1.081 121.875 122.820 0.227 0.000 2.610 23 A HA 0.670 4.990 4.320 -0.000 0.000 0.291 23 A C -0.992 176.722 177.584 0.216 0.000 1.086 23 A CA -0.615 51.548 52.037 0.211 0.000 0.677 23 A CB 1.646 20.722 19.000 0.126 0.000 1.278 23 A HN 0.147 nan 8.150 nan 0.000 0.414 24 M N -0.423 119.374 119.600 0.328 0.000 2.569 24 M HA 0.894 5.374 4.480 -0.000 0.000 0.279 24 M C -0.661 175.837 176.300 0.330 0.000 1.253 24 M CA -0.730 54.783 55.300 0.355 0.000 0.867 24 M CB 2.172 34.938 32.600 0.277 0.000 1.727 24 M HN 1.738 nan 8.290 nan 0.000 0.467 25 A N 0.961 123.949 122.820 0.281 0.000 2.520 25 A HA 1.007 5.327 4.320 -0.000 0.000 0.298 25 A C -1.522 176.099 177.584 0.061 0.000 1.051 25 A CA -0.301 51.805 52.037 0.115 0.000 0.690 25 A CB 1.801 20.796 19.000 -0.009 0.000 1.281 25 A HN 1.398 nan 8.150 nan 0.000 0.402 26 A N 0.222 123.059 122.820 0.029 0.000 2.479 26 A HA 0.760 5.080 4.320 -0.000 0.000 0.296 26 A C 0.831 178.425 177.584 0.017 0.000 1.121 26 A CA 0.191 52.242 52.037 0.023 0.000 0.743 26 A CB 0.979 20.001 19.000 0.036 0.000 1.323 26 A HN 1.870 nan 8.150 nan 0.000 0.415 27 S N -0.346 115.375 115.700 0.035 0.000 2.528 27 S HA 0.136 4.606 4.470 -0.000 0.000 0.219 27 S C -0.234 174.508 174.600 0.236 0.000 0.985 27 S CA 0.421 58.672 58.200 0.085 0.000 0.914 27 S CB -0.123 63.110 63.200 0.056 0.000 0.776 27 S HN 0.608 nan 8.310 nan 0.000 0.526 28 D N 0.705 121.182 120.400 0.128 0.000 2.696 28 D HA 0.415 5.055 4.640 -0.000 0.000 0.251 28 D C 0.805 177.144 176.300 0.065 0.000 1.188 28 D CA -0.552 53.500 54.000 0.088 0.000 0.876 28 D CB 1.606 42.431 40.800 0.042 0.000 1.334 28 D HN 0.041 nan 8.370 nan 0.000 0.540 29 I N 0.836 121.441 120.570 0.058 0.000 2.236 29 I HA -0.349 3.821 4.170 -0.000 0.000 0.249 29 I C 2.202 178.338 176.117 0.032 0.000 1.102 29 I CA 1.461 62.788 61.300 0.045 0.000 1.365 29 I CB -0.254 37.762 38.000 0.027 0.000 1.051 29 I HN 0.292 nan 8.210 nan 0.000 0.420 30 S N 0.561 116.275 115.700 0.023 0.000 2.515 30 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 30 S C 1.786 176.398 174.600 0.021 0.000 0.987 30 S CA 0.564 58.775 58.200 0.018 0.000 0.936 30 S CB -0.494 62.713 63.200 0.011 0.000 0.766 30 S HN 0.443 nan 8.310 nan 0.000 0.528 31 L N -0.044 121.193 121.223 0.023 0.000 2.395 31 L HA 0.233 4.573 4.340 -0.000 0.000 0.218 31 L C 1.453 178.334 176.870 0.019 0.000 1.130 31 L CA 0.824 55.674 54.840 0.018 0.000 0.826 31 L CB -0.170 41.899 42.059 0.017 0.000 0.941 31 L HN 0.355 nan 8.230 nan 0.000 0.451 32 L N -2.911 118.330 121.223 0.031 0.000 3.360 32 L HA 0.135 4.475 4.340 -0.000 0.000 0.303 32 L C 1.182 178.080 176.870 0.046 0.000 1.218 32 L CA -0.232 54.633 54.840 0.042 0.000 1.059 32 L CB 0.301 42.395 42.059 0.058 0.000 1.468 32 L HN -0.083 nan 8.230 nan 0.000 0.614 33 D N 1.891 122.312 120.400 0.035 0.000 2.120 33 D HA -0.084 4.556 4.640 -0.000 0.000 0.191 33 D C 1.373 177.690 176.300 0.029 0.000 0.994 33 D CA 1.631 55.649 54.000 0.030 0.000 0.838 33 D CB 0.182 40.996 40.800 0.022 0.000 0.976 33 D HN 0.325 nan 8.370 nan 0.000 0.447 34 A N -0.314 122.523 122.820 0.027 0.000 2.251 34 A HA 0.180 4.500 4.320 -0.000 0.000 0.278 34 A C 1.255 178.850 177.584 0.017 0.000 1.206 34 A CA -0.040 52.009 52.037 0.019 0.000 0.822 34 A CB 0.112 19.130 19.000 0.030 0.000 1.187 34 A HN 0.237 nan 8.150 nan 0.000 0.504 35 Q N -0.661 119.122 119.800 -0.029 0.000 2.245 35 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 35 Q C 1.582 177.637 176.000 0.092 0.000 0.955 35 Q CA 1.471 57.221 55.803 -0.088 0.000 0.870 35 Q CB -0.005 28.442 28.738 -0.485 0.000 0.945 35 Q HN 0.842 nan 8.270 nan 0.000 0.461 36 S N -0.877 114.910 115.700 0.144 0.000 2.568 36 S HA 0.431 4.901 4.470 -0.000 0.000 0.232 36 S C 0.566 175.228 174.600 0.102 0.000 0.975 36 S CA -0.358 57.966 58.200 0.207 0.000 0.949 36 S CB 0.489 63.832 63.200 0.238 0.000 0.829 36 S HN 0.253 nan 8.310 nan 0.000 0.479 37 A N 3.108 125.969 122.820 0.067 0.000 2.520 37 A HA 0.412 4.732 4.320 -0.000 0.000 0.235 37 A C -0.865 176.731 177.584 0.021 0.000 1.065 37 A CA -0.928 51.132 52.037 0.038 0.000 0.764 37 A CB -0.209 18.809 19.000 0.030 0.000 1.002 37 A HN 0.263 nan 8.150 nan 0.000 0.502 38 P HA -0.154 nan 4.420 nan 0.000 0.213 38 P C 0.737 178.023 177.300 -0.024 0.000 1.176 38 P CA 1.050 64.148 63.100 -0.002 0.000 0.919 38 P CB 0.035 31.734 31.700 -0.002 0.000 0.791 39 L N -1.497 119.708 121.223 -0.030 0.000 2.737 39 L HA 0.165 4.505 4.340 -0.000 0.000 0.236 39 L C 0.997 177.815 176.870 -0.086 0.000 1.219 39 L CA 0.198 55.005 54.840 -0.055 0.000 1.021 39 L CB -1.466 40.568 42.059 -0.042 0.000 1.291 39 L HN -0.158 nan 8.230 nan 0.000 0.470 40 R N 0.943 121.382 120.500 -0.102 0.000 3.701 40 R HA 0.331 4.671 4.340 -0.000 0.000 0.210 40 R C -0.649 175.387 176.300 -0.440 0.000 1.598 40 R CA -0.094 55.889 56.100 -0.194 0.000 1.427 40 R CB -0.121 30.119 30.300 -0.100 0.000 1.339 40 R HN 0.120 nan 8.270 nan 0.000 0.720 41 V N 0.017 119.666 119.914 -0.442 0.000 2.581 41 V HA 0.579 4.699 4.120 -0.000 0.000 0.303 41 V C -1.090 174.651 176.094 -0.589 0.000 1.041 41 V CA -1.047 60.970 62.300 -0.472 0.000 0.907 41 V CB 1.352 33.052 31.823 -0.205 0.000 0.994 41 V HN 0.289 nan 8.190 nan 0.000 0.442 42 Y N 2.421 122.641 120.300 -0.134 0.000 2.328 42 Y HA 0.633 5.183 4.550 0.000 0.000 0.337 42 Y C 0.242 176.096 175.900 -0.077 0.000 0.966 42 Y CA -1.146 56.830 58.100 -0.206 0.000 1.136 42 Y CB 1.714 39.879 38.460 -0.492 0.000 1.170 42 Y HN 0.538 nan 8.280 nan 0.000 0.470 43 V N 3.993 123.986 119.914 0.132 0.000 2.439 43 V HA -0.001 4.119 4.120 -0.000 0.000 0.271 43 V C 1.061 177.209 176.094 0.089 0.000 1.040 43 V CA 0.140 62.514 62.300 0.124 0.000 1.002 43 V CB 1.136 33.064 31.823 0.176 0.000 1.000 43 V HN 0.970 nan 8.190 nan 0.000 0.477 44 E N 4.089 124.321 120.200 0.054 0.000 2.042 44 E HA 0.014 4.364 4.350 -0.000 0.000 0.189 44 E C 0.698 177.299 176.600 0.002 0.000 0.974 44 E CA 0.880 57.280 56.400 0.001 0.000 0.806 44 E CB 0.461 30.162 29.700 0.003 0.000 0.769 44 E HN 0.904 nan 8.360 nan 0.000 0.451 45 E N -0.746 119.488 120.200 0.056 0.000 2.409 45 E HA 0.269 4.619 4.350 -0.000 0.000 0.280 45 E C -1.656 175.015 176.600 0.119 0.000 1.079 45 E CA -0.641 55.819 56.400 0.100 0.000 0.840 45 E CB 0.674 30.391 29.700 0.028 0.000 1.309 45 E HN 0.050 nan 8.360 nan 0.000 0.447 46 L N 1.786 123.118 121.223 0.183 0.000 2.322 46 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 46 L C -0.709 176.200 176.870 0.064 0.000 1.014 46 L CA -0.812 54.084 54.840 0.094 0.000 0.815 46 L CB 1.590 43.680 42.059 0.052 0.000 1.247 46 L HN 0.515 nan 8.230 nan 0.000 0.421 47 K N 3.494 123.903 120.400 0.015 0.000 2.604 47 K HA 0.468 4.787 4.320 -0.000 0.000 0.247 47 K C -2.887 173.705 176.600 -0.015 0.000 0.956 47 K CA -1.798 54.494 56.287 0.007 0.000 0.896 47 K CB 1.832 34.336 32.500 0.006 0.000 1.131 47 K HN 0.159 nan 8.250 nan 0.000 0.440 48 P HA -0.024 nan 4.420 nan 0.000 0.276 48 P C -0.129 177.177 177.300 0.010 0.000 1.235 48 P CA 0.017 63.112 63.100 -0.009 0.000 0.772 48 P CB 0.993 32.698 31.700 0.009 0.000 0.871 49 T N 0.530 115.096 114.554 0.020 0.000 2.909 49 T HA 0.326 4.676 4.350 -0.000 0.000 0.286 49 T C -1.809 172.911 174.700 0.032 0.000 1.002 49 T CA -2.129 59.985 62.100 0.024 0.000 1.074 49 T CB 0.640 69.523 68.868 0.025 0.000 0.984 49 T HN 0.084 nan 8.240 nan 0.000 0.495 50 P HA -0.123 nan 4.420 nan 0.000 0.217 50 P C 0.990 178.307 177.300 0.029 0.000 1.151 50 P CA 1.187 64.300 63.100 0.022 0.000 0.849 50 P CB 0.005 31.713 31.700 0.014 0.000 0.787 51 E N -1.714 118.506 120.200 0.033 0.000 2.409 51 E HA 0.107 4.457 4.350 -0.000 0.000 0.198 51 E C 1.356 177.990 176.600 0.057 0.000 1.024 51 E CA 0.948 57.371 56.400 0.038 0.000 0.861 51 E CB -0.754 28.968 29.700 0.036 0.000 0.788 51 E HN 0.238 nan 8.360 nan 0.000 0.521 52 G N 0.666 109.511 108.800 0.076 0.000 2.130 52 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 52 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 52 G C -0.382 174.645 174.900 0.213 0.000 0.999 52 G CA -0.027 45.147 45.100 0.124 0.000 0.686 52 G HN 0.152 nan 8.290 nan 0.000 0.515 53 D N -0.845 119.648 120.400 0.156 0.000 2.478 53 D HA 0.671 5.311 4.640 -0.000 0.000 0.263 53 D C 0.021 176.352 176.300 0.051 0.000 1.153 53 D CA -0.333 53.774 54.000 0.177 0.000 1.038 53 D CB 1.616 42.481 40.800 0.109 0.000 1.120 53 D HN 0.205 nan 8.370 nan 0.000 0.564 54 L N 1.250 122.432 121.223 -0.068 0.000 2.442 54 L HA 0.237 4.577 4.340 -0.000 0.000 0.261 54 L C -0.619 176.171 176.870 -0.135 0.000 1.000 54 L CA -0.499 54.189 54.840 -0.255 0.000 0.882 54 L CB 1.245 42.843 42.059 -0.769 0.000 1.207 54 L HN 0.265 nan 8.230 nan 0.000 0.443 55 E N 4.666 124.823 120.200 -0.072 0.000 2.223 55 E HA 0.434 4.784 4.350 -0.000 0.000 0.282 55 E C -1.062 175.520 176.600 -0.030 0.000 1.046 55 E CA -0.099 56.280 56.400 -0.035 0.000 0.857 55 E CB 0.614 30.305 29.700 -0.015 0.000 1.055 55 E HN 0.627 nan 8.360 nan 0.000 0.409 56 I N 5.074 125.635 120.570 -0.016 0.000 2.378 56 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 56 I C -0.832 175.295 176.117 0.016 0.000 0.992 56 I CA -1.061 60.244 61.300 0.009 0.000 1.154 56 I CB 1.231 39.247 38.000 0.026 0.000 1.315 56 I HN 0.461 nan 8.210 nan 0.000 0.448 57 L N 7.736 128.976 121.223 0.029 0.000 2.307 57 L HA 0.657 4.997 4.340 -0.000 0.000 0.284 57 L C -0.701 176.189 176.870 0.034 0.000 1.023 57 L CA -0.334 54.520 54.840 0.023 0.000 0.810 57 L CB 1.455 43.525 42.059 0.018 0.000 1.231 57 L HN 0.448 nan 8.230 nan 0.000 0.423 58 L N 1.315 122.553 121.223 0.024 0.000 2.506 58 L HA 0.744 5.084 4.340 -0.000 0.000 0.257 58 L C -0.859 176.032 176.870 0.035 0.000 0.964 58 L CA -0.888 53.971 54.840 0.032 0.000 0.836 58 L CB 1.808 43.874 42.059 0.012 0.000 1.384 58 L HN 0.303 nan 8.230 nan 0.000 0.410 59 Q N 1.553 121.398 119.800 0.076 0.000 2.221 59 Q HA 0.678 5.018 4.340 -0.000 0.000 0.242 59 Q C -0.899 175.169 176.000 0.114 0.000 0.940 59 Q CA -0.305 55.563 55.803 0.109 0.000 0.896 59 Q CB 1.410 30.238 28.738 0.150 0.000 1.226 59 Q HN 0.503 nan 8.270 nan 0.000 0.463 60 K N 1.200 121.665 120.400 0.108 0.000 2.589 60 K HA 0.106 4.426 4.320 -0.000 0.000 0.253 60 K C -1.658 175.029 176.600 0.146 0.000 0.974 60 K CA -0.452 55.886 56.287 0.085 0.000 0.835 60 K CB 1.175 33.677 32.500 0.004 0.000 1.272 60 K HN 0.765 nan 8.250 nan 0.000 0.444 61 W N 4.873 126.208 121.300 0.058 0.000 2.381 61 W HA 0.136 4.796 4.660 -0.000 0.000 0.321 61 W C -0.687 175.847 176.519 0.026 0.000 1.407 61 W CA 0.713 58.094 57.345 0.059 0.000 1.274 61 W CB 0.534 30.047 29.460 0.088 0.000 1.310 61 W HN 0.620 nan 8.180 nan 0.000 0.551 62 E N 3.627 123.604 120.200 -0.371 0.000 2.331 62 E HA 0.043 4.393 4.350 -0.000 0.000 0.275 62 E C 0.162 176.573 176.600 -0.315 0.000 0.895 62 E CA -0.637 55.641 56.400 -0.204 0.000 0.753 62 E CB 1.493 31.122 29.700 -0.119 0.000 1.216 62 E HN 0.568 nan 8.360 nan 0.000 0.434 63 N N 1.815 120.435 118.700 -0.132 0.000 2.686 63 N HA -0.339 4.401 4.740 -0.000 0.000 0.249 63 N C 0.531 175.952 175.510 -0.148 0.000 1.082 63 N CA 0.748 53.742 53.050 -0.095 0.000 0.725 63 N CB -0.501 37.933 38.487 -0.088 0.000 1.009 63 N HN 0.886 nan 8.380 nan 0.000 0.545 64 G N -0.856 107.815 108.800 -0.215 0.000 2.218 64 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 64 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 64 G C -0.415 174.087 174.900 -0.664 0.000 0.994 64 G CA 0.493 45.503 45.100 -0.149 0.000 0.637 64 G HN 0.714 nan 8.290 nan 0.000 0.505 65 E N -0.365 119.124 120.200 -1.186 0.000 2.433 65 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 65 E C -0.626 175.257 176.600 -1.194 0.000 0.976 65 E CA -0.414 55.205 56.400 -1.301 0.000 0.793 65 E CB 0.966 30.361 29.700 -0.510 0.000 1.311 65 E HN 0.549 nan 8.360 nan 0.000 0.460 66 c N 2.113 120.302 118.600 -0.684 0.000 2.555 66 c HA 0.709 5.279 4.570 -0.000 0.000 0.385 66 c C 0.260 174.274 174.090 -0.128 0.000 1.296 66 c CA 0.307 56.535 56.329 -0.168 0.000 1.757 66 c CB -1.762 40.837 42.510 0.148 0.000 2.445 66 c HN 0.555 nan 8.230 nan 0.000 0.571 67 A N 6.954 129.713 122.820 -0.101 0.000 2.304 67 A HA 0.535 4.855 4.320 -0.000 0.000 0.323 67 A C -0.214 177.360 177.584 -0.018 0.000 1.195 67 A CA -0.350 51.644 52.037 -0.073 0.000 0.826 67 A CB 0.574 19.518 19.000 -0.094 0.000 1.184 67 A HN 0.909 nan 8.150 nan 0.000 0.496 68 Q N 0.921 120.711 119.800 -0.016 0.000 2.373 68 Q HA 0.322 4.662 4.340 -0.000 0.000 0.255 68 Q C -0.627 175.368 176.000 -0.009 0.000 0.980 68 Q CA 0.467 56.269 55.803 -0.003 0.000 0.882 68 Q CB 1.044 29.779 28.738 -0.005 0.000 1.249 68 Q HN 0.640 nan 8.270 nan 0.000 0.438 69 K N 0.961 121.359 120.400 -0.004 0.000 2.527 69 K HA 0.338 4.658 4.320 -0.000 0.000 0.260 69 K C -1.449 175.149 176.600 -0.005 0.000 0.937 69 K CA -0.588 55.694 56.287 -0.008 0.000 0.826 69 K CB 2.104 34.597 32.500 -0.012 0.000 1.359 69 K HN 0.303 nan 8.250 nan 0.000 0.434 70 K N 4.313 124.710 120.400 -0.006 0.000 2.426 70 K HA 0.434 4.754 4.320 -0.000 0.000 0.254 70 K C -1.164 175.433 176.600 -0.006 0.000 0.936 70 K CA -0.654 55.630 56.287 -0.004 0.000 0.801 70 K CB 0.845 33.343 32.500 -0.004 0.000 1.139 70 K HN 0.388 nan 8.250 nan 0.000 0.424 71 I N 4.867 125.434 120.570 -0.006 0.000 2.646 71 I HA 0.440 4.610 4.170 -0.000 0.000 0.299 71 I C -0.103 176.009 176.117 -0.008 0.000 1.036 71 I CA -1.057 60.238 61.300 -0.008 0.000 1.074 71 I CB 1.695 39.687 38.000 -0.013 0.000 1.258 71 I HN 0.595 nan 8.210 nan 0.000 0.430 72 I N 3.824 124.392 120.570 -0.003 0.000 2.389 72 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 72 I C 0.074 176.200 176.117 0.015 0.000 0.999 72 I CA -0.596 60.705 61.300 0.002 0.000 1.129 72 I CB 1.894 39.900 38.000 0.011 0.000 1.288 72 I HN 0.635 nan 8.210 nan 0.000 0.444 73 A N 6.413 129.238 122.820 0.009 0.000 2.258 73 A HA 0.456 4.776 4.320 -0.000 0.000 0.316 73 A C -0.036 177.643 177.584 0.159 0.000 1.279 73 A CA -0.580 51.494 52.037 0.062 0.000 0.876 73 A CB 0.327 19.335 19.000 0.013 0.000 1.170 73 A HN 0.729 nan 8.150 nan 0.000 0.520 74 E N 2.349 122.655 120.200 0.176 0.000 2.290 74 E HA 0.191 4.541 4.350 -0.000 0.000 0.277 74 E C -0.146 176.610 176.600 0.261 0.000 1.035 74 E CA -0.394 56.118 56.400 0.187 0.000 0.873 74 E CB 0.793 30.552 29.700 0.098 0.000 1.029 74 E HN 0.712 nan 8.360 nan 0.000 0.419 75 K N 1.208 121.779 120.400 0.286 0.000 2.455 75 K HA 0.068 4.388 4.320 -0.000 0.000 0.269 75 K C 0.297 176.843 176.600 -0.090 0.000 0.972 75 K CA -0.091 56.201 56.287 0.007 0.000 0.938 75 K CB 0.267 32.775 32.500 0.013 0.000 0.931 75 K HN 0.494 nan 8.250 nan 0.000 0.507 76 T N -2.401 112.015 114.554 -0.229 0.000 2.742 76 T HA 0.303 4.653 4.350 -0.000 0.000 0.282 76 T C 0.541 175.152 174.700 -0.149 0.000 1.025 76 T CA -1.100 60.914 62.100 -0.143 0.000 1.020 76 T CB 1.273 70.069 68.868 -0.120 0.000 1.317 76 T HN 0.567 nan 8.240 nan 0.000 0.538 77 K N -0.263 120.079 120.400 -0.096 0.000 2.280 77 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 77 K C 0.252 176.794 176.600 -0.096 0.000 1.047 77 K CA 0.990 57.230 56.287 -0.079 0.000 0.942 77 K CB -0.535 31.935 32.500 -0.050 0.000 0.739 77 K HN 0.500 nan 8.250 nan 0.000 0.457 78 I N 1.636 122.132 120.570 -0.124 0.000 2.325 78 I HA 0.069 4.239 4.170 -0.000 0.000 0.291 78 I C -1.771 174.222 176.117 -0.206 0.000 1.019 78 I CA -2.313 58.913 61.300 -0.123 0.000 1.302 78 I CB 1.341 39.288 38.000 -0.089 0.000 1.401 78 I HN -0.199 nan 8.210 nan 0.000 0.485 79 P HA -0.251 nan 4.420 nan 0.000 0.216 79 P C 1.070 178.246 177.300 -0.207 0.000 1.157 79 P CA 1.383 64.388 63.100 -0.158 0.000 0.880 79 P CB 0.224 31.900 31.700 -0.040 0.000 0.791 80 A N -1.621 121.146 122.820 -0.088 0.000 2.278 80 A HA 0.201 4.521 4.320 -0.000 0.000 0.212 80 A C 0.458 178.059 177.584 0.028 0.000 1.213 80 A CA 0.283 52.347 52.037 0.045 0.000 0.840 80 A CB -0.380 18.666 19.000 0.076 0.000 0.866 80 A HN 0.048 nan 8.150 nan 0.000 0.489 81 V N 0.273 120.051 119.914 -0.226 0.000 2.487 81 V HA 0.627 4.747 4.120 -0.000 0.000 0.298 81 V C -0.996 174.866 176.094 -0.387 0.000 1.028 81 V CA -0.554 61.667 62.300 -0.131 0.000 0.860 81 V CB 1.000 32.774 31.823 -0.081 0.000 0.991 81 V HN 0.301 nan 8.190 nan 0.000 0.427 82 F N 2.549 122.515 119.950 0.026 0.000 2.593 82 F HA 0.681 5.208 4.527 0.000 0.000 0.320 82 F C 0.001 175.808 175.800 0.011 0.000 1.060 82 F CA -1.017 56.996 58.000 0.022 0.000 0.940 82 F CB 1.931 40.951 39.000 0.033 0.000 1.268 82 F HN 0.299 nan 8.300 nan 0.000 0.475 83 K N 3.882 124.399 120.400 0.196 0.000 2.413 83 K HA 0.402 4.721 4.320 -0.000 0.000 0.257 83 K C -1.246 175.409 176.600 0.092 0.000 0.946 83 K CA -0.454 55.896 56.287 0.105 0.000 0.823 83 K CB 1.342 33.877 32.500 0.059 0.000 1.109 83 K HN 0.766 nan 8.250 nan 0.000 0.427 84 I N 2.921 123.527 120.570 0.059 0.000 2.371 84 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 84 I C -0.129 176.002 176.117 0.024 0.000 1.028 84 I CA -0.084 61.238 61.300 0.036 0.000 1.345 84 I CB 0.592 38.599 38.000 0.012 0.000 1.407 84 I HN 0.617 nan 8.210 nan 0.000 0.501 85 D N 7.297 127.711 120.400 0.023 0.000 2.668 85 D HA 0.215 4.855 4.640 -0.000 0.000 0.285 85 D C 0.270 176.575 176.300 0.009 0.000 1.492 85 D CA 0.282 54.292 54.000 0.017 0.000 1.237 85 D CB -0.167 40.643 40.800 0.016 0.000 1.153 85 D HN 0.804 nan 8.370 nan 0.000 0.571 86 A N 2.293 125.117 122.820 0.007 0.000 2.809 86 A HA 0.444 4.764 4.320 -0.000 0.000 0.310 86 A C -1.225 176.360 177.584 0.002 0.000 1.138 86 A CA -0.854 51.184 52.037 0.002 0.000 0.610 86 A CB 0.892 19.892 19.000 -0.001 0.000 1.432 86 A HN 0.377 nan 8.150 nan 0.000 0.597 87 L N 0.913 122.136 121.223 -0.001 0.000 2.371 87 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 87 L C 0.559 177.428 176.870 -0.001 0.000 1.124 87 L CA 0.907 55.747 54.840 -0.001 0.000 0.816 87 L CB 0.604 42.662 42.059 -0.002 0.000 1.129 87 L HN 1.036 nan 8.230 nan 0.000 0.448 88 N N 1.411 120.111 118.700 -0.001 0.000 2.967 88 N HA -0.215 4.525 4.740 -0.000 0.000 0.212 88 N C -0.635 174.874 175.510 -0.001 0.000 0.884 88 N CA 0.908 53.958 53.050 -0.001 0.000 1.030 88 N CB -0.528 37.958 38.487 -0.002 0.000 1.018 88 N HN 0.749 nan 8.380 nan 0.000 0.596 89 E N 0.083 120.283 120.200 0.001 0.000 7.494 89 E HA -0.142 4.207 4.350 -0.000 0.000 0.356 89 E C -1.692 174.909 176.600 0.001 0.000 0.670 89 E CA 0.515 56.916 56.400 0.002 0.000 1.219 89 E CB -0.325 29.377 29.700 0.003 0.000 0.933 89 E HN 0.433 nan 8.360 nan 0.000 0.264 90 N N 3.168 121.870 118.700 0.003 0.000 2.454 90 N HA 0.313 5.053 4.740 -0.000 0.000 0.291 90 N C -1.452 174.064 175.510 0.009 0.000 1.079 90 N CA -0.593 52.456 53.050 -0.001 0.000 0.893 90 N CB 1.585 40.066 38.487 -0.011 0.000 1.512 90 N HN 0.264 nan 8.380 nan 0.000 0.497 91 K N 1.276 121.681 120.400 0.010 0.000 2.159 91 K HA 0.594 4.914 4.320 -0.000 0.000 0.266 91 K C -1.011 175.605 176.600 0.027 0.000 0.975 91 K CA -0.688 55.616 56.287 0.029 0.000 0.865 91 K CB 1.449 33.963 32.500 0.024 0.000 1.087 91 K HN 0.192 nan 8.250 nan 0.000 0.446 92 V N 5.523 125.483 119.914 0.076 0.000 2.398 92 V HA 0.372 4.492 4.120 -0.000 0.000 0.286 92 V C -0.793 175.400 176.094 0.165 0.000 1.026 92 V CA -0.860 61.482 62.300 0.070 0.000 0.868 92 V CB 1.255 33.118 31.823 0.066 0.000 0.982 92 V HN 0.556 nan 8.190 nan 0.000 0.443 93 L N 5.755 127.051 121.223 0.122 0.000 2.356 93 L HA 0.574 4.914 4.340 -0.000 0.000 0.277 93 L C -0.309 176.692 176.870 0.217 0.000 0.996 93 L CA -0.466 54.468 54.840 0.157 0.000 0.822 93 L CB 1.894 44.007 42.059 0.089 0.000 1.256 93 L HN 0.322 nan 8.230 nan 0.000 0.413 94 V N 4.542 124.596 119.914 0.233 0.000 2.368 94 V HA 0.133 4.253 4.120 -0.000 0.000 0.266 94 V C 0.915 177.078 176.094 0.115 0.000 1.045 94 V CA -0.237 62.176 62.300 0.189 0.000 0.899 94 V CB 1.143 33.048 31.823 0.137 0.000 1.006 94 V HN 0.632 nan 8.190 nan 0.000 0.470 95 L N 2.832 124.124 121.223 0.114 0.000 2.168 95 L HA 0.317 4.657 4.340 -0.000 0.000 0.203 95 L C 0.675 177.580 176.870 0.060 0.000 1.078 95 L CA 1.328 56.224 54.840 0.093 0.000 0.780 95 L CB -0.137 41.998 42.059 0.127 0.000 0.939 95 L HN 0.838 nan 8.230 nan 0.000 0.451 96 D N -2.548 117.868 120.400 0.027 0.000 2.745 96 D HA 0.416 5.056 4.640 -0.000 0.000 0.221 96 D C -1.051 175.106 176.300 -0.239 0.000 1.237 96 D CA -0.197 53.790 54.000 -0.021 0.000 0.781 96 D CB 1.515 42.390 40.800 0.124 0.000 1.575 96 D HN -0.132 nan 8.370 nan 0.000 0.482 97 T N 0.779 115.058 114.554 -0.457 0.000 2.830 97 T HA 0.435 4.785 4.350 -0.000 0.000 0.322 97 T C -1.370 172.796 174.700 -0.891 0.000 1.501 97 T CA -0.362 61.207 62.100 -0.885 0.000 1.036 97 T CB 1.155 69.592 68.868 -0.718 0.000 1.379 97 T HN 0.410 nan 8.240 nan 0.000 0.493 98 D N 0.930 120.811 120.400 -0.867 0.000 2.503 98 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 98 D C 0.633 176.791 176.300 -0.236 0.000 1.183 98 D CA -0.090 53.629 54.000 -0.468 0.000 0.827 98 D CB -0.280 40.463 40.800 -0.095 0.000 1.034 98 D HN 0.634 nan 8.370 nan 0.000 0.510 99 Y N 0.070 120.366 120.300 -0.007 0.000 3.299 99 Y HA -0.334 4.215 4.550 -0.000 0.000 0.448 99 Y C 1.485 177.472 175.900 0.145 0.000 1.224 99 Y CA 1.575 59.747 58.100 0.120 0.000 2.431 99 Y CB -1.583 36.911 38.460 0.055 0.000 0.866 99 Y HN 0.179 nan 8.280 nan 0.000 0.499 100 K N -1.050 119.467 120.400 0.194 0.000 2.402 100 K HA 0.223 4.543 4.320 -0.000 0.000 0.203 100 K C 1.538 178.165 176.600 0.045 0.000 1.077 100 K CA 0.476 56.806 56.287 0.071 0.000 1.051 100 K CB 0.558 33.105 32.500 0.080 0.000 0.907 100 K HN 0.163 nan 8.250 nan 0.000 0.554 101 K N -1.001 119.491 120.400 0.153 0.000 2.431 101 K HA 0.172 4.492 4.320 -0.000 0.000 0.213 101 K C -0.495 176.358 176.600 0.420 0.000 1.258 101 K CA 0.322 56.746 56.287 0.230 0.000 0.845 101 K CB 0.440 33.121 32.500 0.301 0.000 1.498 101 K HN 0.028 nan 8.250 nan 0.000 0.451 102 Y N -1.361 119.113 120.300 0.290 0.000 2.669 102 Y HA 0.762 5.312 4.550 -0.000 0.000 0.335 102 Y C -1.691 174.260 175.900 0.084 0.000 1.116 102 Y CA -1.799 56.481 58.100 0.300 0.000 1.081 102 Y CB 1.167 39.693 38.460 0.111 0.000 1.297 102 Y HN -0.135 nan 8.280 nan 0.000 0.484 103 L N 2.225 123.290 121.223 -0.263 0.000 2.614 103 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 103 L C -2.052 174.667 176.870 -0.251 0.000 0.940 103 L CA -0.473 54.016 54.840 -0.584 0.000 0.903 103 L CB 1.670 43.000 42.059 -1.215 0.000 1.306 103 L HN 0.749 nan 8.230 nan 0.000 0.410 104 L N 5.994 127.195 121.223 -0.037 0.000 2.257 104 L HA 0.601 4.941 4.340 -0.000 0.000 0.290 104 L C -0.810 176.192 176.870 0.220 0.000 1.044 104 L CA -0.496 54.437 54.840 0.154 0.000 0.810 104 L CB 0.755 42.987 42.059 0.288 0.000 1.193 104 L HN 0.428 nan 8.230 nan 0.000 0.425 105 F N 1.509 121.455 119.950 -0.006 0.000 2.619 105 F HA 0.741 5.268 4.527 -0.000 0.000 0.308 105 F C -0.863 174.965 175.800 0.046 0.000 1.097 105 F CA -2.295 55.705 58.000 0.000 0.000 0.953 105 F CB 0.334 39.293 39.000 -0.068 0.000 1.287 105 F HN 0.272 nan 8.300 nan 0.000 0.446 106 c N 3.970 122.588 118.600 0.030 0.000 2.562 106 c HA 0.819 5.389 4.570 -0.000 0.000 0.332 106 c C -0.229 173.772 174.090 -0.147 0.000 1.201 106 c CA -0.741 55.551 56.329 -0.062 0.000 1.803 106 c CB 1.800 44.324 42.510 0.023 0.000 2.328 106 c HN 0.955 nan 8.230 nan 0.000 0.500 107 M N 3.030 122.546 119.600 -0.139 0.000 2.263 107 M HA 0.419 4.899 4.480 -0.000 0.000 0.295 107 M C -1.168 175.096 176.300 -0.061 0.000 1.028 107 M CA 0.100 55.329 55.300 -0.118 0.000 0.921 107 M CB 1.678 34.174 32.600 -0.173 0.000 1.601 107 M HN 1.016 nan 8.290 nan 0.000 0.440 108 E N 4.314 124.493 120.200 -0.035 0.000 2.272 108 E HA 0.346 4.696 4.350 -0.000 0.000 0.269 108 E C -1.420 175.172 176.600 -0.013 0.000 0.877 108 E CA -0.929 55.459 56.400 -0.020 0.000 0.755 108 E CB 1.774 31.468 29.700 -0.010 0.000 1.192 108 E HN 0.682 nan 8.360 nan 0.000 0.422 109 N N 2.895 121.589 118.700 -0.011 0.000 2.422 109 N HA 0.041 4.781 4.740 -0.000 0.000 0.264 109 N C -0.846 174.662 175.510 -0.003 0.000 1.063 109 N CA -0.284 52.762 53.050 -0.007 0.000 0.959 109 N CB 1.184 39.667 38.487 -0.007 0.000 1.087 109 N HN 0.457 nan 8.380 nan 0.000 0.483 110 S N 2.191 117.891 115.700 -0.001 0.000 2.562 110 S HA 0.573 5.043 4.470 -0.000 0.000 0.281 110 S C 0.888 175.488 174.600 -0.000 0.000 1.333 110 S CA 0.118 58.318 58.200 -0.000 0.000 1.052 110 S CB 1.238 64.439 63.200 0.001 0.000 0.884 110 S HN 1.041 nan 8.310 nan 0.000 0.506 111 A N 1.961 124.781 122.820 -0.000 0.000 3.566 111 A HA 0.095 4.415 4.320 -0.000 0.000 0.095 111 A C -0.351 177.234 177.584 0.000 0.000 1.298 111 A CA -0.315 51.722 52.037 0.000 0.000 1.181 111 A CB -0.351 18.649 19.000 0.000 0.000 0.826 111 A HN 0.582 nan 8.150 nan 0.000 0.396 112 E N 0.671 120.872 120.200 0.001 0.000 3.832 112 E HA 0.258 4.608 4.350 -0.000 0.000 0.250 112 E C -2.474 174.128 176.600 0.003 0.000 1.215 112 E CA -0.885 55.516 56.400 0.002 0.000 1.179 112 E CB 1.381 31.082 29.700 0.002 0.000 1.270 112 E HN 0.433 nan 8.360 nan 0.000 0.405 113 P HA -0.148 nan 4.420 nan 0.000 0.278 113 P C 0.930 178.234 177.300 0.006 0.000 1.366 113 P CA 0.579 63.680 63.100 0.002 0.000 0.750 113 P CB 0.004 31.704 31.700 -0.000 0.000 1.271 114 E N 1.097 121.303 120.200 0.011 0.000 2.160 114 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 114 E C 1.468 178.083 176.600 0.025 0.000 0.991 114 E CA 1.321 57.733 56.400 0.021 0.000 0.810 114 E CB -0.711 29.004 29.700 0.026 0.000 0.742 114 E HN 0.266 nan 8.360 nan 0.000 0.466 115 Q N 0.064 119.873 119.800 0.015 0.000 2.294 115 Q HA 0.193 4.533 4.340 -0.000 0.000 0.256 115 Q C -0.906 175.099 176.000 0.009 0.000 0.907 115 Q CA -0.024 55.786 55.803 0.013 0.000 0.954 115 Q CB 0.127 28.869 28.738 0.007 0.000 1.102 115 Q HN 0.108 nan 8.270 nan 0.000 0.429 116 S N 0.599 116.304 115.700 0.009 0.000 2.305 116 S HA 0.391 4.861 4.470 -0.000 0.000 0.208 116 S C -2.009 172.589 174.600 -0.003 0.000 0.797 116 S CA -0.686 57.514 58.200 0.001 0.000 1.007 116 S CB 0.108 63.306 63.200 -0.003 0.000 1.334 116 S HN 0.286 nan 8.310 nan 0.000 0.380 117 L N 3.820 125.040 121.223 -0.003 0.000 2.847 117 L HA 0.873 5.213 4.340 -0.000 0.000 0.261 117 L C -1.476 175.388 176.870 -0.010 0.000 0.926 117 L CA 0.258 55.091 54.840 -0.012 0.000 1.010 117 L CB 1.303 43.355 42.059 -0.011 0.000 1.538 117 L HN 0.737 nan 8.230 nan 0.000 0.465 118 A N 3.805 126.613 122.820 -0.019 0.000 2.422 118 A HA 0.905 5.225 4.320 -0.000 0.000 0.302 118 A C -1.032 176.554 177.584 0.002 0.000 1.041 118 A CA -0.438 51.597 52.037 -0.003 0.000 0.708 118 A CB 1.493 20.486 19.000 -0.013 0.000 1.257 118 A HN 0.810 nan 8.150 nan 0.000 0.414 119 c N 0.796 119.451 118.600 0.092 0.000 2.667 119 c HA 0.846 5.416 4.570 -0.000 0.000 0.323 119 c C -0.137 174.178 174.090 0.374 0.000 1.214 119 c CA -0.534 55.919 56.329 0.206 0.000 1.721 119 c CB 1.644 44.321 42.510 0.277 0.000 2.275 119 c HN 0.926 nan 8.230 nan 0.000 0.491 120 Q N -0.181 119.796 119.800 0.294 0.000 2.451 120 Q HA 0.481 4.821 4.340 -0.000 0.000 0.281 120 Q C -1.374 174.434 176.000 -0.320 0.000 1.099 120 Q CA -0.423 55.420 55.803 0.067 0.000 0.806 120 Q CB 2.425 31.253 28.738 0.151 0.000 1.419 120 Q HN 0.809 nan 8.270 nan 0.000 0.427 121 C N 3.307 122.203 119.300 -0.673 0.000 2.301 121 C HA 0.477 4.937 4.460 -0.000 0.000 0.313 121 C C -0.383 174.542 174.990 -0.108 0.000 1.121 121 C CA -0.447 58.236 59.018 -0.559 0.000 1.507 121 C CB -1.125 26.100 27.740 -0.857 0.000 1.975 121 C HN 0.648 nan 8.230 nan 0.000 0.425 122 L N 6.680 127.880 121.223 -0.040 0.000 2.360 122 L HA 0.508 4.848 4.340 -0.000 0.000 0.276 122 L C 0.434 177.523 176.870 0.365 0.000 1.121 122 L CA 0.031 54.928 54.840 0.095 0.000 0.845 122 L CB 0.732 42.578 42.059 -0.356 0.000 1.143 122 L HN 0.579 nan 8.230 nan 0.000 0.452 123 V N 1.159 121.386 119.914 0.522 0.000 3.046 123 V HA 0.547 4.667 4.120 -0.000 0.000 0.316 123 V C 0.732 177.101 176.094 0.459 0.000 1.104 123 V CA -0.980 61.629 62.300 0.514 0.000 1.006 123 V CB 2.283 34.270 31.823 0.273 0.000 1.058 123 V HN 0.648 nan 8.190 nan 0.000 0.440 124 R N 0.659 121.235 120.500 0.127 0.000 2.127 124 R HA 0.156 4.496 4.340 -0.000 0.000 0.217 124 R C 0.977 177.349 176.300 0.120 0.000 1.074 124 R CA 1.279 57.282 56.100 -0.162 0.000 0.991 124 R CB -0.268 29.829 30.300 -0.338 0.000 0.895 124 R HN 0.993 nan 8.270 nan 0.000 0.450 125 T N -0.905 113.687 114.554 0.063 0.000 2.940 125 T HA 0.411 4.761 4.350 -0.000 0.000 0.288 125 T C -2.536 171.864 174.700 -0.500 0.000 1.033 125 T CA -2.097 59.937 62.100 -0.110 0.000 1.033 125 T CB 2.845 71.657 68.868 -0.093 0.000 1.079 125 T HN -0.120 nan 8.240 nan 0.000 0.496 126 P HA 0.331 nan 4.420 nan 0.000 0.220 126 P C -0.531 176.536 177.300 -0.388 0.000 1.793 126 P CA -0.208 62.327 63.100 -0.942 0.000 0.917 126 P CB -0.194 30.935 31.700 -0.952 0.000 1.755 127 E N -0.136 119.915 120.200 -0.249 0.000 2.221 127 E HA 0.348 4.698 4.350 -0.000 0.000 0.268 127 E C -0.242 176.312 176.600 -0.077 0.000 0.933 127 E CA -1.371 54.951 56.400 -0.130 0.000 0.809 127 E CB 2.741 32.386 29.700 -0.092 0.000 1.190 127 E HN -0.039 nan 8.360 nan 0.000 0.406 128 V N 0.092 119.978 119.914 -0.047 0.000 2.432 128 V HA 0.256 4.375 4.120 -0.000 0.000 0.271 128 V C -0.366 175.721 176.094 -0.011 0.000 1.046 128 V CA -0.392 61.897 62.300 -0.018 0.000 0.945 128 V CB 1.201 33.019 31.823 -0.009 0.000 0.992 128 V HN 0.573 nan 8.190 nan 0.000 0.471 129 D N 4.190 124.591 120.400 0.002 0.000 2.443 129 D HA 0.256 4.896 4.640 -0.000 0.000 0.221 129 D C 0.646 176.940 176.300 -0.010 0.000 1.097 129 D CA -0.157 53.842 54.000 -0.001 0.000 0.865 129 D CB 1.528 42.337 40.800 0.016 0.000 1.034 129 D HN 0.712 nan 8.370 nan 0.000 0.511 130 D N 2.689 123.081 120.400 -0.014 0.000 2.117 130 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 130 D C 1.489 177.770 176.300 -0.032 0.000 0.987 130 D CA 0.847 54.839 54.000 -0.013 0.000 0.829 130 D CB 0.516 41.309 40.800 -0.011 0.000 0.961 130 D HN 0.574 nan 8.370 nan 0.000 0.460 131 E N 1.219 121.387 120.200 -0.052 0.000 2.070 131 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 131 E C 2.156 178.657 176.600 -0.164 0.000 1.004 131 E CA 1.032 57.376 56.400 -0.092 0.000 0.805 131 E CB -0.317 29.326 29.700 -0.094 0.000 0.744 131 E HN 0.223 nan 8.360 nan 0.000 0.451 132 A N 1.723 124.428 122.820 -0.192 0.000 1.858 132 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 132 A C 2.443 179.981 177.584 -0.077 0.000 1.190 132 A CA 1.192 53.070 52.037 -0.264 0.000 0.617 132 A CB -0.843 18.078 19.000 -0.131 0.000 0.827 132 A HN 0.167 nan 8.150 nan 0.000 0.443 133 L N -0.643 120.580 121.223 0.000 0.000 2.081 133 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 133 L C 2.734 179.671 176.870 0.111 0.000 1.080 133 L CA 1.503 56.401 54.840 0.098 0.000 0.754 133 L CB -0.626 41.476 42.059 0.071 0.000 0.893 133 L HN 0.378 nan 8.230 nan 0.000 0.433 134 E N 0.501 120.718 120.200 0.028 0.000 2.031 134 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 134 E C 2.139 178.754 176.600 0.024 0.000 0.994 134 E CA 1.196 57.605 56.400 0.015 0.000 0.800 134 E CB -0.134 29.556 29.700 -0.016 0.000 0.752 134 E HN 0.408 nan 8.360 nan 0.000 0.447 135 K N -0.241 120.156 120.400 -0.004 0.000 2.211 135 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 135 K C 2.010 178.686 176.600 0.125 0.000 1.047 135 K CA 0.875 57.173 56.287 0.019 0.000 0.935 135 K CB -0.232 32.230 32.500 -0.064 0.000 0.728 135 K HN 0.032 nan 8.250 nan 0.000 0.452 136 F N 2.366 122.308 119.950 -0.015 0.000 2.128 136 F HA -0.154 4.373 4.527 -0.000 0.000 0.295 136 F C 1.625 177.432 175.800 0.011 0.000 1.100 136 F CA 1.441 59.455 58.000 0.023 0.000 1.260 136 F CB -0.232 38.791 39.000 0.039 0.000 1.009 136 F HN -0.034 nan 8.300 nan 0.000 0.476 137 D N 0.116 120.514 120.400 -0.003 0.000 2.144 137 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 137 D C 2.135 178.371 176.300 -0.107 0.000 0.978 137 D CA 0.991 54.919 54.000 -0.120 0.000 0.833 137 D CB -0.085 40.695 40.800 -0.033 0.000 0.961 137 D HN 0.118 nan 8.370 nan 0.000 0.470 138 K N 0.742 121.113 120.400 -0.047 0.000 2.025 138 K HA 0.063 4.383 4.320 -0.000 0.000 0.207 138 K C 1.929 178.502 176.600 -0.046 0.000 1.049 138 K CA 1.097 57.361 56.287 -0.037 0.000 0.933 138 K CB -0.658 31.836 32.500 -0.010 0.000 0.714 138 K HN 0.042 nan 8.250 nan 0.000 0.438 139 A N 0.117 122.916 122.820 -0.035 0.000 1.972 139 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 139 A C 1.847 179.382 177.584 -0.082 0.000 1.169 139 A CA 1.404 53.426 52.037 -0.025 0.000 0.635 139 A CB -0.414 18.609 19.000 0.039 0.000 0.810 139 A HN 0.163 nan 8.150 nan 0.000 0.446 140 L N -0.127 120.993 121.223 -0.172 0.000 2.446 140 L HA -0.010 4.330 4.340 -0.000 0.000 0.219 140 L C 2.294 179.069 176.870 -0.158 0.000 1.116 140 L CA 1.283 55.992 54.840 -0.219 0.000 0.844 140 L CB -0.411 41.410 42.059 -0.397 0.000 0.970 140 L HN 0.441 nan 8.230 nan 0.000 0.457 141 K N 1.104 121.430 120.400 -0.124 0.000 2.077 141 K HA -0.280 4.040 4.320 -0.000 0.000 0.213 141 K C 1.810 178.362 176.600 -0.079 0.000 1.051 141 K CA 2.207 58.439 56.287 -0.092 0.000 0.929 141 K CB -0.207 32.254 32.500 -0.064 0.000 0.715 141 K HN 0.291 nan 8.250 nan 0.000 0.451 142 A N 1.603 124.384 122.820 -0.066 0.000 1.970 142 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 142 A C 1.408 178.954 177.584 -0.065 0.000 1.170 142 A CA 0.160 52.165 52.037 -0.053 0.000 0.645 142 A CB -0.206 18.773 19.000 -0.036 0.000 0.816 142 A HN 0.305 nan 8.150 nan 0.000 0.447 143 L N 1.069 122.241 121.223 -0.084 0.000 2.456 143 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 143 L C -1.836 174.954 176.870 -0.134 0.000 1.189 143 L CA -1.283 53.500 54.840 -0.095 0.000 0.846 143 L CB 0.506 42.500 42.059 -0.108 0.000 1.111 143 L HN 0.159 nan 8.230 nan 0.000 0.475 144 P HA 0.138 nan 4.420 nan 0.000 0.220 144 P C -0.647 176.415 177.300 -0.396 0.000 1.806 144 P CA -0.254 62.731 63.100 -0.193 0.000 0.976 144 P CB 0.248 31.921 31.700 -0.046 0.000 1.952 145 M N 1.133 120.465 119.600 -0.447 0.000 2.277 145 M HA 0.231 4.711 4.480 -0.000 0.000 0.350 145 M C 0.732 176.665 176.300 -0.612 0.000 1.180 145 M CA -0.158 54.905 55.300 -0.396 0.000 1.103 145 M CB 0.343 32.804 32.600 -0.230 0.000 1.577 145 M HN 0.260 nan 8.290 nan 0.000 0.459 146 H N 0.679 119.735 119.070 -0.023 0.000 3.398 146 H HA 0.505 5.061 4.556 -0.000 0.000 0.260 146 H C -0.617 174.703 175.328 -0.013 0.000 1.189 146 H CA -0.115 55.922 56.048 -0.018 0.000 1.145 146 H CB 1.453 31.206 29.762 -0.014 0.000 1.599 146 H HN 0.559 nan 8.280 nan 0.000 0.615 147 I N 0.872 121.479 120.570 0.063 0.000 2.619 147 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 147 I C -1.431 174.699 176.117 0.021 0.000 1.100 147 I CA -0.975 60.350 61.300 0.042 0.000 1.043 147 I CB 1.806 39.837 38.000 0.051 0.000 1.239 147 I HN -0.015 nan 8.210 nan 0.000 0.420 148 R N 7.834 128.343 120.500 0.016 0.000 2.515 148 R HA 0.607 4.947 4.340 -0.000 0.000 0.291 148 R C -2.203 174.099 176.300 0.003 0.000 1.046 148 R CA -0.566 55.550 56.100 0.027 0.000 0.914 148 R CB 1.337 31.641 30.300 0.006 0.000 1.191 148 R HN 0.668 nan 8.270 nan 0.000 0.435 149 L N 1.753 122.979 121.223 0.005 0.000 2.334 149 L HA 0.618 4.958 4.340 -0.000 0.000 0.270 149 L C -0.126 176.607 176.870 -0.228 0.000 1.018 149 L CA -0.953 53.786 54.840 -0.168 0.000 0.811 149 L CB 2.201 44.131 42.059 -0.215 0.000 1.271 149 L HN 0.539 nan 8.230 nan 0.000 0.443 150 S N 0.644 116.061 115.700 -0.472 0.000 2.619 150 S HA 0.714 5.184 4.470 -0.000 0.000 0.280 150 S C -1.166 173.141 174.600 -0.489 0.000 1.150 150 S CA -0.456 57.560 58.200 -0.308 0.000 0.978 150 S CB 0.826 63.959 63.200 -0.113 0.000 1.041 150 S HN 0.294 nan 8.310 nan 0.000 0.485 151 F N 2.999 122.990 119.950 0.067 0.000 2.556 151 F HA 0.549 5.076 4.527 -0.000 0.000 0.327 151 F C 0.589 176.365 175.800 -0.040 0.000 1.059 151 F CA -1.020 56.989 58.000 0.016 0.000 0.953 151 F CB 1.303 40.304 39.000 0.000 0.000 1.227 151 F HN 0.591 nan 8.300 nan 0.000 0.478 152 N N 0.915 119.687 118.700 0.120 0.000 2.476 152 N HA 0.475 5.215 4.740 -0.000 0.000 0.276 152 N C -2.570 172.922 175.510 -0.029 0.000 1.204 152 N CA -2.152 50.913 53.050 0.025 0.000 0.974 152 N CB 0.736 39.230 38.487 0.012 0.000 1.204 152 N HN 0.087 nan 8.380 nan 0.000 0.543 153 P HA -0.153 nan 4.420 nan 0.000 0.215 153 P C 0.916 178.158 177.300 -0.097 0.000 1.157 153 P CA 2.085 65.119 63.100 -0.110 0.000 0.874 153 P CB -0.079 31.563 31.700 -0.096 0.000 0.790 154 T N -0.306 114.212 114.554 -0.059 0.000 2.607 154 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 154 T C 1.861 176.529 174.700 -0.053 0.000 1.049 154 T CA 1.670 63.745 62.100 -0.042 0.000 1.162 154 T CB -0.980 67.875 68.868 -0.021 0.000 0.863 154 T HN 0.307 nan 8.240 nan 0.000 0.424 155 Q N 0.310 120.078 119.800 -0.053 0.000 2.135 155 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 155 Q C 2.392 178.231 176.000 -0.269 0.000 0.981 155 Q CA 1.136 56.886 55.803 -0.088 0.000 0.856 155 Q CB -0.417 28.330 28.738 0.014 0.000 0.902 155 Q HN 0.493 nan 8.270 nan 0.000 0.425 156 L N 0.446 121.484 121.223 -0.308 0.000 2.201 156 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 156 L C 1.600 178.467 176.870 -0.004 0.000 1.105 156 L CA 0.615 55.250 54.840 -0.341 0.000 0.775 156 L CB -0.095 41.834 42.059 -0.216 0.000 0.913 156 L HN 0.154 nan 8.230 nan 0.000 0.440 157 E N 0.191 120.384 120.200 -0.012 0.000 2.403 157 E HA 0.099 4.449 4.350 -0.000 0.000 0.188 157 E C -0.255 176.370 176.600 0.040 0.000 1.056 157 E CA 0.168 56.606 56.400 0.063 0.000 0.892 157 E CB 0.391 30.105 29.700 0.022 0.000 1.049 157 E HN 0.322 nan 8.360 nan 0.000 0.465 158 E N 0.466 120.679 120.200 0.020 0.000 2.256 158 E HA 0.172 4.522 4.350 -0.000 0.000 0.267 158 E C -0.597 176.025 176.600 0.037 0.000 0.892 158 E CA -0.636 55.778 56.400 0.022 0.000 0.775 158 E CB 1.104 30.805 29.700 0.001 0.000 1.207 158 E HN -0.173 nan 8.360 nan 0.000 0.420 159 Q N 1.214 121.034 119.800 0.032 0.000 2.337 159 Q HA 0.079 4.419 4.340 -0.000 0.000 0.270 159 Q C -0.006 175.982 176.000 -0.021 0.000 1.002 159 Q CA 0.218 56.034 55.803 0.022 0.000 0.888 159 Q CB 0.796 29.564 28.738 0.050 0.000 1.222 159 Q HN 0.868 nan 8.270 nan 0.000 0.400 160 c N 2.452 120.948 118.600 -0.174 0.000 4.297 160 c HA -0.195 4.375 4.570 -0.000 0.000 0.290 160 c C 0.284 173.926 174.090 -0.748 0.000 1.444 160 c CA 0.751 56.804 56.329 -0.460 0.000 1.982 160 c CB -2.726 39.910 42.510 0.211 0.000 1.276 160 c HN 1.125 nan 8.230 nan 0.000 0.797 161 H N -3.212 115.436 119.070 -0.703 0.000 2.692 161 H HA -0.212 4.344 4.556 -0.000 0.000 0.316 161 H C 0.551 175.746 175.328 -0.223 0.000 1.176 161 H CA 0.298 56.033 56.048 -0.523 0.000 1.142 161 H CB -0.681 28.497 29.762 -0.974 0.000 1.475 161 H HN 0.520 nan 8.280 nan 0.000 0.423 162 I N 0.000 120.554 120.570 -0.026 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 162 I CB 0.000 38.004 38.000 0.006 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494