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 1jc1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFISTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKR HDFFKSAMPE GYVQERTIFF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYNcHNV DATA SEQUENCE YIMADKQKNG IKVNFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTcSALSKD PNEKRDHMVL LEFVTAAG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.074 0.000 1.302 2 S N 0.221 115.868 115.700 -0.089 0.000 2.596 2 S HA 0.517 4.987 4.470 0.000 0.000 0.270 2 S C -0.200 174.370 174.600 -0.051 0.000 1.155 2 S CA -0.308 57.846 58.200 -0.077 0.000 0.827 2 S CB 2.358 65.497 63.200 -0.101 0.000 1.130 2 S HN 1.070 nan 8.310 nan 0.000 0.467 3 K N 1.095 121.469 120.400 -0.044 0.000 2.155 3 K HA 0.181 4.501 4.320 0.000 0.000 0.203 3 K C 1.953 178.539 176.600 -0.023 0.000 1.052 3 K CA 1.826 58.091 56.287 -0.036 0.000 0.948 3 K CB -1.116 31.360 32.500 -0.041 0.000 0.728 3 K HN 0.779 nan 8.250 nan 0.000 0.448 4 G N 1.206 110.001 108.800 -0.008 0.000 2.432 4 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 4 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 4 G C 1.263 176.266 174.900 0.171 0.000 1.135 4 G CA 1.031 46.166 45.100 0.059 0.000 0.767 4 G HN 0.666 nan 8.290 nan 0.000 0.550 5 E N 0.624 120.871 120.200 0.078 0.000 2.153 5 E HA -0.162 4.188 4.350 0.000 0.000 0.194 5 E C 1.737 178.434 176.600 0.160 0.000 0.988 5 E CA 1.130 57.601 56.400 0.118 0.000 0.811 5 E CB -0.287 29.412 29.700 -0.001 0.000 0.746 5 E HN 0.333 nan 8.360 nan 0.000 0.466 6 E N 0.857 121.092 120.200 0.059 0.000 2.333 6 E HA -0.109 4.241 4.350 0.000 0.000 0.198 6 E C 2.136 178.723 176.600 -0.021 0.000 1.007 6 E CA 0.508 56.917 56.400 0.014 0.000 0.845 6 E CB -0.149 29.533 29.700 -0.030 0.000 0.766 6 E HN 0.459 nan 8.360 nan 0.000 0.507 7 L N -0.622 120.579 121.223 -0.037 0.000 2.465 7 L HA -0.056 4.284 4.340 0.000 0.000 0.224 7 L C 1.009 177.602 176.870 -0.462 0.000 1.145 7 L CA 0.567 55.205 54.840 -0.338 0.000 0.834 7 L CB -0.025 41.673 42.059 -0.602 0.000 0.944 7 L HN 0.026 nan 8.230 nan 0.000 0.451 8 F N -2.390 117.558 119.950 -0.003 0.000 2.735 8 F HA 0.110 4.637 4.527 0.000 0.000 0.308 8 F C 1.888 177.726 175.800 0.063 0.000 1.112 8 F CA -0.051 57.982 58.000 0.055 0.000 1.235 8 F CB 0.111 39.104 39.000 -0.012 0.000 1.027 8 F HN -0.192 nan 8.300 nan 0.000 0.528 9 T N -0.601 114.040 114.554 0.145 0.000 2.995 9 T HA 0.055 4.405 4.350 0.000 0.000 0.269 9 T C 1.490 176.256 174.700 0.109 0.000 1.091 9 T CA 1.228 63.396 62.100 0.114 0.000 1.128 9 T CB -0.162 68.741 68.868 0.059 0.000 0.891 9 T HN 0.409 nan 8.240 nan 0.000 0.492 10 G N 0.296 109.159 108.800 0.105 0.000 3.175 10 G HA2 0.530 4.490 3.960 0.000 0.000 0.153 10 G HA3 0.530 4.490 3.960 0.000 0.000 0.153 10 G C -0.863 174.127 174.900 0.150 0.000 1.216 10 G CA -0.446 44.719 45.100 0.108 0.000 0.943 10 G HN 0.134 nan 8.290 nan 0.000 0.611 11 V N 0.397 120.380 119.914 0.115 0.000 2.465 11 V HA 0.467 4.587 4.120 0.000 0.000 0.279 11 V C -0.247 175.914 176.094 0.111 0.000 1.045 11 V CA -0.348 62.019 62.300 0.112 0.000 0.938 11 V CB 1.145 33.006 31.823 0.064 0.000 0.986 11 V HN 0.334 nan 8.190 nan 0.000 0.467 12 V N 7.692 127.700 119.914 0.156 0.000 2.495 12 V HA 0.443 4.563 4.120 0.000 0.000 0.298 12 V C -2.324 173.807 176.094 0.063 0.000 1.031 12 V CA -1.998 60.404 62.300 0.168 0.000 0.871 12 V CB 2.247 34.288 31.823 0.363 0.000 0.988 12 V HN 0.729 nan 8.190 nan 0.000 0.432 13 P HA 0.451 nan 4.420 nan 0.000 0.275 13 P C -0.907 176.375 177.300 -0.029 0.000 1.227 13 P CA 0.024 63.113 63.100 -0.018 0.000 0.781 13 P CB 0.989 32.687 31.700 -0.003 0.000 0.906 14 I N 2.310 122.828 120.570 -0.088 0.000 2.785 14 I HA 0.452 4.622 4.170 0.000 0.000 0.302 14 I C -0.492 175.577 176.117 -0.080 0.000 1.069 14 I CA -1.036 60.214 61.300 -0.083 0.000 1.045 14 I CB 2.161 40.068 38.000 -0.155 0.000 1.236 14 I HN 0.122 nan 8.210 nan 0.000 0.429 15 L N 5.421 126.617 121.223 -0.045 0.000 2.401 15 L HA 0.751 5.091 4.340 0.000 0.000 0.266 15 L C -1.164 175.720 176.870 0.024 0.000 0.991 15 L CA -0.520 54.305 54.840 -0.025 0.000 0.818 15 L CB 2.161 44.210 42.059 -0.016 0.000 1.321 15 L HN 0.292 nan 8.230 nan 0.000 0.413 16 V N 2.739 122.694 119.914 0.068 0.000 2.709 16 V HA 0.679 4.799 4.120 0.000 0.000 0.308 16 V C -1.048 175.134 176.094 0.148 0.000 1.062 16 V CA -0.698 61.694 62.300 0.152 0.000 0.901 16 V CB 1.980 33.994 31.823 0.319 0.000 1.003 16 V HN 0.613 nan 8.190 nan 0.000 0.425 17 E N 3.669 123.938 120.200 0.115 0.000 2.255 17 E HA 0.568 4.918 4.350 0.000 0.000 0.256 17 E C -1.472 175.166 176.600 0.065 0.000 0.887 17 E CA -0.550 55.901 56.400 0.086 0.000 0.782 17 E CB 2.496 32.224 29.700 0.047 0.000 1.214 17 E HN 0.556 nan 8.360 nan 0.000 0.417 18 L N 2.664 123.923 121.223 0.058 0.000 2.362 18 L HA 0.560 4.900 4.340 0.000 0.000 0.275 18 L C -1.045 175.761 176.870 -0.107 0.000 0.998 18 L CA -0.239 54.596 54.840 -0.008 0.000 0.820 18 L CB 1.543 43.610 42.059 0.014 0.000 1.270 18 L HN 0.196 nan 8.230 nan 0.000 0.415 19 D N 4.221 124.527 120.400 -0.157 0.000 2.408 19 D HA 0.678 5.318 4.640 0.000 0.000 0.243 19 D C -0.487 175.564 176.300 -0.415 0.000 1.075 19 D CA -0.113 53.731 54.000 -0.260 0.000 0.832 19 D CB 2.184 42.889 40.800 -0.158 0.000 1.162 19 D HN 0.841 nan 8.370 nan 0.000 0.515 20 G N 0.828 109.144 108.800 -0.806 0.000 2.619 20 G HA2 0.442 4.402 3.960 0.000 0.000 0.296 20 G HA3 0.442 4.402 3.960 0.000 0.000 0.296 20 G C -1.574 172.937 174.900 -0.648 0.000 1.334 20 G CA -0.437 44.153 45.100 -0.851 0.000 0.934 20 G HN 0.282 nan 8.290 nan 0.000 0.476 21 D N 0.050 120.341 120.400 -0.181 0.000 2.863 21 D HA 0.482 5.122 4.640 0.000 0.000 0.245 21 D C -1.246 175.151 176.300 0.162 0.000 1.211 21 D CA -0.244 53.806 54.000 0.083 0.000 0.888 21 D CB 2.291 43.116 40.800 0.042 0.000 1.483 21 D HN 0.164 nan 8.370 nan 0.000 0.533 22 V N 4.560 124.629 119.914 0.258 0.000 2.443 22 V HA 0.266 4.386 4.120 0.000 0.000 0.293 22 V C 0.203 176.400 176.094 0.173 0.000 1.021 22 V CA -0.787 61.584 62.300 0.118 0.000 0.848 22 V CB 1.309 33.052 31.823 -0.133 0.000 0.998 22 V HN 0.683 nan 8.190 nan 0.000 0.424 23 N N 4.090 122.923 118.700 0.222 0.000 2.696 23 N HA -0.228 4.512 4.740 0.000 0.000 0.249 23 N C 1.159 176.896 175.510 0.378 0.000 1.090 23 N CA 1.982 55.183 53.050 0.252 0.000 0.716 23 N CB -0.994 37.593 38.487 0.165 0.000 1.020 23 N HN 1.456 nan 8.380 nan 0.000 0.548 24 G N -2.360 106.609 108.800 0.282 0.000 2.234 24 G HA2 -0.314 3.646 3.960 0.000 0.000 0.235 24 G HA3 -0.314 3.646 3.960 0.000 0.000 0.235 24 G C -0.341 174.609 174.900 0.083 0.000 0.997 24 G CA 0.231 45.406 45.100 0.125 0.000 0.623 24 G HN 0.661 nan 8.290 nan 0.000 0.514 25 H N 1.901 121.002 119.070 0.051 0.000 2.668 25 H HA 0.587 5.143 4.556 0.000 0.000 0.303 25 H C 0.522 175.975 175.328 0.210 0.000 1.074 25 H CA -0.185 55.907 56.048 0.074 0.000 1.406 25 H CB 0.744 30.502 29.762 -0.007 0.000 1.442 25 H HN 0.265 nan 8.280 nan 0.000 0.482 26 K N 3.754 124.311 120.400 0.262 0.000 2.143 26 K HA 0.478 4.798 4.320 0.000 0.000 0.272 26 K C -0.674 176.117 176.600 0.318 0.000 1.001 26 K CA -0.568 55.831 56.287 0.188 0.000 0.915 26 K CB 1.327 33.850 32.500 0.040 0.000 1.047 26 K HN 0.569 nan 8.250 nan 0.000 0.458 27 F N -2.642 117.287 119.950 -0.036 0.000 2.770 27 F HA 0.470 4.997 4.527 0.000 0.000 0.313 27 F C -1.270 174.509 175.800 -0.035 0.000 1.154 27 F CA -1.030 56.943 58.000 -0.044 0.000 0.923 27 F CB 1.218 40.167 39.000 -0.084 0.000 1.301 27 F HN 0.251 nan 8.300 nan 0.000 0.449 28 S N 0.982 116.662 115.700 -0.033 0.000 2.548 28 S HA 0.783 5.253 4.470 0.000 0.000 0.276 28 S C -1.589 173.065 174.600 0.090 0.000 1.129 28 S CA -0.723 57.440 58.200 -0.062 0.000 0.931 28 S CB 2.112 65.297 63.200 -0.024 0.000 1.068 28 S HN 0.659 nan 8.310 nan 0.000 0.480 29 V N 2.726 122.702 119.914 0.105 0.000 2.487 29 V HA 0.599 4.719 4.120 0.000 0.000 0.298 29 V C -0.443 175.796 176.094 0.243 0.000 1.028 29 V CA -0.497 61.957 62.300 0.257 0.000 0.860 29 V CB 2.035 34.091 31.823 0.388 0.000 0.991 29 V HN 0.877 nan 8.190 nan 0.000 0.427 30 S N 2.785 118.651 115.700 0.276 0.000 2.473 30 S HA 0.864 5.334 4.470 0.000 0.000 0.307 30 S C 0.181 174.921 174.600 0.232 0.000 1.094 30 S CA -0.509 57.817 58.200 0.209 0.000 1.070 30 S CB 1.828 65.102 63.200 0.124 0.000 1.019 30 S HN 1.086 nan 8.310 nan 0.000 0.480 31 G N 1.247 110.144 108.800 0.161 0.000 2.619 31 G HA2 0.720 4.680 3.960 0.000 0.000 0.296 31 G HA3 0.720 4.680 3.960 0.000 0.000 0.296 31 G C -1.617 173.173 174.900 -0.184 0.000 1.334 31 G CA -0.576 44.467 45.100 -0.095 0.000 0.934 31 G HN 0.566 nan 8.290 nan 0.000 0.476 32 E N -1.043 118.958 120.200 -0.331 0.000 2.366 32 E HA 0.651 5.001 4.350 0.000 0.000 0.278 32 E C -0.131 176.306 176.600 -0.271 0.000 0.923 32 E CA -0.467 55.801 56.400 -0.221 0.000 0.761 32 E CB 2.748 32.358 29.700 -0.151 0.000 1.231 32 E HN 1.035 nan 8.360 nan 0.000 0.443 33 G N 1.514 110.187 108.800 -0.212 0.000 2.356 33 G HA2 0.319 4.279 3.960 0.000 0.000 0.281 33 G HA3 0.319 4.279 3.960 0.000 0.000 0.281 33 G C -1.675 173.105 174.900 -0.199 0.000 1.246 33 G CA -0.652 44.316 45.100 -0.220 0.000 0.889 33 G HN 0.536 nan 8.290 nan 0.000 0.486 34 E N -1.258 118.806 120.200 -0.227 0.000 2.408 34 E HA 0.651 5.001 4.350 0.000 0.000 0.275 34 E C -0.369 176.007 176.600 -0.373 0.000 0.935 34 E CA -1.045 55.215 56.400 -0.234 0.000 0.775 34 E CB 2.229 31.851 29.700 -0.129 0.000 1.277 34 E HN 1.039 nan 8.360 nan 0.000 0.455 35 G N 0.366 108.866 108.800 -0.501 0.000 2.452 35 G HA2 0.451 4.411 3.960 0.000 0.000 0.324 35 G HA3 0.451 4.411 3.960 0.000 0.000 0.324 35 G C -1.368 173.515 174.900 -0.028 0.000 1.214 35 G CA -0.452 44.195 45.100 -0.754 0.000 0.947 35 G HN 0.495 nan 8.290 nan 0.000 0.478 36 D N 1.283 121.753 120.400 0.116 0.000 2.405 36 D HA 0.386 5.026 4.640 0.000 0.000 0.264 36 D C 1.255 177.741 176.300 0.310 0.000 1.240 36 D CA -0.080 54.075 54.000 0.259 0.000 0.893 36 D CB 1.017 41.932 40.800 0.192 0.000 1.198 36 D HN 0.362 nan 8.370 nan 0.000 0.514 37 A N 2.030 125.109 122.820 0.431 0.000 2.032 37 A HA -0.195 4.125 4.320 0.000 0.000 0.221 37 A C 1.993 179.658 177.584 0.134 0.000 1.165 37 A CA 2.026 54.232 52.037 0.282 0.000 0.645 37 A CB -0.574 18.571 19.000 0.241 0.000 0.807 37 A HN 0.537 nan 8.150 nan 0.000 0.453 38 T N -1.694 112.924 114.554 0.106 0.000 2.737 38 T HA -0.191 4.159 4.350 0.000 0.000 0.269 38 T C 1.404 175.910 174.700 -0.323 0.000 1.040 38 T CA 1.985 64.022 62.100 -0.105 0.000 1.142 38 T CB -0.367 68.423 68.868 -0.130 0.000 0.861 38 T HN 0.648 nan 8.240 nan 0.000 0.456 39 Y N -0.026 120.346 120.300 0.121 0.000 2.449 39 Y HA 0.393 4.943 4.550 0.000 0.000 0.254 39 Y C 1.895 177.880 175.900 0.142 0.000 1.140 39 Y CA -0.166 58.011 58.100 0.128 0.000 1.272 39 Y CB 0.209 38.755 38.460 0.144 0.000 1.114 39 Y HN 0.309 nan 8.280 nan 0.000 0.525 40 G N 0.984 109.897 108.800 0.188 0.000 2.153 40 G HA2 -0.339 3.621 3.960 0.000 0.000 0.252 40 G HA3 -0.339 3.621 3.960 0.000 0.000 0.252 40 G C 0.264 175.200 174.900 0.059 0.000 0.994 40 G CA 0.291 45.473 45.100 0.136 0.000 0.698 40 G HN 0.314 nan 8.290 nan 0.000 0.521 41 K N -0.256 120.146 120.400 0.004 0.000 2.156 41 K HA 0.735 5.055 4.320 0.000 0.000 0.271 41 K C -0.101 176.328 176.600 -0.285 0.000 0.995 41 K CA -0.707 55.359 56.287 -0.368 0.000 0.890 41 K CB 0.566 32.965 32.500 -0.169 0.000 1.073 41 K HN 0.160 nan 8.250 nan 0.000 0.454 42 L N 1.978 122.955 121.223 -0.410 0.000 2.381 42 L HA 0.443 4.783 4.340 0.000 0.000 0.268 42 L C -0.323 176.353 176.870 -0.323 0.000 0.997 42 L CA -0.709 53.920 54.840 -0.351 0.000 0.818 42 L CB 2.213 44.099 42.059 -0.288 0.000 1.310 42 L HN 0.548 nan 8.230 nan 0.000 0.416 43 T N 3.838 118.227 114.554 -0.275 0.000 2.890 43 T HA 0.775 5.125 4.350 0.000 0.000 0.295 43 T C -1.098 173.461 174.700 -0.236 0.000 0.993 43 T CA -0.225 61.743 62.100 -0.220 0.000 0.979 43 T CB 0.352 69.118 68.868 -0.170 0.000 0.967 43 T HN 0.417 nan 8.240 nan 0.000 0.441 44 L N 3.688 124.763 121.223 -0.245 0.000 2.393 44 L HA 0.676 5.016 4.340 0.000 0.000 0.260 44 L C -0.713 175.879 176.870 -0.465 0.000 1.002 44 L CA -1.136 53.462 54.840 -0.402 0.000 0.818 44 L CB 2.709 44.470 42.059 -0.497 0.000 1.369 44 L HN 0.509 nan 8.230 nan 0.000 0.412 45 K N 1.614 121.665 120.400 -0.582 0.000 2.397 45 K HA 0.661 4.981 4.320 0.000 0.000 0.253 45 K C -1.831 174.367 176.600 -0.671 0.000 0.932 45 K CA -0.364 55.643 56.287 -0.466 0.000 0.795 45 K CB 1.359 33.736 32.500 -0.206 0.000 1.159 45 K HN 0.313 nan 8.250 nan 0.000 0.424 46 F N 3.898 123.787 119.950 -0.101 0.000 2.522 46 F HA 0.584 5.111 4.527 0.000 0.000 0.324 46 F C -0.254 175.541 175.800 -0.008 0.000 1.077 46 F CA -1.011 56.949 58.000 -0.066 0.000 0.944 46 F CB 1.571 40.467 39.000 -0.173 0.000 1.175 46 F HN 0.321 nan 8.300 nan 0.000 0.468 47 I N 0.628 121.426 120.570 0.379 0.000 2.894 47 I HA 0.314 4.484 4.170 0.000 0.000 0.302 47 I C -0.639 175.776 176.117 0.497 0.000 1.188 47 I CA -0.333 61.221 61.300 0.424 0.000 1.014 47 I CB 2.420 40.560 38.000 0.233 0.000 1.242 47 I HN 0.474 nan 8.210 nan 0.000 0.430 48 S N 1.688 117.688 115.700 0.500 0.000 2.523 48 S HA 0.372 4.842 4.470 0.000 0.000 0.275 48 S C 0.633 175.358 174.600 0.209 0.000 1.281 48 S CA 0.195 58.587 58.200 0.320 0.000 1.050 48 S CB 0.297 63.628 63.200 0.219 0.000 0.937 48 S HN 0.719 nan 8.310 nan 0.000 0.492 49 T N 0.285 114.935 114.554 0.159 0.000 3.215 49 T HA 0.218 4.568 4.350 0.000 0.000 0.271 49 T C 0.670 175.421 174.700 0.086 0.000 1.012 49 T CA 0.131 62.298 62.100 0.111 0.000 0.899 49 T CB -0.273 68.648 68.868 0.088 0.000 1.089 49 T HN 0.646 nan 8.240 nan 0.000 0.552 50 T N -2.310 112.302 114.554 0.095 0.000 3.332 50 T HA 0.603 4.953 4.350 0.000 0.000 0.304 50 T C 1.037 175.777 174.700 0.067 0.000 0.971 50 T CA -0.016 62.131 62.100 0.078 0.000 0.954 50 T CB 0.130 69.053 68.868 0.093 0.000 1.175 50 T HN 1.133 nan 8.240 nan 0.000 0.519 51 G N 1.710 110.550 108.800 0.067 0.000 2.760 51 G HA2 -0.022 3.938 3.960 0.000 0.000 0.246 51 G HA3 -0.022 3.938 3.960 0.000 0.000 0.246 51 G C -0.358 174.551 174.900 0.015 0.000 1.359 51 G CA -0.554 44.572 45.100 0.044 0.000 0.861 51 G HN 0.739 nan 8.290 nan 0.000 0.541 52 K N -0.400 119.993 120.400 -0.012 0.000 2.510 52 K HA 0.083 4.403 4.320 0.000 0.000 0.272 52 K C 1.260 177.790 176.600 -0.118 0.000 1.025 52 K CA 0.796 57.038 56.287 -0.074 0.000 1.134 52 K CB -0.700 31.744 32.500 -0.094 0.000 0.827 52 K HN 0.779 nan 8.250 nan 0.000 0.485 53 L N 7.443 128.525 121.223 -0.235 0.000 2.453 53 L HA 0.176 4.516 4.340 0.000 0.000 0.272 53 L C -0.841 175.848 176.870 -0.302 0.000 1.182 53 L CA -1.491 53.125 54.840 -0.374 0.000 0.858 53 L CB 1.104 42.777 42.059 -0.643 0.000 1.120 53 L HN 0.661 nan 8.230 nan 0.000 0.474 54 P HA -0.060 nan 4.420 nan 0.000 0.223 54 P C -0.021 176.959 177.300 -0.533 0.000 1.151 54 P CA 0.742 63.595 63.100 -0.412 0.000 0.787 54 P CB 0.015 31.371 31.700 -0.573 0.000 0.788 55 V N -5.394 114.163 119.914 -0.596 0.000 2.960 55 V HA 0.675 4.795 4.120 0.000 0.000 0.315 55 V C -3.010 172.926 176.094 -0.262 0.000 1.087 55 V CA -3.434 58.527 62.300 -0.565 0.000 0.982 55 V CB 1.275 32.739 31.823 -0.599 0.000 1.039 55 V HN -0.315 nan 8.190 nan 0.000 0.437 56 P HA 0.153 nan 4.420 nan 0.000 0.267 56 P C 0.129 177.467 177.300 0.064 0.000 1.205 56 P CA 0.212 63.352 63.100 0.067 0.000 0.765 56 P CB 0.317 32.048 31.700 0.053 0.000 0.828 57 W N 4.405 125.766 121.300 0.101 0.000 2.304 57 W HA -0.195 4.465 4.660 0.000 0.000 0.315 57 W C -0.569 176.036 176.519 0.144 0.000 1.233 57 W CA 1.206 58.630 57.345 0.132 0.000 1.261 57 W CB -2.312 27.288 29.460 0.234 0.000 1.150 57 W HN 0.511 nan 8.180 nan 0.000 0.494 58 P HA -0.194 nan 4.420 nan 0.000 0.218 58 P C 1.510 179.041 177.300 0.385 0.000 1.148 58 P CA 2.746 66.090 63.100 0.406 0.000 0.822 58 P CB -0.679 31.271 31.700 0.418 0.000 0.784 59 T N -3.768 110.882 114.554 0.161 0.000 3.113 59 T HA -0.001 4.349 4.350 0.000 0.000 0.263 59 T C 1.456 176.437 174.700 0.468 0.000 1.143 59 T CA 0.704 62.961 62.100 0.262 0.000 1.090 59 T CB -0.980 67.887 68.868 -0.001 0.000 0.922 59 T HN 0.082 nan 8.240 nan 0.000 0.521 60 L N 0.133 121.577 121.223 0.369 0.000 2.616 60 L HA 0.248 4.588 4.340 0.000 0.000 0.229 60 L C 2.403 179.406 176.870 0.221 0.000 1.110 60 L CA -0.160 54.873 54.840 0.322 0.000 0.884 60 L CB -0.047 42.159 42.059 0.245 0.000 1.115 60 L HN 0.119 nan 8.230 nan 0.000 0.481 61 V N 0.647 120.695 119.914 0.222 0.000 2.219 61 V HA -0.353 3.767 4.120 0.000 0.000 0.248 61 V C 2.756 178.901 176.094 0.084 0.000 1.053 61 V CA 2.855 65.177 62.300 0.037 0.000 1.009 61 V CB -0.968 30.758 31.823 -0.162 0.000 0.636 61 V HN 0.670 nan 8.190 nan 0.000 0.445 62 T N -3.139 111.570 114.554 0.258 0.000 2.849 62 T HA -0.209 4.141 4.350 0.000 0.000 0.270 62 T C 1.675 176.537 174.700 0.270 0.000 1.066 62 T CA 1.987 64.253 62.100 0.277 0.000 1.130 62 T CB -0.627 68.536 68.868 0.492 0.000 0.864 62 T HN 0.485 nan 8.240 nan 0.000 0.481 63 T N 1.742 116.461 114.554 0.275 0.000 2.851 63 T HA 0.284 4.634 4.350 0.000 0.000 0.262 63 T C 0.993 175.774 174.700 0.134 0.000 1.043 63 T CA 0.284 62.519 62.100 0.225 0.000 1.140 63 T CB -0.341 68.668 68.868 0.235 0.000 0.872 63 T HN 0.317 nan 8.240 nan 0.000 0.446 69 Q N 0.488 120.250 119.800 -0.064 0.000 2.439 69 Q HA -0.121 4.219 4.340 0.000 0.000 0.211 69 Q C 2.097 177.683 176.000 -0.691 0.000 0.978 69 Q CA 2.018 57.498 55.803 -0.538 0.000 0.897 69 Q CB -0.055 28.001 28.738 -1.137 0.000 0.956 69 Q HN 1.138 nan 8.270 nan 0.000 0.483 70 C N -1.649 117.466 119.300 -0.309 0.000 2.437 70 C HA 0.012 4.472 4.460 0.000 0.000 0.283 70 C C 1.791 176.384 174.990 -0.662 0.000 1.424 70 C CA -0.360 58.419 59.018 -0.398 0.000 1.782 70 C CB -1.360 26.164 27.740 -0.360 0.000 1.833 70 C HN 0.254 nan 8.230 nan 0.000 0.532 71 F N 2.309 122.152 119.950 -0.179 0.000 2.802 71 F HA 0.142 4.669 4.527 0.000 0.000 0.300 71 F C 1.736 177.484 175.800 -0.087 0.000 1.168 71 F CA 0.269 58.216 58.000 -0.088 0.000 1.433 71 F CB -0.567 38.436 39.000 0.004 0.000 1.115 71 F HN 0.062 nan 8.300 nan 0.000 0.582 72 S N 0.576 116.253 115.700 -0.038 0.000 2.566 72 S HA 0.032 4.502 4.470 0.000 0.000 0.280 72 S C 0.531 175.156 174.600 0.041 0.000 1.343 72 S CA -0.446 57.739 58.200 -0.025 0.000 1.036 72 S CB 0.426 63.591 63.200 -0.059 0.000 0.866 72 S HN 0.260 nan 8.310 nan 0.000 0.526 73 R N 1.906 122.400 120.500 -0.010 0.000 2.204 73 R HA 0.218 4.558 4.340 0.000 0.000 0.341 73 R C -1.669 174.583 176.300 -0.080 0.000 1.035 73 R CA -0.214 55.888 56.100 0.003 0.000 0.887 73 R CB 0.100 30.391 30.300 -0.015 0.000 1.114 73 R HN 0.565 nan 8.270 nan 0.000 0.473 74 Y N 6.860 127.119 120.300 -0.068 0.000 2.404 74 Y HA 0.280 4.830 4.550 0.000 0.000 0.344 74 Y C -1.702 174.125 175.900 -0.120 0.000 0.970 74 Y CA -2.270 55.775 58.100 -0.091 0.000 1.180 74 Y CB 1.016 39.425 38.460 -0.084 0.000 1.138 74 Y HN 0.610 nan 8.280 nan 0.000 0.510 75 P HA -0.159 nan 4.420 nan 0.000 0.270 75 P C 0.745 178.006 177.300 -0.066 0.000 1.216 75 P CA 0.291 63.358 63.100 -0.054 0.000 0.788 75 P CB 0.947 32.615 31.700 -0.054 0.000 0.883 76 D N 0.190 120.617 120.400 0.046 0.000 2.116 76 D HA -0.202 4.438 4.640 0.000 0.000 0.193 76 D C 1.463 177.785 176.300 0.037 0.000 0.998 76 D CA 1.414 55.445 54.000 0.051 0.000 0.836 76 D CB -0.203 40.631 40.800 0.057 0.000 0.951 76 D HN 0.627 nan 8.370 nan 0.000 0.449 77 H N -0.611 118.476 119.070 0.029 0.000 2.556 77 H HA 0.084 4.640 4.556 0.000 0.000 0.268 77 H C 1.547 176.920 175.328 0.076 0.000 0.996 77 H CA 0.260 56.331 56.048 0.038 0.000 1.157 77 H CB -0.259 29.525 29.762 0.036 0.000 1.355 77 H HN 0.235 nan 8.280 nan 0.000 0.597 78 M N 0.388 119.693 119.600 -0.492 0.000 2.491 78 M HA 0.061 4.541 4.480 0.000 0.000 0.259 78 M C 1.597 177.892 176.300 -0.008 0.000 1.163 78 M CA -0.025 55.162 55.300 -0.188 0.000 1.109 78 M CB 0.389 32.809 32.600 -0.300 0.000 1.353 78 M HN 0.000 nan 8.290 nan 0.000 0.500 79 K N 0.484 120.840 120.400 -0.073 0.000 2.318 79 K HA -0.212 4.108 4.320 0.000 0.000 0.204 79 K C 1.895 178.336 176.600 -0.265 0.000 1.044 79 K CA 1.813 58.019 56.287 -0.136 0.000 0.932 79 K CB -0.997 31.448 32.500 -0.092 0.000 0.734 79 K HN 0.489 nan 8.250 nan 0.000 0.473 80 R N 1.588 121.865 120.500 -0.372 0.000 2.323 80 R HA -0.050 4.290 4.340 0.000 0.000 0.198 80 R C 0.998 176.864 176.300 -0.724 0.000 0.988 80 R CA 0.827 56.603 56.100 -0.540 0.000 1.041 80 R CB -1.038 28.915 30.300 -0.579 0.000 0.926 80 R HN 0.426 nan 8.270 nan 0.000 0.476 81 H N -1.227 117.712 119.070 -0.218 0.000 2.662 81 H HA 0.134 4.690 4.556 0.000 0.000 0.268 81 H C -0.776 174.350 175.328 -0.336 0.000 1.152 81 H CA -0.616 55.296 56.048 -0.226 0.000 1.072 81 H CB 0.614 30.201 29.762 -0.291 0.000 1.660 81 H HN 0.429 nan 8.280 nan 0.000 0.584 82 D N 0.989 121.046 120.400 -0.571 0.000 2.564 82 D HA -0.042 4.598 4.640 0.000 0.000 0.226 82 D C 1.191 177.300 176.300 -0.318 0.000 1.149 82 D CA -0.639 52.886 54.000 -0.793 0.000 0.994 82 D CB -0.519 39.392 40.800 -1.482 0.000 1.029 82 D HN 0.059 nan 8.370 nan 0.000 0.517 83 F N 3.000 122.725 119.950 -0.376 0.000 2.120 83 F HA -0.225 4.302 4.527 0.000 0.000 0.300 83 F C 1.090 176.689 175.800 -0.336 0.000 1.095 83 F CA 1.576 59.352 58.000 -0.374 0.000 1.249 83 F CB -0.346 38.341 39.000 -0.522 0.000 0.995 83 F HN 0.239 nan 8.300 nan 0.000 0.480 84 F N 1.046 120.906 119.950 -0.149 0.000 2.043 84 F HA -0.240 4.287 4.527 0.000 0.000 0.297 84 F C 2.414 178.084 175.800 -0.217 0.000 1.121 84 F CA 2.067 59.957 58.000 -0.183 0.000 1.199 84 F CB -1.206 37.795 39.000 0.002 0.000 0.968 84 F HN -0.141 nan 8.300 nan 0.000 0.478 85 K N 0.446 120.781 120.400 -0.108 0.000 2.155 85 K HA -0.106 4.214 4.320 0.000 0.000 0.203 85 K C 2.334 178.881 176.600 -0.089 0.000 1.052 85 K CA 1.319 57.506 56.287 -0.167 0.000 0.948 85 K CB -0.474 31.831 32.500 -0.325 0.000 0.728 85 K HN 0.344 nan 8.250 nan 0.000 0.448 86 S N 1.662 117.239 115.700 -0.205 0.000 2.374 86 S HA -0.211 4.259 4.470 0.000 0.000 0.227 86 S C 2.212 176.693 174.600 -0.198 0.000 1.037 86 S CA 1.315 59.392 58.200 -0.205 0.000 1.024 86 S CB -0.365 62.700 63.200 -0.225 0.000 0.861 86 S HN 0.307 nan 8.310 nan 0.000 0.456 87 A N 1.167 123.797 122.820 -0.316 0.000 2.209 87 A HA 0.320 4.640 4.320 0.000 0.000 0.212 87 A C 1.066 178.649 177.584 -0.002 0.000 1.158 87 A CA 0.434 52.351 52.037 -0.199 0.000 0.742 87 A CB -0.459 18.378 19.000 -0.272 0.000 0.790 87 A HN 0.527 nan 8.150 nan 0.000 0.472 88 M N -0.616 119.026 119.600 0.070 0.000 2.283 88 M HA 0.250 4.730 4.480 0.000 0.000 0.314 88 M C -1.734 174.610 176.300 0.073 0.000 1.153 88 M CA -2.560 52.847 55.300 0.177 0.000 1.084 88 M CB 0.083 32.938 32.600 0.425 0.000 1.468 88 M HN -0.097 nan 8.290 nan 0.000 0.474 89 P HA 0.016 nan 4.420 nan 0.000 0.240 89 P C 0.410 177.812 177.300 0.170 0.000 1.190 89 P CA 0.833 64.030 63.100 0.162 0.000 0.781 89 P CB 0.164 31.848 31.700 -0.027 0.000 0.931 90 E N 0.401 120.651 120.200 0.084 0.000 2.110 90 E HA 0.118 4.468 4.350 0.000 0.000 0.193 90 E C 1.508 178.140 176.600 0.053 0.000 0.988 90 E CA 1.202 57.639 56.400 0.061 0.000 0.804 90 E CB -1.065 28.660 29.700 0.042 0.000 0.745 90 E HN 0.300 nan 8.360 nan 0.000 0.458 91 G N -0.323 108.508 108.800 0.051 0.000 2.615 91 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 91 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 91 G C -0.828 174.079 174.900 0.010 0.000 1.339 91 G CA -0.354 44.720 45.100 -0.043 0.000 0.884 91 G HN 0.366 nan 8.290 nan 0.000 0.559 92 Y N -3.800 116.569 120.300 0.114 0.000 2.655 92 Y HA 0.771 5.321 4.550 0.000 0.000 0.336 92 Y C -0.370 175.626 175.900 0.161 0.000 1.154 92 Y CA -1.483 56.715 58.100 0.162 0.000 1.055 92 Y CB 0.876 39.500 38.460 0.273 0.000 1.295 92 Y HN 0.847 nan 8.280 nan 0.000 0.465 93 V N 2.320 122.496 119.914 0.438 0.000 2.427 93 V HA 0.422 4.542 4.120 0.000 0.000 0.286 93 V C -0.673 175.669 176.094 0.413 0.000 1.034 93 V CA -0.474 62.020 62.300 0.323 0.000 0.893 93 V CB 1.380 33.324 31.823 0.202 0.000 0.982 93 V HN 0.817 nan 8.190 nan 0.000 0.452 94 Q N 4.909 124.934 119.800 0.376 0.000 2.327 94 Q HA 0.532 4.872 4.340 0.000 0.000 0.270 94 Q C -0.778 175.352 176.000 0.216 0.000 1.022 94 Q CA -0.571 55.426 55.803 0.322 0.000 0.773 94 Q CB 1.484 30.472 28.738 0.418 0.000 1.251 94 Q HN 0.889 nan 8.270 nan 0.000 0.457 95 E N 3.899 124.199 120.200 0.167 0.000 2.343 95 E HA 0.668 5.018 4.350 0.000 0.000 0.270 95 E C -0.971 175.703 176.600 0.123 0.000 0.895 95 E CA -1.112 55.367 56.400 0.132 0.000 0.767 95 E CB 2.370 32.129 29.700 0.099 0.000 1.248 95 E HN 0.473 nan 8.360 nan 0.000 0.440 96 R N 0.288 120.850 120.500 0.103 0.000 2.836 96 R HA 0.548 4.888 4.340 0.000 0.000 0.269 96 R C -1.104 175.202 176.300 0.009 0.000 1.010 96 R CA -0.977 55.170 56.100 0.079 0.000 0.930 96 R CB 2.626 32.983 30.300 0.096 0.000 1.218 96 R HN 0.632 nan 8.270 nan 0.000 0.473 97 T N 2.017 116.540 114.554 -0.051 0.000 2.847 97 T HA 0.498 4.848 4.350 0.000 0.000 0.291 97 T C -0.157 174.333 174.700 -0.350 0.000 0.998 97 T CA -0.500 61.458 62.100 -0.237 0.000 0.967 97 T CB 0.908 69.556 68.868 -0.367 0.000 0.954 97 T HN 0.310 nan 8.240 nan 0.000 0.441 98 I N 3.469 123.781 120.570 -0.430 0.000 2.355 98 I HA 0.422 4.592 4.170 0.000 0.000 0.288 98 I C -0.886 174.846 176.117 -0.640 0.000 0.999 98 I CA -0.795 60.121 61.300 -0.639 0.000 1.163 98 I CB 1.046 38.620 38.000 -0.710 0.000 1.316 98 I HN 0.541 nan 8.210 nan 0.000 0.454 99 F N 6.126 125.842 119.950 -0.389 0.000 2.361 99 F HA 0.401 4.928 4.527 0.000 0.000 0.364 99 F C -0.118 175.446 175.800 -0.393 0.000 1.120 99 F CA -0.552 57.293 58.000 -0.259 0.000 1.102 99 F CB 0.441 39.373 39.000 -0.114 0.000 1.183 99 F HN 0.217 nan 8.300 nan 0.000 0.476 100 F N 2.672 122.645 119.950 0.038 0.000 2.471 100 F HA 0.213 4.740 4.527 0.000 0.000 0.365 100 F C 0.753 176.580 175.800 0.045 0.000 1.095 100 F CA -1.009 57.018 58.000 0.046 0.000 1.174 100 F CB 0.373 39.417 39.000 0.073 0.000 1.105 100 F HN 0.343 nan 8.300 nan 0.000 0.535 101 K N 3.694 124.186 120.400 0.153 0.000 2.530 101 K HA -0.092 4.228 4.320 0.000 0.000 0.280 101 K C 0.341 177.001 176.600 0.100 0.000 1.004 101 K CA 0.483 56.828 56.287 0.097 0.000 1.071 101 K CB 0.085 32.623 32.500 0.064 0.000 0.876 101 K HN 0.709 nan 8.250 nan 0.000 0.487 102 D N 1.374 121.807 120.400 0.055 0.000 2.882 102 D HA -0.244 4.396 4.640 0.000 0.000 0.229 102 D C -0.253 176.068 176.300 0.036 0.000 1.167 102 D CA 1.469 55.490 54.000 0.035 0.000 0.759 102 D CB -0.692 40.126 40.800 0.031 0.000 1.088 102 D HN 0.704 nan 8.370 nan 0.000 0.425 103 D N -1.755 118.672 120.400 0.043 0.000 3.009 103 D HA 0.542 5.182 4.640 0.000 0.000 0.318 103 D C 0.618 176.818 176.300 -0.166 0.000 1.273 103 D CA 0.228 54.225 54.000 -0.004 0.000 1.001 103 D CB 0.548 41.406 40.800 0.097 0.000 1.411 103 D HN -0.017 nan 8.370 nan 0.000 0.577 104 G N -0.665 107.775 108.800 -0.599 0.000 2.631 104 G HA2 0.435 4.395 3.960 0.000 0.000 0.271 104 G HA3 0.435 4.395 3.960 0.000 0.000 0.271 104 G C -0.258 174.052 174.900 -0.984 0.000 1.302 104 G CA -0.046 44.107 45.100 -1.577 0.000 1.002 104 G HN 0.692 nan 8.290 nan 0.000 0.519 105 N N -2.838 115.410 118.700 -0.753 0.000 2.455 105 N HA 0.504 5.244 4.740 0.000 0.000 0.278 105 N C -1.807 174.070 175.510 0.612 0.000 1.291 105 N CA -0.901 52.193 53.050 0.072 0.000 0.780 105 N CB 1.397 39.797 38.487 -0.145 0.000 1.520 105 N HN 0.332 nan 8.380 nan 0.000 0.486 106 Y N -0.383 120.111 120.300 0.324 0.000 2.468 106 Y HA 0.567 5.117 4.550 0.000 0.000 0.342 106 Y C -0.309 175.586 175.900 -0.009 0.000 1.021 106 Y CA -1.136 57.104 58.100 0.234 0.000 1.079 106 Y CB 1.924 40.559 38.460 0.292 0.000 1.226 106 Y HN 0.460 nan 8.280 nan 0.000 0.460 107 K N 1.859 122.346 120.400 0.146 0.000 2.541 107 K HA 0.562 4.882 4.320 0.000 0.000 0.250 107 K C -0.873 175.754 176.600 0.044 0.000 0.950 107 K CA -0.687 55.623 56.287 0.038 0.000 0.805 107 K CB 2.339 34.835 32.500 -0.008 0.000 1.166 107 K HN 0.743 nan 8.250 nan 0.000 0.430 108 T N -0.273 114.313 114.554 0.053 0.000 2.906 108 T HA 0.555 4.905 4.350 0.000 0.000 0.295 108 T C -0.683 174.057 174.700 0.066 0.000 1.061 108 T CA -1.013 61.120 62.100 0.055 0.000 1.000 108 T CB 2.313 71.235 68.868 0.090 0.000 1.103 108 T HN 0.531 nan 8.240 nan 0.000 0.486 109 R N 0.793 121.329 120.500 0.058 0.000 2.621 109 R HA 0.759 5.099 4.340 0.000 0.000 0.284 109 R C -1.816 174.530 176.300 0.077 0.000 0.998 109 R CA -0.698 55.446 56.100 0.073 0.000 0.895 109 R CB 1.910 32.243 30.300 0.055 0.000 1.195 109 R HN 1.100 nan 8.270 nan 0.000 0.450 110 A N 3.156 126.041 122.820 0.107 0.000 2.604 110 A HA 0.503 4.823 4.320 0.000 0.000 0.295 110 A C -1.727 175.924 177.584 0.113 0.000 1.067 110 A CA -0.848 51.250 52.037 0.102 0.000 0.683 110 A CB 1.858 20.932 19.000 0.123 0.000 1.281 110 A HN 0.736 nan 8.150 nan 0.000 0.407 111 E N 0.258 120.497 120.200 0.066 0.000 2.187 111 E HA 0.561 4.911 4.350 0.000 0.000 0.268 111 E C -1.195 175.380 176.600 -0.040 0.000 0.896 111 E CA -0.802 55.616 56.400 0.030 0.000 0.766 111 E CB 2.460 32.173 29.700 0.021 0.000 1.142 111 E HN 0.333 nan 8.360 nan 0.000 0.408 112 V N 4.061 123.864 119.914 -0.186 0.000 2.357 112 V HA 0.527 4.647 4.120 0.000 0.000 0.284 112 V C -0.162 175.700 176.094 -0.385 0.000 1.018 112 V CA -0.501 61.597 62.300 -0.337 0.000 0.841 112 V CB 0.438 31.934 31.823 -0.546 0.000 0.991 112 V HN 0.726 nan 8.190 nan 0.000 0.437 113 K N 3.363 123.614 120.400 -0.249 0.000 2.711 113 K HA 0.455 4.775 4.320 0.000 0.000 0.294 113 K C -1.699 174.744 176.600 -0.261 0.000 1.037 113 K CA -0.918 55.259 56.287 -0.184 0.000 0.858 113 K CB 1.199 33.654 32.500 -0.075 0.000 1.521 113 K HN 0.193 nan 8.250 nan 0.000 0.386 114 F N 1.735 121.665 119.950 -0.034 0.000 2.467 114 F HA 0.214 4.741 4.527 0.000 0.000 0.362 114 F C 0.150 175.935 175.800 -0.026 0.000 1.090 114 F CA 0.396 58.375 58.000 -0.035 0.000 1.202 114 F CB 1.004 39.969 39.000 -0.059 0.000 1.113 114 F HN 0.362 nan 8.300 nan 0.000 0.541 115 E N 2.884 123.139 120.200 0.092 0.000 2.255 115 E HA 0.422 4.772 4.350 0.000 0.000 0.245 115 E C 0.661 177.320 176.600 0.097 0.000 0.909 115 E CA -0.152 56.291 56.400 0.072 0.000 0.747 115 E CB 1.178 30.891 29.700 0.022 0.000 1.215 115 E HN 0.861 nan 8.360 nan 0.000 0.424 116 G N 2.952 111.816 108.800 0.108 0.000 2.574 116 G HA2 -0.516 3.444 3.960 0.000 0.000 0.301 116 G HA3 -0.516 3.444 3.960 0.000 0.000 0.301 116 G C 0.744 175.726 174.900 0.136 0.000 1.166 116 G CA 0.441 45.591 45.100 0.084 0.000 0.971 116 G HN 0.605 nan 8.290 nan 0.000 0.542 117 D N 0.073 120.540 120.400 0.112 0.000 2.349 117 D HA 0.512 5.152 4.640 0.000 0.000 0.214 117 D C 1.126 177.550 176.300 0.207 0.000 1.063 117 D CA 1.839 55.920 54.000 0.136 0.000 0.847 117 D CB 0.067 40.901 40.800 0.057 0.000 0.933 117 D HN 0.755 nan 8.370 nan 0.000 0.513 118 T N 0.171 114.818 114.554 0.155 0.000 2.912 118 T HA 0.488 4.838 4.350 0.000 0.000 0.288 118 T C -0.378 174.207 174.700 -0.192 0.000 1.030 118 T CA -0.603 61.520 62.100 0.038 0.000 1.020 118 T CB 2.111 70.981 68.868 0.004 0.000 1.056 118 T HN 0.179 nan 8.240 nan 0.000 0.480 119 L N 4.551 125.553 121.223 -0.369 0.000 2.283 119 L HA 0.504 4.844 4.340 0.000 0.000 0.287 119 L C -0.406 176.339 176.870 -0.208 0.000 1.073 119 L CA -0.309 54.184 54.840 -0.579 0.000 0.822 119 L CB 0.002 41.935 42.059 -0.208 0.000 1.186 119 L HN 0.573 nan 8.230 nan 0.000 0.436 120 V N 2.830 122.629 119.914 -0.192 0.000 2.628 120 V HA 0.581 4.701 4.120 0.000 0.000 0.306 120 V C -0.353 175.714 176.094 -0.045 0.000 1.045 120 V CA -0.960 61.296 62.300 -0.074 0.000 0.905 120 V CB 1.890 33.684 31.823 -0.047 0.000 0.997 120 V HN 0.792 nan 8.190 nan 0.000 0.436 121 N N 3.788 122.497 118.700 0.014 0.000 2.564 121 N HA 0.440 5.180 4.740 0.000 0.000 0.248 121 N C -0.488 175.055 175.510 0.055 0.000 0.986 121 N CA -0.636 52.443 53.050 0.048 0.000 0.921 121 N CB 1.169 39.720 38.487 0.107 0.000 1.136 121 N HN 0.935 nan 8.380 nan 0.000 0.509 122 R N 3.136 123.658 120.500 0.037 0.000 2.295 122 R HA 0.651 4.991 4.340 0.000 0.000 0.324 122 R C -0.610 175.716 176.300 0.042 0.000 0.968 122 R CA -0.660 55.462 56.100 0.036 0.000 0.837 122 R CB 0.625 30.938 30.300 0.022 0.000 1.133 122 R HN 0.298 nan 8.270 nan 0.000 0.450 123 I N 0.516 121.109 120.570 0.037 0.000 2.647 123 I HA 0.374 4.544 4.170 0.000 0.000 0.295 123 I C -0.443 175.667 176.117 -0.012 0.000 1.078 123 I CA -0.974 60.344 61.300 0.030 0.000 1.048 123 I CB 2.585 40.613 38.000 0.047 0.000 1.239 123 I HN 0.570 nan 8.210 nan 0.000 0.421 124 E N 4.813 125.007 120.200 -0.011 0.000 2.145 124 E HA 0.629 4.979 4.350 0.000 0.000 0.270 124 E C -1.484 175.086 176.600 -0.049 0.000 0.906 124 E CA -0.693 55.680 56.400 -0.046 0.000 0.761 124 E CB 2.541 32.225 29.700 -0.025 0.000 1.116 124 E HN 0.475 nan 8.360 nan 0.000 0.408 125 L N 2.337 123.495 121.223 -0.108 0.000 2.376 125 L HA 0.488 4.828 4.340 0.000 0.000 0.275 125 L C -1.227 175.571 176.870 -0.119 0.000 0.987 125 L CA -0.577 54.196 54.840 -0.111 0.000 0.828 125 L CB 1.365 43.322 42.059 -0.170 0.000 1.249 125 L HN 0.194 nan 8.230 nan 0.000 0.409 126 K N 3.325 123.694 120.400 -0.052 0.000 2.265 126 K HA 0.797 5.117 4.320 0.000 0.000 0.267 126 K C -0.339 176.295 176.600 0.056 0.000 0.994 126 K CA 0.002 56.287 56.287 -0.004 0.000 0.860 126 K CB 1.364 33.877 32.500 0.022 0.000 1.099 126 K HN 0.910 nan 8.250 nan 0.000 0.448 127 G N 4.213 113.079 108.800 0.110 0.000 2.478 127 G HA2 0.633 4.593 3.960 0.000 0.000 0.317 127 G HA3 0.633 4.593 3.960 0.000 0.000 0.317 127 G C -0.297 174.905 174.900 0.502 0.000 1.259 127 G CA -0.754 44.589 45.100 0.404 0.000 0.933 127 G HN 0.829 nan 8.290 nan 0.000 0.478 128 I N -0.674 120.142 120.570 0.410 0.000 3.002 128 I HA 0.629 4.800 4.170 0.000 0.000 0.310 128 I C -0.717 175.357 176.117 -0.071 0.000 1.087 128 I CA -0.818 60.600 61.300 0.197 0.000 1.017 128 I CB 2.433 40.490 38.000 0.094 0.000 1.226 128 I HN 0.453 nan 8.210 nan 0.000 0.443 129 D N 1.220 121.615 120.400 -0.007 0.000 2.870 129 D HA -0.206 4.434 4.640 0.000 0.000 0.228 129 D C -0.582 175.593 176.300 -0.208 0.000 1.147 129 D CA 0.999 54.941 54.000 -0.097 0.000 0.757 129 D CB -1.751 38.978 40.800 -0.117 0.000 1.091 129 D HN 0.461 nan 8.370 nan 0.000 0.429 130 F N 0.481 120.429 119.950 -0.002 0.000 2.410 130 F HA 0.212 4.739 4.527 0.000 0.000 0.334 130 F C 1.507 177.276 175.800 -0.052 0.000 1.134 130 F CA -0.253 57.718 58.000 -0.048 0.000 1.227 130 F CB 0.730 39.661 39.000 -0.115 0.000 1.194 130 F HN -0.423 nan 8.300 nan 0.000 0.571 131 K N 0.166 120.624 120.400 0.096 0.000 2.183 131 K HA 0.209 4.529 4.320 0.000 0.000 0.274 131 K C 0.698 177.310 176.600 0.020 0.000 1.009 131 K CA -0.650 55.660 56.287 0.039 0.000 0.888 131 K CB 1.282 33.792 32.500 0.016 0.000 1.078 131 K HN 0.654 nan 8.250 nan 0.000 0.459 132 E N 1.238 121.443 120.200 0.008 0.000 2.136 132 E HA -0.241 4.109 4.350 0.000 0.000 0.202 132 E C 1.392 177.971 176.600 -0.034 0.000 1.019 132 E CA 2.137 58.526 56.400 -0.017 0.000 0.819 132 E CB -0.392 29.308 29.700 0.000 0.000 0.739 132 E HN 0.906 nan 8.360 nan 0.000 0.458 133 D N -0.678 119.711 120.400 -0.017 0.000 2.349 133 D HA 0.119 4.759 4.640 0.000 0.000 0.214 133 D C 1.029 177.317 176.300 -0.019 0.000 1.063 133 D CA 0.433 54.422 54.000 -0.018 0.000 0.847 133 D CB -0.386 40.411 40.800 -0.005 0.000 0.933 133 D HN 0.270 nan 8.370 nan 0.000 0.513 134 G N 0.782 109.571 108.800 -0.018 0.000 2.667 134 G HA2 -0.070 3.890 3.960 0.000 0.000 0.250 134 G HA3 -0.070 3.890 3.960 0.000 0.000 0.250 134 G C 0.916 175.790 174.900 -0.043 0.000 1.212 134 G CA -0.468 44.626 45.100 -0.009 0.000 0.874 134 G HN -0.057 nan 8.290 nan 0.000 0.561 135 N N -0.294 118.389 118.700 -0.029 0.000 2.348 135 N HA -0.107 4.633 4.740 0.000 0.000 0.185 135 N C 1.967 177.396 175.510 -0.135 0.000 1.019 135 N CA 0.725 53.747 53.050 -0.046 0.000 0.880 135 N CB -0.111 38.374 38.487 -0.003 0.000 0.965 135 N HN 0.477 nan 8.380 nan 0.000 0.437 136 I N 0.557 121.008 120.570 -0.197 0.000 2.404 136 I HA -0.111 4.059 4.170 0.000 0.000 0.231 136 I C 2.179 178.010 176.117 -0.477 0.000 1.064 136 I CA 0.452 61.529 61.300 -0.372 0.000 1.383 136 I CB -0.473 37.234 38.000 -0.489 0.000 1.171 136 I HN -0.049 nan 8.210 nan 0.000 0.422 137 L N 0.507 121.486 121.223 -0.405 0.000 2.129 137 L HA -0.185 4.155 4.340 0.000 0.000 0.212 137 L C 2.026 178.680 176.870 -0.360 0.000 1.087 137 L CA 1.466 56.053 54.840 -0.423 0.000 0.757 137 L CB -1.137 40.766 42.059 -0.261 0.000 0.896 137 L HN 0.481 nan 8.230 nan 0.000 0.434 138 G N -2.619 106.048 108.800 -0.222 0.000 3.262 138 G HA2 -0.044 3.916 3.960 0.000 0.000 0.228 138 G HA3 -0.044 3.916 3.960 0.000 0.000 0.228 138 G C 0.264 175.136 174.900 -0.047 0.000 1.197 138 G CA -0.358 44.678 45.100 -0.108 0.000 0.819 138 G HN 0.493 nan 8.290 nan 0.000 0.531 139 H N 0.286 119.288 119.070 -0.112 0.000 2.315 139 H HA -0.128 4.428 4.556 0.000 0.000 0.324 139 H C 0.611 175.906 175.328 -0.056 0.000 0.996 139 H CA 1.273 57.260 56.048 -0.101 0.000 1.090 139 H CB -0.731 28.970 29.762 -0.102 0.000 1.580 139 H HN 0.512 nan 8.280 nan 0.000 0.374 140 K N 0.693 121.114 120.400 0.035 0.000 2.455 140 K HA 0.271 4.591 4.320 0.000 0.000 0.206 140 K C 0.740 177.368 176.600 0.048 0.000 1.027 140 K CA -0.168 56.144 56.287 0.041 0.000 1.113 140 K CB 1.322 33.835 32.500 0.023 0.000 0.850 140 K HN 0.176 nan 8.250 nan 0.000 0.503 141 L N 2.883 124.136 121.223 0.051 0.000 2.350 141 L HA 0.178 4.518 4.340 0.000 0.000 0.275 141 L C 0.814 177.751 176.870 0.113 0.000 1.099 141 L CA -0.528 54.352 54.840 0.067 0.000 0.808 141 L CB 0.839 42.914 42.059 0.027 0.000 1.149 141 L HN 0.271 nan 8.230 nan 0.000 0.442 142 E N 1.681 121.958 120.200 0.128 0.000 2.366 142 E HA 0.022 4.372 4.350 0.000 0.000 0.266 142 E C -1.056 175.687 176.600 0.237 0.000 1.051 142 E CA -0.621 55.873 56.400 0.156 0.000 0.884 142 E CB 0.756 30.531 29.700 0.124 0.000 1.006 142 E HN 0.398 nan 8.360 nan 0.000 0.417 143 Y N 3.917 124.277 120.300 0.100 0.000 2.620 143 Y HA 0.120 4.670 4.550 0.000 0.000 0.352 143 Y C -0.879 175.103 175.900 0.138 0.000 1.140 143 Y CA -0.080 58.095 58.100 0.124 0.000 1.529 143 Y CB -0.792 37.723 38.460 0.091 0.000 1.321 143 Y HN 0.721 nan 8.280 nan 0.000 0.501 144 N N 2.139 120.921 118.700 0.137 0.000 3.373 144 N HA 0.360 5.100 4.740 0.000 0.000 0.275 144 N C -2.407 173.238 175.510 0.225 0.000 1.489 144 N CA -1.047 52.056 53.050 0.088 0.000 0.872 144 N CB 1.173 39.721 38.487 0.101 0.000 1.555 144 N HN 0.180 nan 8.380 nan 0.000 0.500 145 Y N -0.741 119.575 120.300 0.026 0.000 2.474 145 Y HA 0.446 4.996 4.550 0.000 0.000 0.326 145 Y C -1.354 174.571 175.900 0.041 0.000 1.160 145 Y CA -0.706 57.437 58.100 0.072 0.000 1.056 145 Y CB 1.653 40.144 38.460 0.052 0.000 1.330 145 Y HN 0.620 nan 8.280 nan 0.000 0.447 146 N N 1.896 120.528 118.700 -0.112 0.000 2.458 146 N HA 0.422 5.162 4.740 0.000 0.000 0.271 146 N C -1.023 174.426 175.510 -0.102 0.000 1.210 146 N CA -0.209 52.740 53.050 -0.168 0.000 0.978 146 N CB 1.301 39.529 38.487 -0.433 0.000 1.206 146 N HN 0.502 nan 8.380 nan 0.000 0.536 147 c N 0.347 118.805 118.600 -0.238 0.000 2.466 147 c HA 0.456 5.026 4.570 0.000 0.000 0.379 147 c C 0.149 173.949 174.090 -0.484 0.000 1.251 147 c CA -0.150 56.085 56.329 -0.158 0.000 2.263 147 c CB -0.753 41.700 42.510 -0.096 0.000 2.511 147 c HN 0.699 nan 8.230 nan 0.000 0.573 148 H N -0.330 118.729 119.070 -0.019 0.000 3.017 148 H HA 0.354 4.910 4.556 0.000 0.000 0.346 148 H C -0.957 174.312 175.328 -0.099 0.000 1.286 148 H CA -0.540 55.476 56.048 -0.054 0.000 1.120 148 H CB 0.968 30.686 29.762 -0.075 0.000 1.860 148 H HN 0.621 nan 8.280 nan 0.000 0.542 149 N N 0.155 118.869 118.700 0.024 0.000 2.421 149 N HA 0.469 5.209 4.740 0.000 0.000 0.285 149 N C -1.350 173.938 175.510 -0.369 0.000 1.027 149 N CA -0.578 52.366 53.050 -0.177 0.000 0.918 149 N CB 2.027 40.270 38.487 -0.406 0.000 1.152 149 N HN 0.064 nan 8.380 nan 0.000 0.485 150 V N 3.406 123.083 119.914 -0.395 0.000 2.357 150 V HA 0.229 4.349 4.120 0.000 0.000 0.284 150 V C -0.936 174.979 176.094 -0.298 0.000 1.018 150 V CA -0.612 61.462 62.300 -0.377 0.000 0.841 150 V CB 0.103 31.632 31.823 -0.489 0.000 0.991 150 V HN 0.595 nan 8.190 nan 0.000 0.437 151 Y N 5.621 125.977 120.300 0.093 0.000 2.404 151 Y HA 0.503 5.053 4.550 0.000 0.000 0.344 151 Y C 0.372 176.283 175.900 0.017 0.000 0.995 151 Y CA -0.215 57.921 58.100 0.060 0.000 1.201 151 Y CB 0.524 39.004 38.460 0.034 0.000 1.151 151 Y HN 0.436 nan 8.280 nan 0.000 0.517 152 I N 5.883 126.462 120.570 0.015 0.000 2.441 152 I HA 0.476 4.646 4.170 0.000 0.000 0.295 152 I C -0.164 175.933 176.117 -0.032 0.000 0.994 152 I CA -0.780 60.483 61.300 -0.061 0.000 1.144 152 I CB 1.351 39.200 38.000 -0.252 0.000 1.314 152 I HN 0.606 nan 8.210 nan 0.000 0.445 153 M N 4.813 124.410 119.600 -0.006 0.000 2.593 153 M HA 0.806 5.286 4.480 0.000 0.000 0.290 153 M C -1.156 175.126 176.300 -0.029 0.000 1.244 153 M CA -0.751 54.556 55.300 0.012 0.000 0.857 153 M CB 2.145 34.763 32.600 0.030 0.000 1.738 153 M HN 0.518 nan 8.290 nan 0.000 0.461 154 A N 1.432 124.246 122.820 -0.009 0.000 2.483 154 A HA 0.163 4.483 4.320 0.000 0.000 0.238 154 A C -0.092 177.456 177.584 -0.059 0.000 1.070 154 A CA 0.129 52.140 52.037 -0.043 0.000 0.770 154 A CB -0.045 18.956 19.000 0.001 0.000 1.008 154 A HN 0.902 nan 8.150 nan 0.000 0.497 155 D N 2.443 122.781 120.400 -0.102 0.000 2.930 155 D HA 0.280 4.920 4.640 0.000 0.000 0.304 155 D C 1.354 177.621 176.300 -0.055 0.000 1.298 155 D CA 0.415 54.363 54.000 -0.087 0.000 0.949 155 D CB 0.038 40.805 40.800 -0.054 0.000 1.013 155 D HN 0.617 nan 8.370 nan 0.000 0.510 156 K N 0.710 121.095 120.400 -0.025 0.000 2.032 156 K HA -0.338 3.982 4.320 0.000 0.000 0.218 156 K C 2.292 178.890 176.600 -0.003 0.000 1.054 156 K CA 2.782 59.065 56.287 -0.007 0.000 0.941 156 K CB -1.794 30.708 32.500 0.004 0.000 0.720 156 K HN 0.520 nan 8.250 nan 0.000 0.449 157 Q N -0.682 119.116 119.800 -0.003 0.000 2.291 157 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 157 Q C 2.371 178.372 176.000 0.002 0.000 0.976 157 Q CA 2.668 58.472 55.803 0.002 0.000 0.875 157 Q CB -0.963 nan 28.738 nan 0.000 0.927 157 Q HN 0.967 nan 8.270 nan 0.000 0.450 158 K N 0.332 120.727 120.400 -0.009 0.000 2.358 158 K HA 0.254 4.574 4.320 0.000 0.000 0.200 158 K C 0.616 177.216 176.600 -0.000 0.000 1.030 158 K CA 0.388 56.671 56.287 -0.006 0.000 1.097 158 K CB -0.434 nan 32.500 nan 0.000 0.862 158 K HN 0.747 nan 8.250 nan 0.000 0.534 159 N N -1.004 117.696 118.700 -0.001 0.000 2.747 159 N HA -0.179 4.561 4.740 0.000 0.000 0.249 159 N C 0.475 175.990 175.510 0.007 0.000 1.107 159 N CA 0.529 53.595 53.050 0.027 0.000 0.707 159 N CB -1.167 37.357 38.487 0.062 0.000 1.054 159 N HN 0.718 nan 8.380 nan 0.000 0.555 160 G N -0.314 108.400 108.800 -0.143 0.000 3.159 160 G HA2 0.616 4.576 3.960 0.000 0.000 0.150 160 G HA3 0.616 4.576 3.960 0.000 0.000 0.150 160 G C -0.820 173.717 174.900 -0.606 0.000 1.193 160 G CA -0.009 44.793 45.100 -0.496 0.000 1.177 160 G HN 0.385 nan 8.290 nan 0.000 0.635 161 I N -3.217 116.934 120.570 -0.698 0.000 3.095 161 I HA 0.936 5.106 4.170 0.000 0.000 0.310 161 I C -0.490 175.473 176.117 -0.257 0.000 1.196 161 I CA -1.326 59.692 61.300 -0.471 0.000 0.985 161 I CB 1.931 39.545 38.000 -0.643 0.000 1.250 161 I HN 0.798 nan 8.210 nan 0.000 0.446 162 K N 2.435 122.754 120.400 -0.135 0.000 2.324 162 K HA 0.881 5.201 4.320 0.000 0.000 0.253 162 K C -1.450 175.155 176.600 0.009 0.000 0.932 162 K CA -0.635 55.631 56.287 -0.035 0.000 0.799 162 K CB 1.937 34.436 32.500 -0.002 0.000 1.154 162 K HN 0.592 nan 8.250 nan 0.000 0.425 163 V N 3.119 123.075 119.914 0.071 0.000 2.841 163 V HA 0.636 4.756 4.120 0.000 0.000 0.310 163 V C -0.837 175.357 176.094 0.166 0.000 1.090 163 V CA -1.025 61.365 62.300 0.149 0.000 0.930 163 V CB 1.991 33.948 31.823 0.223 0.000 1.014 163 V HN 1.124 nan 8.190 nan 0.000 0.425 164 N N 3.094 121.929 118.700 0.225 0.000 2.396 164 N HA 0.776 5.516 4.740 0.000 0.000 0.275 164 N C -1.423 174.254 175.510 0.278 0.000 1.218 164 N CA -0.544 52.546 53.050 0.068 0.000 0.812 164 N CB 3.366 41.779 38.487 -0.124 0.000 1.592 164 N HN 0.645 nan 8.380 nan 0.000 0.480 165 F N -3.097 116.821 119.950 -0.053 0.000 2.770 165 F HA 0.607 5.134 4.527 0.000 0.000 0.313 165 F C -1.715 174.030 175.800 -0.091 0.000 1.154 165 F CA -0.959 57.022 58.000 -0.031 0.000 0.923 165 F CB 1.400 40.368 39.000 -0.054 0.000 1.301 165 F HN 0.345 nan 8.300 nan 0.000 0.449 166 K N 2.720 123.165 120.400 0.075 0.000 2.483 166 K HA 0.680 5.000 4.320 0.000 0.000 0.256 166 K C -1.139 175.421 176.600 -0.066 0.000 0.961 166 K CA -0.560 55.715 56.287 -0.019 0.000 0.873 166 K CB 0.990 33.487 32.500 -0.005 0.000 1.107 166 K HN 0.649 nan 8.250 nan 0.000 0.432 167 I N 3.563 123.990 120.570 -0.239 0.000 2.440 167 I HA 0.442 4.612 4.170 0.000 0.000 0.294 167 I C 0.675 176.618 176.117 -0.290 0.000 0.995 167 I CA -0.597 60.367 61.300 -0.560 0.000 1.306 167 I CB 1.470 39.130 38.000 -0.566 0.000 1.407 167 I HN 0.563 nan 8.210 nan 0.000 0.501 168 R N 5.459 125.903 120.500 -0.093 0.000 2.360 168 R HA 0.388 4.728 4.340 0.000 0.000 0.318 168 R C -0.881 175.325 176.300 -0.157 0.000 0.950 168 R CA -0.689 55.382 56.100 -0.048 0.000 0.837 168 R CB 1.387 31.728 30.300 0.069 0.000 1.165 168 R HN 0.505 nan 8.270 nan 0.000 0.458 169 H N 2.828 121.920 119.070 0.036 0.000 2.638 169 H HA 0.175 4.731 4.556 0.000 0.000 0.303 169 H C -0.220 175.129 175.328 0.035 0.000 1.034 169 H CA -0.699 55.359 56.048 0.017 0.000 1.225 169 H CB 0.960 30.771 29.762 0.081 0.000 1.394 169 H HN 0.464 nan 8.280 nan 0.000 0.477 170 N N 4.158 122.935 118.700 0.128 0.000 2.412 170 N HA -0.020 4.720 4.740 0.000 0.000 0.258 170 N C 0.274 175.847 175.510 0.107 0.000 1.236 170 N CA 0.224 53.330 53.050 0.094 0.000 0.882 170 N CB 1.373 39.897 38.487 0.062 0.000 1.066 170 N HN 0.419 nan 8.380 nan 0.000 0.465 171 I N 1.599 122.220 120.570 0.085 0.000 2.498 171 I HA 0.072 4.242 4.170 0.000 0.000 0.301 171 I C 1.781 177.935 176.117 0.060 0.000 0.984 171 I CA -0.466 60.878 61.300 0.074 0.000 1.204 171 I CB 1.033 39.073 38.000 0.066 0.000 1.362 171 I HN 0.517 nan 8.210 nan 0.000 0.471 172 E N 2.396 122.630 120.200 0.056 0.000 2.169 172 E HA -0.282 4.068 4.350 0.000 0.000 0.202 172 E C 0.820 177.444 176.600 0.039 0.000 1.016 172 E CA 2.027 58.456 56.400 0.048 0.000 0.817 172 E CB -0.046 29.680 29.700 0.044 0.000 0.736 172 E HN 0.704 nan 8.360 nan 0.000 0.462 173 D N -0.872 119.550 120.400 0.036 0.000 2.378 173 D HA -0.020 4.620 4.640 0.000 0.000 0.227 173 D C 1.332 177.649 176.300 0.029 0.000 1.012 173 D CA 0.894 54.912 54.000 0.030 0.000 0.905 173 D CB 0.048 40.865 40.800 0.029 0.000 0.895 173 D HN 0.303 nan 8.370 nan 0.000 0.532 174 G N -0.950 107.870 108.800 0.033 0.000 2.175 174 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 174 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 174 G C 0.408 175.326 174.900 0.031 0.000 0.982 174 G CA 0.283 45.401 45.100 0.029 0.000 0.641 174 G HN 0.550 nan 8.290 nan 0.000 0.527 175 S N -0.960 114.761 115.700 0.036 0.000 2.693 175 S HA 0.742 5.212 4.470 0.000 0.000 0.276 175 S C 0.468 175.099 174.600 0.052 0.000 1.192 175 S CA 0.120 58.343 58.200 0.039 0.000 0.994 175 S CB 1.498 64.719 63.200 0.036 0.000 1.012 175 S HN 1.005 nan 8.310 nan 0.000 0.550 176 V N 2.222 122.168 119.914 0.054 0.000 2.715 176 V HA 0.591 4.711 4.120 0.000 0.000 0.310 176 V C -0.659 175.489 176.094 0.090 0.000 1.054 176 V CA -0.910 61.432 62.300 0.070 0.000 0.928 176 V CB 1.613 33.467 31.823 0.052 0.000 1.007 176 V HN 0.753 nan 8.190 nan 0.000 0.437 177 Q N 2.436 122.318 119.800 0.136 0.000 2.381 177 Q HA 0.582 4.922 4.340 0.000 0.000 0.263 177 Q C -1.422 174.692 176.000 0.190 0.000 1.030 177 Q CA -0.223 55.688 55.803 0.181 0.000 0.772 177 Q CB 1.314 30.187 28.738 0.225 0.000 1.232 177 Q HN 0.710 nan 8.270 nan 0.000 0.476 178 L N 2.612 123.910 121.223 0.125 0.000 2.395 178 L HA 0.745 5.085 4.340 0.000 0.000 0.269 178 L C -0.399 176.508 176.870 0.061 0.000 1.133 178 L CA 0.192 55.072 54.840 0.067 0.000 0.812 178 L CB 1.506 43.582 42.059 0.029 0.000 1.125 178 L HN 0.802 nan 8.230 nan 0.000 0.452 179 A N 2.499 125.297 122.820 -0.037 0.000 2.569 179 A HA 0.329 4.649 4.320 0.000 0.000 0.282 179 A C -1.075 176.453 177.584 -0.093 0.000 1.165 179 A CA -0.646 51.263 52.037 -0.213 0.000 0.747 179 A CB 0.365 19.260 19.000 -0.175 0.000 1.215 179 A HN 0.557 nan 8.150 nan 0.000 0.431 180 D N 1.864 122.193 120.400 -0.118 0.000 2.325 180 D HA 0.278 4.918 4.640 0.000 0.000 0.251 180 D C -0.628 175.604 176.300 -0.114 0.000 1.196 180 D CA 0.537 54.517 54.000 -0.034 0.000 0.866 180 D CB 0.374 41.245 40.800 0.118 0.000 1.101 180 D HN 0.550 nan 8.370 nan 0.000 0.476 181 H N 2.758 121.507 119.070 -0.536 0.000 2.488 181 H HA 0.299 4.855 4.556 0.000 0.000 0.322 181 H C -0.734 174.194 175.328 -0.665 0.000 1.078 181 H CA -0.243 55.407 56.048 -0.663 0.000 1.260 181 H CB 0.508 29.382 29.762 -1.480 0.000 1.425 181 H HN 0.297 nan 8.280 nan 0.000 0.471 182 Y N 1.624 121.861 120.300 -0.106 0.000 2.328 182 Y HA 0.334 4.884 4.550 0.000 0.000 0.336 182 Y C 0.114 176.015 175.900 0.002 0.000 0.960 182 Y CA -0.594 57.501 58.100 -0.008 0.000 1.134 182 Y CB 1.657 40.161 38.460 0.073 0.000 1.166 182 Y HN 0.550 nan 8.280 nan 0.000 0.464 183 Q N 3.192 123.077 119.800 0.142 0.000 2.379 183 Q HA 0.519 4.859 4.340 0.000 0.000 0.278 183 Q C -1.955 174.115 176.000 0.115 0.000 1.068 183 Q CA -0.902 54.991 55.803 0.150 0.000 0.816 183 Q CB 2.718 31.587 28.738 0.219 0.000 1.387 183 Q HN 0.804 nan 8.270 nan 0.000 0.413 184 Q N 1.998 121.858 119.800 0.099 0.000 2.359 184 Q HA 0.506 4.846 4.340 0.000 0.000 0.274 184 Q C -1.831 174.192 176.000 0.038 0.000 1.074 184 Q CA -0.607 55.219 55.803 0.038 0.000 0.810 184 Q CB 2.051 30.814 28.738 0.041 0.000 1.342 184 Q HN 0.694 nan 8.270 nan 0.000 0.427 185 N N 0.905 119.562 118.700 -0.071 0.000 2.352 185 N HA 0.500 5.240 4.740 0.000 0.000 0.291 185 N C -1.760 173.675 175.510 -0.125 0.000 1.040 185 N CA -0.472 52.541 53.050 -0.062 0.000 0.864 185 N CB 2.200 40.544 38.487 -0.238 0.000 1.440 185 N HN 0.525 nan 8.380 nan 0.000 0.483 186 T N -1.235 113.404 114.554 0.142 0.000 2.893 186 T HA 0.640 4.990 4.350 0.000 0.000 0.293 186 T C -3.035 171.897 174.700 0.387 0.000 1.027 186 T CA -2.286 59.935 62.100 0.201 0.000 0.988 186 T CB 2.214 71.151 68.868 0.115 0.000 1.043 186 T HN 0.068 nan 8.240 nan 0.000 0.461 187 P HA 0.329 nan 4.420 nan 0.000 0.269 187 P C 0.456 177.878 177.300 0.203 0.000 1.215 187 P CA -0.480 62.813 63.100 0.322 0.000 0.780 187 P CB 0.895 32.739 31.700 0.240 0.000 0.898 188 I N -0.130 120.538 120.570 0.163 0.000 2.867 188 I HA 0.084 4.254 4.170 0.000 0.000 0.265 188 I C 1.599 177.762 176.117 0.077 0.000 1.162 188 I CA 0.696 62.060 61.300 0.108 0.000 1.471 188 I CB -0.304 37.748 38.000 0.086 0.000 1.123 188 I HN 0.418 nan 8.210 nan 0.000 0.440 189 G N 0.341 109.183 108.800 0.069 0.000 2.532 189 G HA2 0.165 4.125 3.960 0.000 0.000 0.291 189 G HA3 0.165 4.125 3.960 0.000 0.000 0.291 189 G C -0.444 174.485 174.900 0.048 0.000 1.349 189 G CA -0.145 44.984 45.100 0.049 0.000 1.038 189 G HN 0.161 nan 8.290 nan 0.000 0.518 190 D N -1.068 119.352 120.400 0.034 0.000 2.389 190 D HA 0.210 4.850 4.640 0.000 0.000 0.206 190 D C 1.553 177.867 176.300 0.024 0.000 1.055 190 D CA 0.248 54.266 54.000 0.031 0.000 0.856 190 D CB 0.344 41.158 40.800 0.023 0.000 0.957 190 D HN 0.532 nan 8.370 nan 0.000 0.509 191 G N 1.612 110.422 108.800 0.017 0.000 2.750 191 G HA2 0.292 4.252 3.960 0.000 0.000 0.250 191 G HA3 0.292 4.252 3.960 0.000 0.000 0.250 191 G C -2.118 172.786 174.900 0.008 0.000 1.230 191 G CA -0.788 44.316 45.100 0.006 0.000 0.883 191 G HN -0.006 nan 8.290 nan 0.000 0.573 192 P HA 0.379 nan 4.420 nan 0.000 0.285 192 P C -0.158 177.135 177.300 -0.011 0.000 1.259 192 P CA -0.454 62.647 63.100 0.000 0.000 0.794 192 P CB 1.388 33.084 31.700 -0.006 0.000 0.940 193 V N 1.104 121.025 119.914 0.012 0.000 2.881 193 V HA 0.525 4.645 4.120 0.000 0.000 0.316 193 V C -0.084 176.023 176.094 0.022 0.000 1.070 193 V CA -1.237 61.058 62.300 -0.007 0.000 0.976 193 V CB 1.272 33.141 31.823 0.076 0.000 1.038 193 V HN 0.275 nan 8.190 nan 0.000 0.446 194 L N 2.955 124.172 121.223 -0.009 0.000 2.349 194 L HA 0.423 4.763 4.340 0.000 0.000 0.275 194 L C -0.313 176.628 176.870 0.119 0.000 1.115 194 L CA -0.280 54.562 54.840 0.004 0.000 0.820 194 L CB 0.867 42.876 42.059 -0.083 0.000 1.135 194 L HN 0.514 nan 8.230 nan 0.000 0.445 195 L N 5.590 126.862 121.223 0.082 0.000 2.387 195 L HA 0.358 4.698 4.340 0.000 0.000 0.259 195 L C -1.942 175.001 176.870 0.121 0.000 1.050 195 L CA -1.705 53.185 54.840 0.083 0.000 0.922 195 L CB 0.795 42.885 42.059 0.052 0.000 1.280 195 L HN 0.423 nan 8.230 nan 0.000 0.449 196 P HA 0.037 nan 4.420 nan 0.000 0.268 196 P C -0.531 176.883 177.300 0.190 0.000 1.208 196 P CA -0.165 63.123 63.100 0.313 0.000 0.777 196 P CB 1.206 33.114 31.700 0.347 0.000 0.875 197 D N 0.907 121.315 120.400 0.014 0.000 2.360 197 D HA 0.090 4.730 4.640 0.000 0.000 0.242 197 D C 0.626 176.976 176.300 0.083 0.000 1.184 197 D CA 0.069 54.040 54.000 -0.048 0.000 0.930 197 D CB 0.208 40.861 40.800 -0.245 0.000 1.161 197 D HN 0.333 nan 8.370 nan 0.000 0.447 198 N N 1.480 120.241 118.700 0.102 0.000 2.416 198 N HA 0.082 4.822 4.740 0.000 0.000 0.246 198 N C 0.351 176.021 175.510 0.266 0.000 1.260 198 N CA 0.434 53.585 53.050 0.168 0.000 0.897 198 N CB 0.699 39.256 38.487 0.117 0.000 1.110 198 N HN 0.596 nan 8.380 nan 0.000 0.439 199 H N -1.601 117.543 119.070 0.125 0.000 2.838 199 H HA 0.267 4.823 4.556 0.000 0.000 0.269 199 H C -1.536 173.942 175.328 0.251 0.000 1.463 199 H CA -0.864 55.279 56.048 0.158 0.000 1.141 199 H CB 0.507 30.270 29.762 0.002 0.000 1.821 199 H HN 0.648 nan 8.280 nan 0.000 0.544 200 Y N -0.439 119.775 120.300 -0.144 0.000 2.644 200 Y HA 0.725 5.275 4.550 0.000 0.000 0.338 200 Y C -1.697 174.059 175.900 -0.240 0.000 1.119 200 Y CA -1.483 56.413 58.100 -0.340 0.000 1.060 200 Y CB 1.588 39.657 38.460 -0.652 0.000 1.294 200 Y HN 0.497 nan 8.280 nan 0.000 0.472 201 L N 2.491 123.559 121.223 -0.259 0.000 2.313 201 L HA 0.498 4.838 4.340 0.000 0.000 0.283 201 L C -0.100 176.669 176.870 -0.168 0.000 1.013 201 L CA -0.939 53.734 54.840 -0.278 0.000 0.816 201 L CB 1.955 43.878 42.059 -0.226 0.000 1.236 201 L HN 0.784 nan 8.230 nan 0.000 0.419 202 S N 2.113 117.705 115.700 -0.180 0.000 2.411 202 S HA 0.459 4.929 4.470 0.000 0.000 0.294 202 S C -0.210 174.367 174.600 -0.039 0.000 1.115 202 S CA -0.407 57.773 58.200 -0.034 0.000 1.071 202 S CB 0.208 63.399 63.200 -0.014 0.000 0.967 202 S HN 0.600 nan 8.310 nan 0.000 0.488 203 T N 4.881 119.423 114.554 -0.020 0.000 2.829 203 T HA 0.579 4.929 4.350 0.000 0.000 0.280 203 T C -0.792 173.951 174.700 0.072 0.000 0.999 203 T CA -0.548 61.556 62.100 0.008 0.000 0.983 203 T CB 0.835 69.674 68.868 -0.050 0.000 0.968 203 T HN 0.653 nan 8.240 nan 0.000 0.446 204 c N 2.429 121.098 118.600 0.114 0.000 2.547 204 c HA 0.832 5.402 4.570 0.000 0.000 0.313 204 c C -0.068 174.124 174.090 0.170 0.000 1.191 204 c CA -0.732 55.685 56.329 0.145 0.000 1.474 204 c CB 1.343 43.926 42.510 0.121 0.000 2.081 204 c HN 0.970 nan 8.230 nan 0.000 0.476 205 S N 1.216 117.011 115.700 0.159 0.000 2.541 205 S HA 0.894 5.364 4.470 0.000 0.000 0.280 205 S C -0.849 173.795 174.600 0.075 0.000 1.112 205 S CA -0.527 57.706 58.200 0.055 0.000 0.925 205 S CB 1.843 64.939 63.200 -0.174 0.000 1.067 205 S HN 1.095 nan 8.310 nan 0.000 0.479 206 A N 2.669 125.504 122.820 0.024 0.000 2.359 206 A HA 0.776 5.096 4.320 0.000 0.000 0.303 206 A C -1.019 176.519 177.584 -0.077 0.000 1.066 206 A CA -0.671 51.373 52.037 0.012 0.000 0.730 206 A CB 0.569 19.605 19.000 0.062 0.000 1.211 206 A HN 0.763 nan 8.150 nan 0.000 0.439 207 L N 2.438 123.561 121.223 -0.166 0.000 2.309 207 L HA 0.772 5.112 4.340 0.000 0.000 0.282 207 L C 0.513 177.256 176.870 -0.213 0.000 1.036 207 L CA -0.366 54.248 54.840 -0.377 0.000 0.806 207 L CB 1.713 43.205 42.059 -0.944 0.000 1.220 207 L HN 0.903 nan 8.230 nan 0.000 0.429 208 S N 1.398 117.091 115.700 -0.012 0.000 2.688 208 S HA 0.667 5.137 4.470 0.000 0.000 0.275 208 S C -1.379 173.377 174.600 0.259 0.000 1.175 208 S CA -1.180 57.144 58.200 0.206 0.000 0.818 208 S CB 2.363 65.621 63.200 0.096 0.000 1.157 208 S HN 0.373 nan 8.310 nan 0.000 0.482 209 K N 0.928 121.454 120.400 0.209 0.000 2.208 209 K HA 0.519 4.839 4.320 0.000 0.000 0.247 209 K C -1.524 175.253 176.600 0.296 0.000 0.953 209 K CA -0.528 55.918 56.287 0.264 0.000 0.837 209 K CB 1.520 34.114 32.500 0.156 0.000 1.131 209 K HN 0.809 nan 8.250 nan 0.000 0.431 210 D N 3.265 123.923 120.400 0.430 0.000 2.443 210 D HA 0.170 4.810 4.640 0.000 0.000 0.221 210 D C -1.477 174.801 176.300 -0.037 0.000 1.097 210 D CA -2.351 51.669 54.000 0.034 0.000 0.865 210 D CB 1.190 41.896 40.800 -0.157 0.000 1.034 210 D HN 0.064 nan 8.370 nan 0.000 0.511 211 P HA -0.221 nan 4.420 nan 0.000 0.218 211 P C 0.757 178.034 177.300 -0.039 0.000 1.150 211 P CA 1.167 64.266 63.100 -0.000 0.000 0.841 211 P CB 0.307 32.010 31.700 0.004 0.000 0.784 212 N N -0.298 118.363 118.700 -0.065 0.000 2.409 212 N HA -0.082 4.658 4.740 0.000 0.000 0.179 212 N C 0.686 176.123 175.510 -0.120 0.000 1.032 212 N CA 0.412 53.417 53.050 -0.076 0.000 0.898 212 N CB -0.287 38.163 38.487 -0.062 0.000 0.971 212 N HN 0.313 nan 8.380 nan 0.000 0.441 213 E N 1.286 121.348 120.200 -0.231 0.000 2.415 213 E HA 0.086 4.436 4.350 0.000 0.000 0.260 213 E C 0.854 177.311 176.600 -0.239 0.000 1.016 213 E CA 0.131 56.291 56.400 -0.400 0.000 0.924 213 E CB 0.686 30.052 29.700 -0.556 0.000 0.961 213 E HN 0.238 nan 8.360 nan 0.000 0.459 214 K N 4.458 124.785 120.400 -0.121 0.000 2.157 214 K HA 0.138 4.458 4.320 0.000 0.000 0.207 214 K C 0.763 177.400 176.600 0.062 0.000 1.030 214 K CA 1.094 57.371 56.287 -0.016 0.000 0.965 214 K CB -0.617 31.879 32.500 -0.007 0.000 0.877 214 K HN 0.590 nan 8.250 nan 0.000 0.460 215 R N 1.735 122.281 120.500 0.075 0.000 2.861 215 R HA 0.198 4.538 4.340 0.000 0.000 0.268 215 R C -0.163 176.313 176.300 0.293 0.000 1.027 215 R CA -0.275 55.915 56.100 0.150 0.000 1.163 215 R CB -0.236 30.148 30.300 0.139 0.000 1.060 215 R HN 0.434 nan 8.270 nan 0.000 0.483 216 D N 1.520 122.090 120.400 0.284 0.000 2.531 216 D HA -0.052 4.588 4.640 0.000 0.000 0.239 216 D C -0.361 176.346 176.300 0.678 0.000 1.144 216 D CA 0.890 55.125 54.000 0.392 0.000 0.869 216 D CB 0.318 41.236 40.800 0.198 0.000 1.160 216 D HN 0.649 nan 8.370 nan 0.000 0.484 217 H N 1.611 121.002 119.070 0.536 0.000 2.948 217 H HA 0.525 5.081 4.556 0.000 0.000 0.315 217 H C -1.654 173.334 175.328 -0.567 0.000 1.360 217 H CA -1.143 54.958 56.048 0.088 0.000 1.125 217 H CB 0.744 30.526 29.762 0.033 0.000 1.844 217 H HN 0.444 nan 8.280 nan 0.000 0.529 218 M N 2.147 121.231 119.600 -0.861 0.000 2.322 218 M HA 0.434 4.914 4.480 0.000 0.000 0.286 218 M C -2.093 174.128 176.300 -0.131 0.000 1.111 218 M CA -0.774 54.130 55.300 -0.660 0.000 0.941 218 M CB 2.149 34.131 32.600 -1.030 0.000 1.671 218 M HN 0.379 nan 8.290 nan 0.000 0.470 219 V N 5.798 125.705 119.914 -0.011 0.000 2.370 219 V HA 0.556 4.676 4.120 0.000 0.000 0.279 219 V C -0.656 175.423 176.094 -0.024 0.000 1.029 219 V CA -0.576 61.726 62.300 0.003 0.000 0.870 219 V CB 1.550 33.401 31.823 0.046 0.000 0.984 219 V HN 0.823 nan 8.190 nan 0.000 0.451 220 L N 6.238 127.444 121.223 -0.027 0.000 2.381 220 L HA 0.806 5.146 4.340 0.000 0.000 0.268 220 L C -1.541 175.286 176.870 -0.072 0.000 0.997 220 L CA -0.783 54.039 54.840 -0.030 0.000 0.818 220 L CB 1.971 44.078 42.059 0.079 0.000 1.310 220 L HN 0.580 nan 8.230 nan 0.000 0.416 221 L N 3.597 124.774 121.223 -0.077 0.000 2.362 221 L HA 0.643 4.983 4.340 0.000 0.000 0.275 221 L C -1.002 175.779 176.870 -0.149 0.000 0.998 221 L CA 0.185 54.957 54.840 -0.114 0.000 0.820 221 L CB 1.859 43.912 42.059 -0.011 0.000 1.270 221 L HN 0.818 nan 8.230 nan 0.000 0.415 222 E N 2.952 122.943 120.200 -0.347 0.000 2.408 222 E HA 0.687 5.037 4.350 0.000 0.000 0.275 222 E C -1.939 174.273 176.600 -0.646 0.000 0.935 222 E CA -0.557 55.670 56.400 -0.289 0.000 0.775 222 E CB 1.843 31.428 29.700 -0.191 0.000 1.277 222 E HN 0.482 nan 8.360 nan 0.000 0.455 223 F N 1.166 121.108 119.950 -0.012 0.000 2.574 223 F HA 0.569 5.096 4.527 0.000 0.000 0.313 223 F C -0.961 174.827 175.800 -0.020 0.000 1.130 223 F CA -0.865 57.136 58.000 0.001 0.000 0.936 223 F CB 1.987 40.994 39.000 0.011 0.000 1.219 223 F HN 0.109 nan 8.300 nan 0.000 0.445 224 V N 1.686 121.664 119.914 0.108 0.000 2.733 224 V HA 0.728 4.848 4.120 0.000 0.000 0.306 224 V C -0.922 175.147 176.094 -0.041 0.000 1.084 224 V CA -0.659 61.641 62.300 -0.001 0.000 0.905 224 V CB 2.398 34.180 31.823 -0.068 0.000 1.010 224 V HN 0.828 nan 8.190 nan 0.000 0.424 225 T N 2.798 117.287 114.554 -0.108 0.000 2.991 225 T HA 0.727 5.077 4.350 0.000 0.000 0.303 225 T C -0.068 174.447 174.700 -0.308 0.000 1.015 225 T CA -0.297 61.700 62.100 -0.172 0.000 1.007 225 T CB 1.822 70.635 68.868 -0.093 0.000 1.034 225 T HN 1.000 nan 8.240 nan 0.000 0.446 226 A N 2.216 124.757 122.820 -0.465 0.000 2.313 226 A HA 0.966 5.287 4.320 0.000 0.000 0.261 226 A C 0.452 177.766 177.584 -0.449 0.000 1.090 226 A CA 0.103 51.794 52.037 -0.576 0.000 0.807 226 A CB 0.098 18.449 19.000 -1.082 0.000 1.055 226 A HN 1.682 nan 8.150 nan 0.000 0.492 227 A N -0.970 121.555 122.820 -0.491 0.000 2.361 227 A HA 0.812 5.132 4.320 0.000 0.000 0.297 227 A C 0.221 177.567 177.584 -0.396 0.000 1.036 227 A CA 0.336 52.141 52.037 -0.386 0.000 0.589 227 A CB -0.384 18.340 19.000 -0.459 0.000 1.418 227 A HN 2.988 nan 8.150 nan 0.000 0.539 228 G N 0.000 108.774 108.800 -0.044 0.000 5.446 228 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 228 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 228 G CA 0.000 45.267 45.100 0.279 0.000 0.502 228 G HN 0.000 nan 8.290 nan 0.000 0.925