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 3p30_1_L DATA FIRST_RESID 3 DATA SEQUENCE VLTQPPSXVS GTPGQRVTIS cSGSNIGNNY VYWYQQLPGT APKLLIYKNN DATA SEQUENCE IRPSGVPDRF SGSKSGTSAS LAISGLRSED EADYYcAAWD DSPYVFGAGT DATA SEQUENCE KLTLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPIKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHRSYS cQVTHEGSTV DATA SEQUENCE EKTVAP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.112 176.094 0.030 0.000 1.182 3 V CA 0.000 62.317 62.300 0.028 0.000 1.235 3 V CB 0.000 31.824 31.823 0.001 0.000 1.184 4 L N 2.535 123.781 121.223 0.039 0.000 2.360 4 L HA 0.409 4.750 4.340 0.001 0.000 0.276 4 L C 0.306 177.209 176.870 0.056 0.000 1.121 4 L CA 0.652 55.513 54.840 0.035 0.000 0.845 4 L CB 0.834 42.907 42.059 0.022 0.000 1.143 4 L HN 0.199 nan 8.230 nan 0.000 0.452 5 T N 3.615 118.198 114.554 0.049 0.000 2.743 5 T HA 0.344 4.695 4.350 0.001 0.000 0.293 5 T C -0.159 174.585 174.700 0.075 0.000 0.945 5 T CA -0.524 61.611 62.100 0.059 0.000 1.030 5 T CB 0.907 69.803 68.868 0.047 0.000 0.912 5 T HN 0.503 nan 8.240 nan 0.000 0.483 6 Q N 2.953 122.805 119.800 0.086 0.000 2.375 6 Q HA 0.396 4.737 4.340 0.001 0.000 0.271 6 Q C -2.475 173.573 176.000 0.080 0.000 1.074 6 Q CA -2.302 53.563 55.803 0.103 0.000 0.808 6 Q CB 2.160 30.973 28.738 0.126 0.000 1.327 6 Q HN 0.422 nan 8.270 nan 0.000 0.441 7 P HA 0.038 nan 4.420 nan 0.000 0.268 7 P C -2.144 175.182 177.300 0.042 0.000 1.205 7 P CA -0.995 62.133 63.100 0.047 0.000 0.771 7 P CB 0.609 32.330 31.700 0.036 0.000 0.858 8 P HA -0.110 nan 4.420 nan 0.000 0.215 8 P C 0.663 177.974 177.300 0.019 0.000 1.157 8 P CA 1.336 64.452 63.100 0.026 0.000 0.868 8 P CB 0.347 32.056 31.700 0.015 0.000 0.788 12 S N 1.308 116.987 115.700 -0.034 0.000 2.666 12 S HA 0.957 5.428 4.470 0.001 0.000 0.279 12 S C 0.368 174.951 174.600 -0.030 0.000 1.149 12 S CA -0.037 58.149 58.200 -0.022 0.000 1.020 12 S CB 1.684 64.874 63.200 -0.017 0.000 1.127 12 S HN 1.879 nan 8.310 nan 0.000 0.537 13 G N 1.299 110.088 108.800 -0.020 0.000 2.050 13 G HA2 0.372 4.333 3.960 0.001 0.000 0.274 13 G HA3 0.372 4.333 3.960 0.001 0.000 0.274 13 G C -0.573 174.317 174.900 -0.016 0.000 1.733 13 G CA -0.653 44.430 45.100 -0.028 0.000 0.905 13 G HN 0.777 nan 8.290 nan 0.000 0.728 14 T N 1.154 115.699 114.554 -0.015 0.000 2.900 14 T HA 0.538 4.888 4.350 0.001 0.000 0.307 14 T C -2.312 172.379 174.700 -0.015 0.000 1.065 14 T CA -1.258 60.837 62.100 -0.008 0.000 1.105 14 T CB 1.252 70.116 68.868 -0.007 0.000 0.979 14 T HN 0.241 nan 8.240 nan 0.000 0.544 15 P HA 0.242 nan 4.420 nan 0.000 0.258 15 P C 1.091 178.378 177.300 -0.022 0.000 1.187 15 P CA 1.171 64.263 63.100 -0.012 0.000 0.767 15 P CB -0.083 31.616 31.700 -0.002 0.000 0.770 16 G N 2.179 110.958 108.800 -0.035 0.000 2.316 16 G HA2 -0.177 3.784 3.960 0.001 0.000 0.203 16 G HA3 -0.177 3.784 3.960 0.001 0.000 0.203 16 G C 0.170 175.036 174.900 -0.056 0.000 0.999 16 G CA -0.508 44.566 45.100 -0.043 0.000 0.649 16 G HN 0.514 nan 8.290 nan 0.000 0.489 17 Q N 0.741 120.507 119.800 -0.057 0.000 2.417 17 Q HA 0.589 4.930 4.340 0.001 0.000 0.241 17 Q C 0.666 176.610 176.000 -0.093 0.000 1.008 17 Q CA 0.287 56.051 55.803 -0.065 0.000 0.901 17 Q CB 0.460 29.165 28.738 -0.055 0.000 1.259 17 Q HN 0.662 nan 8.270 nan 0.000 0.489 18 R N 0.688 121.130 120.500 -0.096 0.000 2.297 18 R HA 0.503 4.844 4.340 0.001 0.000 0.308 18 R C -0.805 175.420 176.300 -0.125 0.000 1.029 18 R CA -0.434 55.592 56.100 -0.124 0.000 0.929 18 R CB 0.506 30.738 30.300 -0.112 0.000 1.046 18 R HN 0.449 nan 8.270 nan 0.000 0.461 19 V N 2.561 122.379 119.914 -0.161 0.000 2.448 19 V HA 0.516 4.636 4.120 0.001 0.000 0.295 19 V C 0.011 175.994 176.094 -0.185 0.000 1.025 19 V CA -0.699 61.508 62.300 -0.156 0.000 0.859 19 V CB 2.192 33.918 31.823 -0.163 0.000 0.988 19 V HN 0.951 nan 8.190 nan 0.000 0.431 20 T N 6.285 120.751 114.554 -0.146 0.000 2.771 20 T HA 0.633 4.984 4.350 0.001 0.000 0.281 20 T C -0.220 174.402 174.700 -0.129 0.000 0.982 20 T CA -0.096 61.914 62.100 -0.149 0.000 0.978 20 T CB 0.826 69.633 68.868 -0.101 0.000 0.930 20 T HN 0.391 nan 8.240 nan 0.000 0.447 21 I N 3.584 124.050 120.570 -0.172 0.000 2.330 21 I HA 0.270 4.441 4.170 0.001 0.000 0.289 21 I C 0.849 177.006 176.117 0.068 0.000 1.001 21 I CA -0.594 60.664 61.300 -0.071 0.000 1.193 21 I CB 1.236 39.170 38.000 -0.109 0.000 1.345 21 I HN 0.647 nan 8.210 nan 0.000 0.461 22 S N 4.615 120.390 115.700 0.124 0.000 2.617 22 S HA 0.457 4.928 4.470 0.001 0.000 0.269 22 S C -0.350 174.415 174.600 0.274 0.000 1.292 22 S CA -0.694 57.613 58.200 0.178 0.000 1.010 22 S CB 1.786 65.044 63.200 0.096 0.000 0.944 22 S HN 0.756 nan 8.310 nan 0.000 0.536 23 c N 2.715 121.463 118.600 0.248 0.000 3.078 23 c HA 0.572 5.143 4.570 0.001 0.000 0.320 23 c C -0.156 173.990 174.090 0.093 0.000 1.039 23 c CA -0.458 55.969 56.329 0.163 0.000 1.386 23 c CB -0.557 42.010 42.510 0.094 0.000 1.836 23 c HN 0.918 nan 8.230 nan 0.000 0.514 24 S N 3.058 118.800 115.700 0.070 0.000 2.528 24 S HA 0.730 5.200 4.470 0.001 0.000 0.277 24 S C 0.535 175.152 174.600 0.029 0.000 1.297 24 S CA 0.182 58.410 58.200 0.047 0.000 1.052 24 S CB 1.280 64.504 63.200 0.041 0.000 0.917 24 S HN 1.106 nan 8.310 nan 0.000 0.492 25 G N 1.181 109.993 108.800 0.019 0.000 2.866 25 G HA2 0.530 4.490 3.960 0.001 0.000 0.289 25 G HA3 0.530 4.490 3.960 0.001 0.000 0.289 25 G C 0.230 175.130 174.900 0.000 0.000 1.396 25 G CA -0.566 44.537 45.100 0.006 0.000 0.848 25 G HN 0.552 nan 8.290 nan 0.000 0.515 26 S N -0.049 115.645 115.700 -0.010 0.000 2.346 26 S HA 0.077 4.548 4.470 0.001 0.000 0.204 26 S C 1.934 176.524 174.600 -0.015 0.000 1.008 26 S CA 1.355 59.546 58.200 -0.014 0.000 0.925 26 S CB -0.349 62.836 63.200 -0.025 0.000 0.903 26 S HN 1.105 nan 8.310 nan 0.000 0.537 27 N N 1.537 120.205 118.700 -0.053 0.000 3.401 27 N HA -0.280 4.460 4.740 0.001 0.000 0.217 27 N C 0.853 176.367 175.510 0.006 0.000 0.158 27 N CA 2.247 55.273 53.050 -0.040 0.000 3.479 27 N CB -1.721 36.729 38.487 -0.063 0.000 1.108 27 N HN 0.393 nan 8.380 nan 0.000 0.294 28 I N 0.559 121.127 120.570 -0.004 0.000 2.235 28 I HA 0.063 4.234 4.170 0.001 0.000 0.241 28 I C 2.545 178.657 176.117 -0.009 0.000 1.085 28 I CA 1.852 63.152 61.300 0.000 0.000 1.378 28 I CB -1.834 36.167 38.000 0.001 0.000 1.076 28 I HN 0.574 nan 8.210 nan 0.000 0.415 29 G N 0.382 109.176 108.800 -0.010 0.000 3.028 29 G HA2 -0.025 3.936 3.960 0.001 0.000 0.205 29 G HA3 -0.025 3.936 3.960 0.001 0.000 0.205 29 G C 0.882 175.769 174.900 -0.022 0.000 1.182 29 G CA 0.988 46.079 45.100 -0.016 0.000 0.860 29 G HN 0.611 nan 8.290 nan 0.000 0.507 30 N N -0.860 117.827 118.700 -0.022 0.000 2.026 30 N HA 0.140 4.881 4.740 0.001 0.000 0.239 30 N C 0.476 175.957 175.510 -0.048 0.000 1.283 30 N CA 0.113 53.150 53.050 -0.022 0.000 0.816 30 N CB 0.290 38.787 38.487 0.017 0.000 1.263 30 N HN 0.357 nan 8.380 nan 0.000 0.470 31 N N -1.357 117.328 118.700 -0.024 0.000 2.577 31 N HA 0.615 5.356 4.740 0.001 0.000 0.285 31 N C -1.392 174.064 175.510 -0.089 0.000 1.309 31 N CA -0.539 52.492 53.050 -0.031 0.000 0.798 31 N CB 0.830 39.460 38.487 0.237 0.000 1.463 31 N HN 0.336 nan 8.380 nan 0.000 0.518 32 Y N -0.271 120.055 120.300 0.044 0.000 2.457 32 Y HA 0.297 4.849 4.550 0.003 0.000 0.341 32 Y C 0.274 176.069 175.900 -0.174 0.000 1.240 32 Y CA -0.307 57.724 58.100 -0.115 0.000 1.437 32 Y CB 0.451 38.769 38.460 -0.237 0.000 1.328 32 Y HN 0.016 nan 8.280 nan 0.000 0.588 33 V N 3.164 123.006 119.914 -0.119 0.000 2.459 33 V HA 0.328 4.448 4.120 0.001 0.000 0.295 33 V C -0.999 174.905 176.094 -0.317 0.000 1.029 33 V CA -1.184 61.031 62.300 -0.142 0.000 0.874 33 V CB 0.758 32.562 31.823 -0.033 0.000 0.985 33 V HN 0.530 nan 8.190 nan 0.000 0.438 34 Y N 2.198 122.462 120.300 -0.061 0.000 2.429 34 Y HA 0.625 5.175 4.550 -0.000 0.000 0.342 34 Y C -0.548 175.175 175.900 -0.295 0.000 1.004 34 Y CA -0.650 57.397 58.100 -0.089 0.000 1.075 34 Y CB 1.810 40.236 38.460 -0.057 0.000 1.214 34 Y HN 0.593 nan 8.280 nan 0.000 0.455 35 W N 2.124 123.392 121.300 -0.054 0.000 2.736 35 W HA 0.640 5.300 4.660 -0.000 0.000 0.335 35 W C -1.549 174.835 176.519 -0.225 0.000 1.059 35 W CA -0.891 56.457 57.345 0.004 0.000 1.226 35 W CB 1.262 30.785 29.460 0.105 0.000 1.416 35 W HN 0.337 nan 8.180 nan 0.000 0.505 36 Y N 1.055 121.676 120.300 0.536 0.000 2.477 36 Y HA 0.349 4.900 4.550 0.001 0.000 0.347 36 Y C -0.117 175.953 175.900 0.283 0.000 0.981 36 Y CA -1.328 56.988 58.100 0.360 0.000 1.033 36 Y CB 2.172 40.818 38.460 0.309 0.000 1.245 36 Y HN 0.283 nan 8.280 nan 0.000 0.455 37 Q N 2.907 122.842 119.800 0.225 0.000 2.293 37 Q HA 0.344 4.685 4.340 0.001 0.000 0.261 37 Q C -1.348 174.631 176.000 -0.036 0.000 0.960 37 Q CA -0.783 54.942 55.803 -0.129 0.000 0.882 37 Q CB 1.586 30.188 28.738 -0.226 0.000 1.275 37 Q HN 0.772 nan 8.270 nan 0.000 0.445 38 Q N 5.090 124.840 119.800 -0.084 0.000 2.394 38 Q HA 0.338 4.678 4.340 0.001 0.000 0.261 38 Q C -1.357 174.625 176.000 -0.030 0.000 1.023 38 Q CA -0.433 55.381 55.803 0.017 0.000 0.720 38 Q CB 0.936 29.777 28.738 0.172 0.000 1.241 38 Q HN 0.701 nan 8.270 nan 0.000 0.483 39 L N 5.270 126.477 121.223 -0.026 0.000 2.416 39 L HA 0.321 4.662 4.340 0.001 0.000 0.272 39 L C -2.008 174.871 176.870 0.015 0.000 1.161 39 L CA -1.869 52.968 54.840 -0.005 0.000 0.845 39 L CB 0.249 42.311 42.059 0.004 0.000 1.119 39 L HN 0.448 nan 8.230 nan 0.000 0.464 40 P HA -0.016 nan 4.420 nan 0.000 0.260 40 P C 0.808 178.122 177.300 0.024 0.000 1.172 40 P CA 1.125 64.246 63.100 0.035 0.000 0.760 40 P CB 0.697 32.424 31.700 0.045 0.000 0.773 41 G N 2.125 110.936 108.800 0.018 0.000 2.420 41 G HA2 -0.236 3.725 3.960 0.001 0.000 0.221 41 G HA3 -0.236 3.725 3.960 0.001 0.000 0.221 41 G C 0.431 175.329 174.900 -0.002 0.000 1.117 41 G CA 0.279 45.384 45.100 0.008 0.000 0.657 41 G HN 0.792 nan 8.290 nan 0.000 0.512 42 T N -0.188 114.366 114.554 -0.001 0.000 2.874 42 T HA 0.773 5.123 4.350 0.001 0.000 0.281 42 T C 0.670 175.359 174.700 -0.019 0.000 0.994 42 T CA 0.657 62.752 62.100 -0.008 0.000 1.015 42 T CB 1.772 70.638 68.868 -0.003 0.000 1.028 42 T HN 1.817 nan 8.240 nan 0.000 0.523 43 A N 1.994 124.796 122.820 -0.029 0.000 2.407 43 A HA 0.547 4.867 4.320 0.001 0.000 0.248 43 A C -2.262 175.300 177.584 -0.035 0.000 1.082 43 A CA -1.585 50.422 52.037 -0.050 0.000 0.785 43 A CB -0.899 18.068 19.000 -0.056 0.000 1.020 43 A HN 0.727 nan 8.150 nan 0.000 0.489 44 P HA 0.339 nan 4.420 nan 0.000 0.264 44 P C -0.051 177.291 177.300 0.069 0.000 1.229 44 P CA 0.486 63.580 63.100 -0.010 0.000 0.780 44 P CB 0.154 31.758 31.700 -0.160 0.000 0.808 45 K N 3.383 123.855 120.400 0.121 0.000 2.143 45 K HA 0.332 4.653 4.320 0.001 0.000 0.272 45 K C -0.289 176.466 176.600 0.258 0.000 1.001 45 K CA -0.867 55.504 56.287 0.141 0.000 0.915 45 K CB 0.389 32.923 32.500 0.056 0.000 1.047 45 K HN 0.515 nan 8.250 nan 0.000 0.458 46 L N 2.553 123.922 121.223 0.243 0.000 2.462 46 L HA 0.237 4.578 4.340 0.001 0.000 0.272 46 L C 0.894 177.806 176.870 0.071 0.000 1.166 46 L CA 0.037 54.968 54.840 0.152 0.000 0.880 46 L CB 0.669 42.793 42.059 0.109 0.000 1.142 46 L HN 0.828 nan 8.230 nan 0.000 0.473 47 L N 5.638 126.892 121.223 0.051 0.000 2.433 47 L HA 0.440 4.781 4.340 0.001 0.000 0.200 47 L C -0.113 176.805 176.870 0.080 0.000 1.059 47 L CA 0.594 55.446 54.840 0.020 0.000 0.835 47 L CB 0.394 42.482 42.059 0.047 0.000 1.076 47 L HN 0.472 nan 8.230 nan 0.000 0.481 48 I N 0.233 120.903 120.570 0.168 0.000 2.534 48 I HA 0.266 4.437 4.170 0.001 0.000 0.288 48 I C -1.278 174.989 176.117 0.250 0.000 1.077 48 I CA -0.610 60.802 61.300 0.187 0.000 1.051 48 I CB 1.528 39.637 38.000 0.181 0.000 1.234 48 I HN 0.121 nan 8.210 nan 0.000 0.425 49 Y N 4.409 124.761 120.300 0.086 0.000 2.524 49 Y HA 0.578 5.128 4.550 0.001 0.000 0.344 49 Y C 0.306 176.150 175.900 -0.094 0.000 1.012 49 Y CA -1.428 56.731 58.100 0.098 0.000 1.068 49 Y CB 1.238 39.829 38.460 0.219 0.000 1.249 49 Y HN 0.496 nan 8.280 nan 0.000 0.468 50 K N 2.958 123.146 120.400 -0.353 0.000 3.451 50 K HA -0.271 4.050 4.320 0.001 0.000 0.273 50 K C -0.823 175.703 176.600 -0.123 0.000 0.944 50 K CA 1.063 57.119 56.287 -0.385 0.000 0.734 50 K CB -1.713 30.598 32.500 -0.315 0.000 1.437 50 K HN 0.967 nan 8.250 nan 0.000 0.454 51 N N 0.895 119.549 118.700 -0.077 0.000 2.537 51 N HA -0.231 4.510 4.740 0.001 0.000 0.286 51 N C 0.599 176.089 175.510 -0.032 0.000 1.245 51 N CA 1.438 54.497 53.050 0.014 0.000 0.704 51 N CB -1.111 37.424 38.487 0.081 0.000 0.910 51 N HN 0.863 nan 8.380 nan 0.000 0.542 52 N N -1.425 117.251 118.700 -0.041 0.000 2.926 52 N HA -0.232 4.509 4.740 0.001 0.000 0.192 52 N C -0.484 174.938 175.510 -0.146 0.000 1.055 52 N CA 0.931 53.943 53.050 -0.063 0.000 1.022 52 N CB -0.962 37.501 38.487 -0.041 0.000 0.974 52 N HN 0.508 nan 8.380 nan 0.000 0.569 53 I N 2.145 122.533 120.570 -0.303 0.000 2.588 53 I HA 0.110 4.281 4.170 0.001 0.000 0.283 53 I C 0.901 176.691 176.117 -0.545 0.000 1.119 53 I CA 0.283 61.284 61.300 -0.498 0.000 1.419 53 I CB 0.758 38.281 38.000 -0.795 0.000 1.394 53 I HN 0.140 nan 8.210 nan 0.000 0.562 54 R N 6.381 126.744 120.500 -0.228 0.000 2.445 54 R HA 0.489 4.830 4.340 0.001 0.000 0.308 54 R C -2.506 173.952 176.300 0.262 0.000 0.961 54 R CA -1.630 54.489 56.100 0.032 0.000 0.862 54 R CB 1.650 31.973 30.300 0.039 0.000 1.144 54 R HN 0.314 nan 8.270 nan 0.000 0.447 55 P HA 0.101 nan 4.420 nan 0.000 0.274 55 P C -0.922 176.454 177.300 0.127 0.000 1.246 55 P CA -0.329 62.922 63.100 0.253 0.000 0.795 55 P CB 0.722 32.507 31.700 0.142 0.000 1.006 56 S N 0.439 116.188 115.700 0.083 0.000 2.488 56 S HA 0.417 4.888 4.470 0.001 0.000 0.278 56 S C 1.299 175.923 174.600 0.040 0.000 1.259 56 S CA 0.736 58.969 58.200 0.056 0.000 1.061 56 S CB -0.214 63.009 63.200 0.039 0.000 0.910 56 S HN 0.898 nan 8.310 nan 0.000 0.491 57 G N 2.149 110.974 108.800 0.041 0.000 2.436 57 G HA2 -0.238 3.722 3.960 0.001 0.000 0.204 57 G HA3 -0.238 3.722 3.960 0.001 0.000 0.204 57 G C 0.038 174.959 174.900 0.036 0.000 1.026 57 G CA -0.341 44.780 45.100 0.034 0.000 0.658 57 G HN 0.722 nan 8.290 nan 0.000 0.499 58 V N 3.973 123.903 119.914 0.027 0.000 2.529 58 V HA 0.374 4.495 4.120 0.001 0.000 0.292 58 V C -1.216 174.933 176.094 0.091 0.000 1.028 58 V CA -0.619 61.686 62.300 0.007 0.000 1.074 58 V CB 0.754 32.550 31.823 -0.044 0.000 0.958 58 V HN 0.281 nan 8.190 nan 0.000 0.481 59 P HA 0.066 nan 4.420 nan 0.000 0.269 59 P C 0.786 178.220 177.300 0.222 0.000 1.215 59 P CA -0.229 62.997 63.100 0.209 0.000 0.780 59 P CB 0.544 32.406 31.700 0.270 0.000 0.898 60 D N 1.614 122.088 120.400 0.123 0.000 2.263 60 D HA -0.153 4.488 4.640 0.001 0.000 0.208 60 D C 1.689 178.023 176.300 0.057 0.000 0.971 60 D CA 0.887 54.935 54.000 0.080 0.000 0.867 60 D CB 0.180 41.004 40.800 0.040 0.000 0.929 60 D HN 0.412 nan 8.370 nan 0.000 0.492 61 R N -0.618 119.901 120.500 0.032 0.000 2.152 61 R HA -0.097 4.244 4.340 0.001 0.000 0.232 61 R C 0.587 176.762 176.300 -0.208 0.000 1.117 61 R CA 0.458 56.492 56.100 -0.111 0.000 0.981 61 R CB -0.694 29.489 30.300 -0.195 0.000 0.870 61 R HN 0.023 nan 8.270 nan 0.000 0.451 62 F N 2.314 122.238 119.950 -0.042 0.000 2.427 62 F HA 0.208 4.736 4.527 0.002 0.000 0.352 62 F C 0.324 176.071 175.800 -0.088 0.000 1.100 62 F CA -0.166 57.791 58.000 -0.072 0.000 1.191 62 F CB 1.485 40.467 39.000 -0.030 0.000 1.128 62 F HN 0.072 nan 8.300 nan 0.000 0.533 63 S N 1.589 117.295 115.700 0.010 0.000 2.668 63 S HA 0.729 5.199 4.470 0.001 0.000 0.277 63 S C -0.583 173.944 174.600 -0.122 0.000 1.170 63 S CA -0.936 57.237 58.200 -0.045 0.000 0.994 63 S CB 1.204 64.368 63.200 -0.059 0.000 1.051 63 S HN 0.904 nan 8.310 nan 0.000 0.484 64 G N 1.571 110.309 108.800 -0.104 0.000 2.348 64 G HA2 0.628 4.589 3.960 0.001 0.000 0.312 64 G HA3 0.628 4.589 3.960 0.001 0.000 0.312 64 G C -0.299 174.582 174.900 -0.031 0.000 1.126 64 G CA -0.571 44.455 45.100 -0.123 0.000 0.865 64 G HN 1.320 nan 8.290 nan 0.000 0.474 65 S N 0.631 116.332 115.700 0.001 0.000 2.595 65 S HA 0.814 5.285 4.470 0.001 0.000 0.281 65 S C -0.872 173.778 174.600 0.084 0.000 1.117 65 S CA -1.014 57.202 58.200 0.027 0.000 0.873 65 S CB 2.687 65.883 63.200 -0.007 0.000 1.108 65 S HN 0.757 nan 8.310 nan 0.000 0.477 66 K N 0.205 120.639 120.400 0.058 0.000 2.535 66 K HA 0.569 4.889 4.320 0.001 0.000 0.251 66 K C -1.880 174.738 176.600 0.030 0.000 0.942 66 K CA -0.299 56.025 56.287 0.062 0.000 0.798 66 K CB 2.044 34.579 32.500 0.057 0.000 1.267 66 K HN 0.711 nan 8.250 nan 0.000 0.434 67 S N 2.849 118.567 115.700 0.030 0.000 2.673 67 S HA 0.598 5.068 4.470 0.001 0.000 0.256 67 S C 0.047 174.655 174.600 0.013 0.000 1.141 67 S CA 0.598 58.807 58.200 0.015 0.000 1.109 67 S CB 0.580 63.788 63.200 0.012 0.000 1.101 67 S HN 1.158 nan 8.310 nan 0.000 0.471 68 G N 3.671 112.473 108.800 0.004 0.000 2.552 68 G HA2 -0.307 3.653 3.960 0.001 0.000 0.267 68 G HA3 -0.307 3.653 3.960 0.001 0.000 0.267 68 G C 0.771 175.673 174.900 0.004 0.000 1.174 68 G CA 0.854 45.955 45.100 0.002 0.000 0.955 68 G HN 1.657 nan 8.290 nan 0.000 0.546 69 T N -1.336 113.223 114.554 0.008 0.000 3.105 69 T HA 0.568 4.919 4.350 0.001 0.000 0.253 69 T C 0.716 175.428 174.700 0.020 0.000 1.047 69 T CA 1.197 63.302 62.100 0.008 0.000 0.944 69 T CB -0.130 68.740 68.868 0.004 0.000 1.016 69 T HN 1.886 nan 8.240 nan 0.000 0.544 70 S N 0.443 116.162 115.700 0.032 0.000 2.532 70 S HA 0.855 5.326 4.470 0.001 0.000 0.299 70 S C -0.533 174.115 174.600 0.081 0.000 1.105 70 S CA -0.936 57.296 58.200 0.054 0.000 1.018 70 S CB 1.857 65.087 63.200 0.050 0.000 1.021 70 S HN 0.577 nan 8.310 nan 0.000 0.483 71 A N 2.114 125.013 122.820 0.131 0.000 2.354 71 A HA 0.955 5.276 4.320 0.001 0.000 0.321 71 A C -0.061 177.720 177.584 0.328 0.000 1.125 71 A CA -0.774 51.394 52.037 0.217 0.000 0.799 71 A CB 1.447 20.600 19.000 0.255 0.000 1.293 71 A HN 1.717 nan 8.150 nan 0.000 0.452 72 S N 0.208 116.081 115.700 0.288 0.000 2.540 72 S HA 0.646 5.116 4.470 0.001 0.000 0.275 72 S C -1.216 173.294 174.600 -0.150 0.000 1.123 72 S CA -0.575 57.710 58.200 0.142 0.000 0.907 72 S CB 1.295 64.515 63.200 0.035 0.000 1.081 72 S HN 1.436 nan 8.310 nan 0.000 0.476 73 L N 2.682 123.562 121.223 -0.573 0.000 2.298 73 L HA 0.851 5.191 4.340 0.001 0.000 0.284 73 L C -0.230 176.347 176.870 -0.489 0.000 1.013 73 L CA -0.386 53.925 54.840 -0.883 0.000 0.824 73 L CB 1.045 42.019 42.059 -1.809 0.000 1.221 73 L HN 1.024 nan 8.230 nan 0.000 0.418 74 A N 6.552 129.170 122.820 -0.337 0.000 2.276 74 A HA 0.731 5.051 4.320 0.001 0.000 0.316 74 A C -0.552 176.862 177.584 -0.283 0.000 1.229 74 A CA -0.380 51.503 52.037 -0.256 0.000 0.851 74 A CB 0.143 19.035 19.000 -0.180 0.000 1.165 74 A HN 0.711 nan 8.150 nan 0.000 0.513 75 I N 2.691 123.062 120.570 -0.331 0.000 2.428 75 I HA 0.200 4.371 4.170 0.001 0.000 0.279 75 I C 0.179 176.076 176.117 -0.367 0.000 1.040 75 I CA 0.045 61.061 61.300 -0.474 0.000 1.171 75 I CB 1.489 39.170 38.000 -0.531 0.000 1.312 75 I HN 0.472 nan 8.210 nan 0.000 0.470 76 S N 3.650 119.149 115.700 -0.335 0.000 2.586 76 S HA 0.571 5.042 4.470 0.001 0.000 0.274 76 S C 0.673 175.139 174.600 -0.223 0.000 1.281 76 S CA -0.165 57.900 58.200 -0.226 0.000 1.035 76 S CB 1.494 64.595 63.200 -0.165 0.000 0.962 76 S HN 1.011 nan 8.310 nan 0.000 0.512 77 G N 1.781 110.490 108.800 -0.151 0.000 2.381 77 G HA2 -0.209 3.752 3.960 0.001 0.000 0.281 77 G HA3 -0.209 3.752 3.960 0.001 0.000 0.281 77 G C -0.472 174.354 174.900 -0.124 0.000 0.984 77 G CA -0.415 44.616 45.100 -0.115 0.000 1.339 77 G HN 0.557 nan 8.290 nan 0.000 0.485 78 L N 0.868 122.026 121.223 -0.108 0.000 2.416 78 L HA 0.761 5.102 4.340 0.001 0.000 0.272 78 L C 0.902 177.751 176.870 -0.035 0.000 1.161 78 L CA 1.261 56.049 54.840 -0.087 0.000 0.845 78 L CB 0.519 42.535 42.059 -0.071 0.000 1.119 78 L HN 1.015 nan 8.230 nan 0.000 0.464 79 R N 1.423 121.921 120.500 -0.004 0.000 2.912 79 R HA 0.537 4.878 4.340 0.001 0.000 0.262 79 R C 0.985 177.316 176.300 0.051 0.000 1.057 79 R CA -0.022 56.093 56.100 0.025 0.000 0.981 79 R CB 0.318 30.639 30.300 0.035 0.000 1.201 79 R HN 0.808 nan 8.270 nan 0.000 0.484 80 S N -0.802 114.928 115.700 0.051 0.000 2.507 80 S HA -0.120 4.351 4.470 0.001 0.000 0.235 80 S C 0.912 175.558 174.600 0.076 0.000 0.988 80 S CA 1.688 59.923 58.200 0.059 0.000 0.944 80 S CB 0.058 63.286 63.200 0.047 0.000 0.762 80 S HN 0.762 nan 8.310 nan 0.000 0.526 81 E N 1.329 121.582 120.200 0.089 0.000 2.371 81 E HA 0.054 4.405 4.350 0.001 0.000 0.194 81 E C 0.962 177.653 176.600 0.151 0.000 1.012 81 E CA 0.667 57.131 56.400 0.106 0.000 0.860 81 E CB -0.086 29.678 29.700 0.107 0.000 0.811 81 E HN 0.491 nan 8.360 nan 0.000 0.502 82 D N 0.515 121.025 120.400 0.183 0.000 2.349 82 D HA -0.062 4.579 4.640 0.001 0.000 0.215 82 D C 0.072 176.542 176.300 0.283 0.000 1.016 82 D CA 0.230 54.404 54.000 0.290 0.000 0.870 82 D CB -0.014 40.945 40.800 0.265 0.000 0.917 82 D HN 0.193 nan 8.370 nan 0.000 0.524 83 E N 0.883 121.190 120.200 0.179 0.000 1.939 83 E HA 0.287 4.638 4.350 0.001 0.000 0.259 83 E C -0.609 176.071 176.600 0.134 0.000 1.259 83 E CA -0.330 56.164 56.400 0.157 0.000 0.971 83 E CB -0.018 29.749 29.700 0.111 0.000 1.055 83 E HN 0.110 nan 8.360 nan 0.000 0.420 84 A N 4.128 127.046 122.820 0.164 0.000 2.529 84 A HA 0.445 4.766 4.320 0.001 0.000 0.296 84 A C -1.466 176.111 177.584 -0.012 0.000 1.205 84 A CA -0.994 51.047 52.037 0.008 0.000 0.671 84 A CB 1.231 20.132 19.000 -0.164 0.000 1.301 84 A HN 0.489 nan 8.150 nan 0.000 0.450 85 D N 0.067 120.390 120.400 -0.129 0.000 2.198 85 D HA 0.588 5.228 4.640 0.001 0.000 0.245 85 D C -1.478 174.603 176.300 -0.366 0.000 1.079 85 D CA 0.720 54.627 54.000 -0.154 0.000 0.854 85 D CB 0.760 41.512 40.800 -0.081 0.000 1.148 85 D HN 0.331 nan 8.370 nan 0.000 0.456 86 Y N 1.277 121.428 120.300 -0.248 0.000 2.393 86 Y HA 0.483 5.033 4.550 0.001 0.000 0.341 86 Y C -0.783 175.009 175.900 -0.179 0.000 0.988 86 Y CA -0.893 57.192 58.100 -0.026 0.000 1.078 86 Y CB 1.176 39.741 38.460 0.175 0.000 1.203 86 Y HN 0.307 nan 8.280 nan 0.000 0.453 87 Y N 1.604 122.208 120.300 0.508 0.000 2.361 87 Y HA 0.505 5.055 4.550 0.001 0.000 0.337 87 Y C -0.116 175.950 175.900 0.277 0.000 0.965 87 Y CA -1.511 56.812 58.100 0.371 0.000 1.091 87 Y CB 1.290 39.935 38.460 0.308 0.000 1.182 87 Y HN 0.735 nan 8.280 nan 0.000 0.450 88 c N 0.990 119.596 118.600 0.010 0.000 2.405 88 c HA 0.993 5.564 4.570 0.001 0.000 0.365 88 c C 0.244 174.284 174.090 -0.083 0.000 1.233 88 c CA -0.594 55.395 56.329 -0.567 0.000 2.230 88 c CB -0.036 41.758 42.510 -1.194 0.000 2.443 88 c HN 1.004 nan 8.230 nan 0.000 0.556 89 A N 1.961 124.730 122.820 -0.084 0.000 2.515 89 A HA 1.027 5.348 4.320 0.001 0.000 0.298 89 A C -0.504 177.124 177.584 0.073 0.000 1.059 89 A CA 0.067 52.099 52.037 -0.007 0.000 0.698 89 A CB 1.431 20.475 19.000 0.074 0.000 1.289 89 A HN 2.513 nan 8.150 nan 0.000 0.404 90 A N -0.051 122.794 122.820 0.042 0.000 2.606 90 A HA 0.640 4.961 4.320 0.001 0.000 0.293 90 A C -1.701 175.991 177.584 0.180 0.000 1.082 90 A CA -0.403 51.743 52.037 0.183 0.000 0.685 90 A CB 0.601 19.650 19.000 0.082 0.000 1.284 90 A HN 1.635 nan 8.150 nan 0.000 0.408 91 W N 1.748 123.108 121.300 0.100 0.000 2.322 91 W HA 0.548 5.210 4.660 0.003 0.000 0.307 91 W C -0.767 175.706 176.519 -0.077 0.000 1.220 91 W CA 0.537 57.853 57.345 -0.048 0.000 1.210 91 W CB 0.945 30.387 29.460 -0.029 0.000 1.223 91 W HN 0.662 nan 8.180 nan 0.000 0.511 92 D N 3.706 123.624 120.400 -0.804 0.000 2.278 92 D HA 0.152 4.793 4.640 0.001 0.000 0.245 92 D C 0.186 175.858 176.300 -1.047 0.000 1.052 92 D CA -0.274 53.323 54.000 -0.671 0.000 0.834 92 D CB 1.649 42.211 40.800 -0.397 0.000 1.194 92 D HN 0.425 nan 8.370 nan 0.000 0.481 93 D N 0.538 120.525 120.400 -0.688 0.000 2.323 93 D HA -0.062 4.579 4.640 0.001 0.000 0.209 93 D C 1.658 177.763 176.300 -0.326 0.000 0.973 93 D CA 0.399 54.076 54.000 -0.538 0.000 0.874 93 D CB 0.296 40.968 40.800 -0.214 0.000 0.930 93 D HN 0.223 nan 8.370 nan 0.000 0.521 94 S N -0.184 115.352 115.700 -0.274 0.000 2.399 94 S HA -0.004 4.467 4.470 0.001 0.000 0.231 94 S C -1.740 172.759 174.600 -0.169 0.000 1.022 94 S CA 0.416 58.511 58.200 -0.175 0.000 0.983 94 S CB -0.481 62.636 63.200 -0.138 0.000 0.803 94 S HN 0.178 nan 8.310 nan 0.000 0.480 95 P HA 0.459 nan 4.420 nan 0.000 0.307 95 P C -1.650 175.452 177.300 -0.329 0.000 1.385 95 P CA -0.552 62.193 63.100 -0.593 0.000 1.108 95 P CB 0.716 32.148 31.700 -0.447 0.000 1.505 96 Y N -2.163 118.049 120.300 -0.148 0.000 2.809 96 Y HA -0.146 4.405 4.550 0.001 0.000 0.077 96 Y C -0.260 175.475 175.900 -0.275 0.000 1.945 96 Y CA -0.069 57.940 58.100 -0.151 0.000 1.154 96 Y CB -2.333 36.084 38.460 -0.071 0.000 1.808 96 Y HN 0.050 nan 8.280 nan 0.000 0.303 97 V N 4.802 124.598 119.914 -0.196 0.000 2.435 97 V HA 0.582 4.703 4.120 0.001 0.000 0.290 97 V C 0.260 176.199 176.094 -0.258 0.000 1.030 97 V CA -0.852 61.361 62.300 -0.146 0.000 0.881 97 V CB 1.281 33.051 31.823 -0.088 0.000 0.983 97 V HN 0.383 nan 8.190 nan 0.000 0.445 98 F N 1.828 121.812 119.950 0.056 0.000 2.450 98 F HA 0.747 5.274 4.527 0.000 0.000 0.328 98 F C 1.068 176.910 175.800 0.071 0.000 1.068 98 F CA -0.312 57.727 58.000 0.064 0.000 1.007 98 F CB 1.251 40.258 39.000 0.010 0.000 1.251 98 F HN 0.582 nan 8.300 nan 0.000 0.492 99 G N -0.162 108.825 108.800 0.312 0.000 2.547 99 G HA2 0.451 4.412 3.960 0.001 0.000 0.291 99 G HA3 0.451 4.412 3.960 0.001 0.000 0.291 99 G C 0.547 175.629 174.900 0.302 0.000 1.211 99 G CA -0.173 45.066 45.100 0.233 0.000 0.950 99 G HN 0.847 nan 8.290 nan 0.000 0.504 100 A N -1.001 121.956 122.820 0.228 0.000 1.872 100 A HA 0.522 4.843 4.320 0.001 0.000 0.214 100 A C 1.458 179.227 177.584 0.307 0.000 1.187 100 A CA 1.837 54.010 52.037 0.226 0.000 0.614 100 A CB -0.765 18.321 19.000 0.144 0.000 0.826 100 A HN 2.492 nan 8.150 nan 0.000 0.442 101 G N -3.206 105.705 108.800 0.185 0.000 2.528 101 G HA2 0.346 4.307 3.960 0.001 0.000 0.681 101 G HA3 0.346 4.307 3.960 0.001 0.000 0.681 101 G C -0.723 174.144 174.900 -0.055 0.000 1.340 101 G CA -0.343 44.684 45.100 -0.121 0.000 0.855 101 G HN 0.609 nan 8.290 nan 0.000 0.649 102 T N 1.152 115.657 114.554 -0.082 0.000 2.841 102 T HA 0.562 4.913 4.350 0.001 0.000 0.285 102 T C -0.034 174.702 174.700 0.060 0.000 0.991 102 T CA -0.603 61.518 62.100 0.035 0.000 0.966 102 T CB 1.789 70.717 68.868 0.101 0.000 0.962 102 T HN 0.681 nan 8.240 nan 0.000 0.438 103 K N 3.086 123.515 120.400 0.049 0.000 2.276 103 K HA 0.504 4.825 4.320 0.001 0.000 0.285 103 K C -0.906 175.744 176.600 0.083 0.000 1.062 103 K CA -0.771 55.556 56.287 0.067 0.000 0.918 103 K CB 0.234 32.753 32.500 0.031 0.000 1.055 103 K HN 0.407 nan 8.250 nan 0.000 0.477 104 L N 4.493 125.806 121.223 0.151 0.000 2.282 104 L HA 0.509 4.850 4.340 0.001 0.000 0.288 104 L C -0.612 176.317 176.870 0.099 0.000 1.033 104 L CA 0.447 55.357 54.840 0.117 0.000 0.807 104 L CB 1.431 43.591 42.059 0.169 0.000 1.209 104 L HN 0.820 nan 8.230 nan 0.000 0.423 105 T N 3.975 118.560 114.554 0.053 0.000 2.735 105 T HA 0.775 5.125 4.350 0.001 0.000 0.262 105 T C -1.171 173.556 174.700 0.045 0.000 0.955 105 T CA -0.658 61.474 62.100 0.053 0.000 1.022 105 T CB 1.144 70.033 68.868 0.036 0.000 1.455 105 T HN 0.521 nan 8.240 nan 0.000 0.583 106 L N 0.416 121.671 121.223 0.053 0.000 4.429 106 L HA 0.363 4.703 4.340 0.001 0.000 0.224 106 L C 0.439 177.336 176.870 0.046 0.000 1.075 106 L CA 0.228 55.100 54.840 0.055 0.000 1.418 106 L CB -0.496 41.587 42.059 0.041 0.000 1.814 106 L HN 0.808 nan 8.230 nan 0.000 0.723 107 G N 0.496 109.327 108.800 0.052 0.000 2.497 107 G HA2 0.362 4.323 3.960 0.001 0.000 0.210 107 G HA3 0.362 4.323 3.960 0.001 0.000 0.210 107 G C 0.441 175.363 174.900 0.036 0.000 1.177 107 G CA 0.798 45.921 45.100 0.038 0.000 0.822 107 G HN 0.719 nan 8.290 nan 0.000 0.550 108 Q N 1.587 121.413 119.800 0.044 0.000 2.340 108 Q HA 0.567 4.908 4.340 0.001 0.000 0.249 108 Q C -2.087 173.943 176.000 0.050 0.000 0.957 108 Q CA -1.630 54.197 55.803 0.039 0.000 0.882 108 Q CB -0.626 28.132 28.738 0.034 0.000 1.235 108 Q HN 0.392 nan 8.270 nan 0.000 0.439 109 P HA 0.117 nan 4.420 nan 0.000 0.270 109 P C -0.882 176.459 177.300 0.069 0.000 1.223 109 P CA -0.191 62.938 63.100 0.047 0.000 0.785 109 P CB 0.550 32.271 31.700 0.036 0.000 0.923 110 K N 0.629 121.075 120.400 0.077 0.000 2.412 110 K HA 0.445 4.766 4.320 0.001 0.000 0.281 110 K C 0.101 176.771 176.600 0.117 0.000 1.027 110 K CA -0.116 56.240 56.287 0.116 0.000 0.989 110 K CB 0.410 32.975 32.500 0.108 0.000 0.935 110 K HN 0.514 nan 8.250 nan 0.000 0.475 111 A N 2.004 124.915 122.820 0.151 0.000 2.355 111 A HA 0.637 4.957 4.320 0.001 0.000 0.317 111 A C -0.676 176.970 177.584 0.104 0.000 1.094 111 A CA -0.809 51.293 52.037 0.109 0.000 0.764 111 A CB 1.402 20.451 19.000 0.082 0.000 1.230 111 A HN 0.738 nan 8.150 nan 0.000 0.448 112 A N 3.846 126.706 122.820 0.067 0.000 2.409 112 A HA 0.651 4.971 4.320 0.001 0.000 0.262 112 A C -2.268 175.310 177.584 -0.010 0.000 1.113 112 A CA -1.328 50.728 52.037 0.032 0.000 0.790 112 A CB -0.373 18.648 19.000 0.035 0.000 1.046 112 A HN 0.605 nan 8.150 nan 0.000 0.496 113 P HA 0.161 nan 4.420 nan 0.000 0.271 113 P C -0.539 176.738 177.300 -0.039 0.000 1.220 113 P CA 0.033 63.082 63.100 -0.084 0.000 0.768 113 P CB 0.941 32.444 31.700 -0.327 0.000 0.848 114 S N 1.965 117.674 115.700 0.015 0.000 2.420 114 S HA 0.325 4.795 4.470 0.001 0.000 0.313 114 S C 0.112 174.704 174.600 -0.015 0.000 1.079 114 S CA -0.573 57.627 58.200 0.000 0.000 1.104 114 S CB 0.438 63.651 63.200 0.021 0.000 0.969 114 S HN 0.188 nan 8.310 nan 0.000 0.471 115 V N 4.100 123.982 119.914 -0.053 0.000 2.398 115 V HA 0.509 4.630 4.120 0.001 0.000 0.286 115 V C 0.034 176.077 176.094 -0.085 0.000 1.026 115 V CA -0.577 61.675 62.300 -0.079 0.000 0.868 115 V CB 1.559 33.309 31.823 -0.123 0.000 0.982 115 V HN 0.842 nan 8.190 nan 0.000 0.443 116 T N 6.182 120.689 114.554 -0.078 0.000 2.847 116 T HA 0.560 4.910 4.350 0.001 0.000 0.291 116 T C -0.768 173.834 174.700 -0.164 0.000 0.998 116 T CA -0.312 61.706 62.100 -0.138 0.000 0.967 116 T CB 1.372 70.201 68.868 -0.065 0.000 0.954 116 T HN 0.391 nan 8.240 nan 0.000 0.441 117 L N 3.935 125.002 121.223 -0.260 0.000 2.307 117 L HA 0.754 5.095 4.340 0.001 0.000 0.284 117 L C -1.643 175.045 176.870 -0.303 0.000 1.023 117 L CA -0.724 54.019 54.840 -0.162 0.000 0.810 117 L CB 0.476 42.484 42.059 -0.084 0.000 1.231 117 L HN 0.524 nan 8.230 nan 0.000 0.423 118 F N 6.019 125.977 119.950 0.013 0.000 2.469 118 F HA 0.626 5.154 4.527 0.001 0.000 0.332 118 F C -1.819 173.967 175.800 -0.024 0.000 1.103 118 F CA -1.749 56.253 58.000 0.004 0.000 0.979 118 F CB 1.302 40.296 39.000 -0.009 0.000 1.137 118 F HN 0.443 nan 8.300 nan 0.000 0.463 119 P HA 0.170 nan 4.420 nan 0.000 0.272 119 P C -2.683 174.506 177.300 -0.185 0.000 1.230 119 P CA -1.435 61.632 63.100 -0.054 0.000 0.788 119 P CB -0.051 31.704 31.700 0.092 0.000 0.949 120 P HA -0.008 nan 4.420 nan 0.000 0.262 120 P C 0.399 177.560 177.300 -0.231 0.000 1.182 120 P CA 0.514 63.349 63.100 -0.443 0.000 0.761 120 P CB 0.089 31.313 31.700 -0.793 0.000 0.795 121 S N 2.344 117.961 115.700 -0.138 0.000 2.560 121 S HA 0.017 4.488 4.470 0.001 0.000 0.284 121 S C 1.439 176.006 174.600 -0.055 0.000 1.327 121 S CA -0.107 58.051 58.200 -0.071 0.000 1.055 121 S CB 0.026 63.190 63.200 -0.061 0.000 0.868 121 S HN 0.366 nan 8.310 nan 0.000 0.506 122 S N 3.150 118.840 115.700 -0.016 0.000 2.399 122 S HA -0.103 4.368 4.470 0.001 0.000 0.231 122 S C 1.716 176.314 174.600 -0.004 0.000 1.022 122 S CA 1.190 59.393 58.200 0.004 0.000 0.983 122 S CB -0.296 62.918 63.200 0.023 0.000 0.803 122 S HN 0.885 nan 8.310 nan 0.000 0.480 123 E N 0.963 121.155 120.200 -0.014 0.000 2.152 123 E HA -0.127 4.224 4.350 0.001 0.000 0.192 123 E C 2.038 178.624 176.600 -0.024 0.000 0.983 123 E CA 0.700 57.090 56.400 -0.016 0.000 0.818 123 E CB 0.002 29.690 29.700 -0.019 0.000 0.758 123 E HN 0.565 nan 8.360 nan 0.000 0.467 124 E N 0.132 120.309 120.200 -0.038 0.000 2.152 124 E HA -0.124 4.227 4.350 0.001 0.000 0.192 124 E C 2.055 178.629 176.600 -0.043 0.000 0.983 124 E CA 0.367 56.738 56.400 -0.049 0.000 0.818 124 E CB 0.094 29.750 29.700 -0.072 0.000 0.758 124 E HN 0.295 nan 8.360 nan 0.000 0.467 125 L N 0.833 122.034 121.223 -0.037 0.000 2.275 125 L HA -0.175 4.166 4.340 0.001 0.000 0.215 125 L C 2.381 179.253 176.870 0.002 0.000 1.119 125 L CA 0.663 55.494 54.840 -0.015 0.000 0.790 125 L CB -0.162 41.903 42.059 0.010 0.000 0.919 125 L HN 0.125 nan 8.230 nan 0.000 0.443 126 Q N -0.288 119.511 119.800 -0.001 0.000 2.378 126 Q HA 0.037 4.377 4.340 0.001 0.000 0.205 126 Q C 1.765 177.763 176.000 -0.002 0.000 0.954 126 Q CA 1.097 56.902 55.803 0.003 0.000 0.901 126 Q CB 0.090 28.829 28.738 0.002 0.000 0.981 126 Q HN 0.466 nan 8.270 nan 0.000 0.483 127 A N 0.512 123.326 122.820 -0.010 0.000 2.507 127 A HA 0.313 4.634 4.320 0.001 0.000 0.270 127 A C 0.761 178.338 177.584 -0.013 0.000 1.318 127 A CA 0.600 52.629 52.037 -0.013 0.000 0.924 127 A CB -1.226 17.762 19.000 -0.019 0.000 1.061 127 A HN 0.475 nan 8.150 nan 0.000 0.516 128 N N -1.655 117.041 118.700 -0.007 0.000 2.725 128 N HA 0.185 4.925 4.740 0.001 0.000 0.251 128 N C 0.030 175.533 175.510 -0.013 0.000 1.031 128 N CA 2.017 55.066 53.050 -0.003 0.000 0.720 128 N CB -2.414 36.074 38.487 0.001 0.000 0.930 128 N HN 1.864 nan 8.380 nan 0.000 0.543 129 K N -1.502 118.882 120.400 -0.027 0.000 2.527 129 K HA 1.087 5.408 4.320 0.001 0.000 0.260 129 K C -0.457 176.094 176.600 -0.081 0.000 0.937 129 K CA 0.168 56.427 56.287 -0.047 0.000 0.826 129 K CB 1.190 33.660 32.500 -0.050 0.000 1.359 129 K HN 2.114 nan 8.250 nan 0.000 0.434 130 A N 1.400 124.154 122.820 -0.110 0.000 2.381 130 A HA 0.835 5.155 4.320 0.001 0.000 0.299 130 A C -0.526 176.930 177.584 -0.213 0.000 1.049 130 A CA -0.492 51.422 52.037 -0.204 0.000 0.715 130 A CB 1.210 20.068 19.000 -0.238 0.000 1.222 130 A HN 0.800 nan 8.150 nan 0.000 0.428 131 T N 2.826 117.243 114.554 -0.229 0.000 2.879 131 T HA 0.520 4.871 4.350 0.001 0.000 0.290 131 T C -0.815 173.777 174.700 -0.180 0.000 0.993 131 T CA -0.281 61.721 62.100 -0.164 0.000 0.975 131 T CB 0.879 69.713 68.868 -0.056 0.000 0.981 131 T HN 0.402 nan 8.240 nan 0.000 0.439 132 L N 3.148 124.253 121.223 -0.197 0.000 2.276 132 L HA 0.536 4.877 4.340 0.001 0.000 0.286 132 L C -0.198 176.705 176.870 0.055 0.000 1.061 132 L CA -0.515 54.263 54.840 -0.103 0.000 0.807 132 L CB 1.328 43.317 42.059 -0.117 0.000 1.177 132 L HN 0.419 nan 8.230 nan 0.000 0.429 133 V N 2.660 122.630 119.914 0.094 0.000 2.311 133 V HA 0.242 4.362 4.120 0.001 0.000 0.275 133 V C -0.257 175.877 176.094 0.067 0.000 1.022 133 V CA -0.544 61.742 62.300 -0.023 0.000 0.830 133 V CB 1.303 33.136 31.823 0.018 0.000 1.012 133 V HN 0.850 nan 8.190 nan 0.000 0.452 134 c N 7.611 126.217 118.600 0.010 0.000 2.273 134 c HA 0.727 5.298 4.570 0.001 0.000 0.328 134 c C -0.225 173.815 174.090 -0.083 0.000 1.275 134 c CA -0.500 55.809 56.329 -0.033 0.000 1.704 134 c CB -0.600 41.813 42.510 -0.161 0.000 2.326 134 c HN 0.844 nan 8.230 nan 0.000 0.517 135 L N 7.486 128.695 121.223 -0.024 0.000 2.349 135 L HA 0.610 4.950 4.340 0.001 0.000 0.278 135 L C -0.572 176.312 176.870 0.023 0.000 0.996 135 L CA -0.399 54.450 54.840 0.016 0.000 0.825 135 L CB 1.491 43.598 42.059 0.080 0.000 1.243 135 L HN 0.533 nan 8.230 nan 0.000 0.412 136 I N 2.407 123.009 120.570 0.054 0.000 2.378 136 I HA 0.487 4.658 4.170 0.001 0.000 0.291 136 I C 0.031 176.288 176.117 0.233 0.000 0.992 136 I CA -0.234 61.115 61.300 0.082 0.000 1.154 136 I CB 1.896 39.880 38.000 -0.026 0.000 1.315 136 I HN 0.590 nan 8.210 nan 0.000 0.448 137 S N 3.287 119.112 115.700 0.208 0.000 2.542 137 S HA 0.512 4.983 4.470 0.001 0.000 0.293 137 S C -0.944 173.773 174.600 0.194 0.000 1.089 137 S CA -0.806 57.504 58.200 0.184 0.000 0.961 137 S CB 1.806 65.062 63.200 0.093 0.000 1.062 137 S HN 0.702 nan 8.310 nan 0.000 0.483 138 D N 1.263 121.708 120.400 0.075 0.000 3.908 138 D HA -0.130 4.511 4.640 0.001 0.000 0.237 138 D C -0.713 175.654 176.300 0.112 0.000 1.091 138 D CA 1.549 55.558 54.000 0.015 0.000 1.147 138 D CB -1.456 39.356 40.800 0.021 0.000 0.857 138 D HN 0.696 nan 8.370 nan 0.000 0.410 139 F N -1.833 118.115 119.950 -0.004 0.000 2.641 139 F HA 0.700 5.227 4.527 0.001 0.000 0.308 139 F C -1.076 174.782 175.800 0.098 0.000 1.105 139 F CA -1.268 56.675 58.000 -0.095 0.000 0.964 139 F CB 1.091 39.861 39.000 -0.383 0.000 1.294 139 F HN 0.111 nan 8.300 nan 0.000 0.442 140 Y N 0.474 120.953 120.300 0.299 0.000 2.441 140 Y HA 0.834 5.385 4.550 0.001 0.000 0.334 140 Y C -3.154 172.998 175.900 0.419 0.000 1.061 140 Y CA -2.872 55.427 58.100 0.331 0.000 1.032 140 Y CB 1.497 40.093 38.460 0.227 0.000 1.266 140 Y HN 0.673 nan 8.280 nan 0.000 0.441 141 P HA 0.324 nan 4.420 nan 0.000 0.274 141 P C 0.728 178.093 177.300 0.110 0.000 1.256 141 P CA 0.416 63.596 63.100 0.133 0.000 0.795 141 P CB 1.203 32.925 31.700 0.037 0.000 1.038 142 G N -0.295 108.219 108.800 -0.477 0.000 3.213 142 G HA2 0.449 4.410 3.960 0.001 0.000 0.263 142 G HA3 0.449 4.410 3.960 0.001 0.000 0.263 142 G C -0.162 174.698 174.900 -0.066 0.000 0.829 142 G CA -0.103 44.613 45.100 -0.639 0.000 1.983 142 G HN 0.681 nan 8.290 nan 0.000 0.616 143 A N 0.824 123.775 122.820 0.217 0.000 2.497 143 A HA 0.655 4.976 4.320 0.001 0.000 0.280 143 A C -0.711 176.945 177.584 0.121 0.000 1.065 143 A CA -0.506 51.610 52.037 0.131 0.000 0.781 143 A CB 1.281 20.306 19.000 0.043 0.000 1.289 143 A HN 1.313 nan 8.150 nan 0.000 0.415 144 V N -0.396 119.539 119.914 0.034 0.000 2.841 144 V HA 0.888 5.008 4.120 0.001 0.000 0.310 144 V C -0.361 175.705 176.094 -0.048 0.000 1.090 144 V CA -0.606 61.644 62.300 -0.083 0.000 0.930 144 V CB 1.571 33.173 31.823 -0.367 0.000 1.014 144 V HN 0.700 nan 8.190 nan 0.000 0.425 145 T N 3.435 117.959 114.554 -0.051 0.000 2.756 145 T HA 0.595 4.946 4.350 0.001 0.000 0.290 145 T C -0.205 174.459 174.700 -0.060 0.000 0.985 145 T CA -0.355 61.728 62.100 -0.028 0.000 0.955 145 T CB 1.313 70.175 68.868 -0.010 0.000 0.930 145 T HN 0.684 nan 8.240 nan 0.000 0.451 146 V N 2.953 122.838 119.914 -0.048 0.000 2.407 146 V HA 0.701 4.821 4.120 0.001 0.000 0.278 146 V C 0.259 176.312 176.094 -0.069 0.000 1.037 146 V CA -0.782 61.448 62.300 -0.117 0.000 0.900 146 V CB 1.024 32.774 31.823 -0.121 0.000 0.983 146 V HN 1.045 nan 8.190 nan 0.000 0.459 147 A N 5.303 128.039 122.820 -0.139 0.000 2.363 147 A HA 0.654 4.975 4.320 0.001 0.000 0.296 147 A C -1.032 176.508 177.584 -0.074 0.000 1.237 147 A CA -0.583 51.434 52.037 -0.033 0.000 0.773 147 A CB 0.345 19.337 19.000 -0.014 0.000 1.153 147 A HN 0.781 nan 8.150 nan 0.000 0.473 148 W N 1.699 123.015 121.300 0.027 0.000 2.184 148 W HA 0.524 5.185 4.660 0.001 0.000 0.338 148 W C 0.634 177.169 176.519 0.027 0.000 1.257 148 W CA 0.725 58.099 57.345 0.048 0.000 1.243 148 W CB 1.025 30.533 29.460 0.080 0.000 1.122 148 W HN 0.807 nan 8.180 nan 0.000 0.585 149 K N 0.888 121.445 120.400 0.261 0.000 2.513 149 K HA 0.853 5.174 4.320 0.001 0.000 0.251 149 K C -1.286 175.282 176.600 -0.054 0.000 0.939 149 K CA -0.629 55.706 56.287 0.081 0.000 0.793 149 K CB 1.438 33.950 32.500 0.019 0.000 1.241 149 K HN 0.894 nan 8.250 nan 0.000 0.431 150 A N 2.496 125.175 122.820 -0.234 0.000 2.360 150 A HA 0.623 4.944 4.320 0.001 0.000 0.309 150 A C -0.553 176.798 177.584 -0.387 0.000 1.311 150 A CA -0.228 51.418 52.037 -0.651 0.000 0.805 150 A CB -0.172 18.257 19.000 -0.951 0.000 1.144 150 A HN 0.968 nan 8.150 nan 0.000 0.486 151 D N 2.039 122.273 120.400 -0.277 0.000 2.735 151 D HA -0.176 4.465 4.640 0.001 0.000 0.235 151 D C 0.943 177.203 176.300 -0.066 0.000 1.175 151 D CA 1.861 55.796 54.000 -0.109 0.000 0.683 151 D CB -1.515 39.277 40.800 -0.015 0.000 1.008 151 D HN 0.903 nan 8.370 nan 0.000 0.416 152 S N -3.036 112.625 115.700 -0.065 0.000 2.361 152 S HA -0.243 4.227 4.470 0.001 0.000 0.247 152 S C 0.557 175.139 174.600 -0.030 0.000 1.218 152 S CA 1.355 59.533 58.200 -0.037 0.000 1.502 152 S CB -0.702 62.485 63.200 -0.022 0.000 1.893 152 S HN 0.487 nan 8.310 nan 0.000 0.610 153 S N 3.375 119.048 115.700 -0.044 0.000 2.475 153 S HA 0.506 4.977 4.470 0.001 0.000 0.281 153 S C -2.004 172.585 174.600 -0.019 0.000 1.198 153 S CA -0.927 57.258 58.200 -0.026 0.000 1.063 153 S CB 1.175 64.362 63.200 -0.021 0.000 0.972 153 S HN 0.299 nan 8.310 nan 0.000 0.486 154 P HA 0.345 nan 4.420 nan 0.000 0.274 154 P C -0.975 176.362 177.300 0.062 0.000 1.231 154 P CA -0.376 62.753 63.100 0.048 0.000 0.790 154 P CB 0.503 32.231 31.700 0.047 0.000 0.951 155 I N 0.993 121.631 120.570 0.114 0.000 2.406 155 I HA 0.442 4.612 4.170 0.001 0.000 0.290 155 I C 1.345 177.528 176.117 0.109 0.000 0.999 155 I CA -0.496 60.865 61.300 0.102 0.000 1.124 155 I CB 1.698 39.767 38.000 0.114 0.000 1.289 155 I HN 0.316 nan 8.210 nan 0.000 0.441 156 K N 4.096 124.537 120.400 0.068 0.000 2.344 156 K HA 0.648 4.969 4.320 0.001 0.000 0.200 156 K C 0.930 177.554 176.600 0.039 0.000 1.132 156 K CA 0.771 57.097 56.287 0.065 0.000 0.935 156 K CB 0.038 32.571 32.500 0.055 0.000 1.089 156 K HN 0.737 nan 8.250 nan 0.000 0.496 157 A N 0.067 122.900 122.820 0.021 0.000 2.371 157 A HA 0.525 4.846 4.320 0.001 0.000 0.257 157 A C 1.485 179.053 177.584 -0.026 0.000 1.089 157 A CA 0.359 52.399 52.037 0.005 0.000 0.794 157 A CB -0.421 18.584 19.000 0.009 0.000 1.029 157 A HN 1.845 nan 8.150 nan 0.000 0.488 158 G N 0.256 109.037 108.800 -0.031 0.000 2.198 158 G HA2 -0.068 3.892 3.960 0.001 0.000 0.257 158 G HA3 -0.068 3.892 3.960 0.001 0.000 0.257 158 G C -0.094 174.746 174.900 -0.101 0.000 1.042 158 G CA 0.205 45.268 45.100 -0.061 0.000 0.791 158 G HN 1.441 nan 8.290 nan 0.000 0.502 159 V N -0.514 119.365 119.914 -0.057 0.000 2.495 159 V HA 0.892 5.013 4.120 0.001 0.000 0.298 159 V C 0.228 176.356 176.094 0.056 0.000 1.031 159 V CA 0.046 62.323 62.300 -0.039 0.000 0.871 159 V CB 1.552 33.387 31.823 0.020 0.000 0.988 159 V HN 0.947 nan 8.190 nan 0.000 0.432 160 E N 1.597 121.864 120.200 0.112 0.000 2.199 160 E HA 0.733 5.084 4.350 0.001 0.000 0.265 160 E C -0.545 176.191 176.600 0.228 0.000 0.882 160 E CA -0.747 55.741 56.400 0.146 0.000 0.759 160 E CB 1.981 31.749 29.700 0.113 0.000 1.148 160 E HN 0.707 nan 8.360 nan 0.000 0.412 161 T N 1.741 116.407 114.554 0.187 0.000 2.879 161 T HA 0.599 4.949 4.350 0.001 0.000 0.290 161 T C 0.289 175.085 174.700 0.159 0.000 0.993 161 T CA -0.340 61.874 62.100 0.191 0.000 0.975 161 T CB 1.274 70.242 68.868 0.166 0.000 0.981 161 T HN 0.724 nan 8.240 nan 0.000 0.439 162 T N 0.533 115.191 114.554 0.173 0.000 2.904 162 T HA 0.414 4.764 4.350 0.001 0.000 0.290 162 T C 0.343 175.129 174.700 0.144 0.000 1.018 162 T CA -0.765 61.426 62.100 0.152 0.000 1.075 162 T CB 0.400 69.368 68.868 0.167 0.000 0.986 162 T HN 0.448 nan 8.240 nan 0.000 0.523 163 T N 4.177 118.809 114.554 0.129 0.000 2.834 163 T HA 0.275 4.625 4.350 0.001 0.000 0.298 163 T C -2.269 172.529 174.700 0.163 0.000 0.966 163 T CA -0.690 61.488 62.100 0.131 0.000 1.141 163 T CB -0.012 68.921 68.868 0.108 0.000 0.905 163 T HN 0.481 nan 8.240 nan 0.000 0.535 164 P HA 0.087 nan 4.420 nan 0.000 0.256 164 P C -0.564 176.902 177.300 0.277 0.000 1.173 164 P CA 0.222 63.487 63.100 0.274 0.000 0.768 164 P CB 0.230 32.106 31.700 0.293 0.000 0.758 165 S N 1.787 117.627 115.700 0.233 0.000 2.541 165 S HA 0.565 5.036 4.470 0.001 0.000 0.283 165 S C 0.470 175.108 174.600 0.063 0.000 1.196 165 S CA -0.763 57.536 58.200 0.165 0.000 1.062 165 S CB 0.755 64.011 63.200 0.094 0.000 1.009 165 S HN 0.476 nan 8.310 nan 0.000 0.502 166 K N 2.232 122.587 120.400 -0.075 0.000 2.350 166 K HA 0.291 4.611 4.320 0.001 0.000 0.279 166 K C 0.166 176.603 176.600 -0.271 0.000 1.027 166 K CA -0.151 55.881 56.287 -0.425 0.000 0.969 166 K CB -0.070 32.201 32.500 -0.382 0.000 0.954 166 K HN 0.744 nan 8.250 nan 0.000 0.474 167 Q N 0.153 119.757 119.800 -0.327 0.000 2.162 167 Q HA 0.257 4.598 4.340 0.001 0.000 0.197 167 Q C 1.668 177.573 176.000 -0.160 0.000 1.013 167 Q CA 0.151 55.840 55.803 -0.191 0.000 1.040 167 Q CB 1.249 29.883 28.738 -0.173 0.000 1.114 167 Q HN 0.882 nan 8.270 nan 0.000 0.547 168 S N 0.052 115.689 115.700 -0.105 0.000 2.406 168 S HA -0.120 4.350 4.470 0.001 0.000 0.228 168 S C 1.013 175.563 174.600 -0.084 0.000 1.020 168 S CA 1.222 59.374 58.200 -0.081 0.000 0.965 168 S CB -0.254 62.914 63.200 -0.053 0.000 0.798 168 S HN 0.739 nan 8.310 nan 0.000 0.488 169 N N 1.902 120.547 118.700 -0.091 0.000 2.322 169 N HA 0.053 4.794 4.740 0.001 0.000 0.216 169 N C -0.221 175.226 175.510 -0.105 0.000 1.144 169 N CA 0.119 53.121 53.050 -0.080 0.000 0.830 169 N CB -1.023 37.428 38.487 -0.060 0.000 1.034 169 N HN 0.497 nan 8.380 nan 0.000 0.484 170 N N -1.336 117.273 118.700 -0.151 0.000 2.753 170 N HA -0.201 4.540 4.740 0.001 0.000 0.251 170 N C 0.234 175.576 175.510 -0.281 0.000 1.097 170 N CA 1.415 54.346 53.050 -0.200 0.000 0.786 170 N CB -1.302 37.120 38.487 -0.109 0.000 1.137 170 N HN 0.769 nan 8.380 nan 0.000 0.566 171 K N 0.257 120.481 120.400 -0.294 0.000 2.520 171 K HA 0.682 5.003 4.320 0.001 0.000 0.256 171 K C -0.415 175.824 176.600 -0.600 0.000 1.033 171 K CA 0.212 56.316 56.287 -0.305 0.000 1.007 171 K CB 0.464 32.859 32.500 -0.176 0.000 1.330 171 K HN 0.210 nan 8.250 nan 0.000 0.507 172 Y N -1.908 118.083 120.300 -0.516 0.000 2.570 172 Y HA 0.627 5.178 4.550 0.001 0.000 0.345 172 Y C 0.084 175.511 175.900 -0.788 0.000 1.014 172 Y CA -0.664 57.007 58.100 -0.714 0.000 1.063 172 Y CB 2.799 40.677 38.460 -0.971 0.000 1.272 172 Y HN 0.808 nan 8.280 nan 0.000 0.477 173 A N 1.196 123.919 122.820 -0.162 0.000 2.455 173 A HA 0.925 5.246 4.320 0.001 0.000 0.300 173 A C -1.617 176.140 177.584 0.288 0.000 1.040 173 A CA -0.344 51.772 52.037 0.132 0.000 0.697 173 A CB 1.044 20.087 19.000 0.072 0.000 1.265 173 A HN 0.961 nan 8.150 nan 0.000 0.407 174 A N 1.079 124.134 122.820 0.391 0.000 2.475 174 A HA 0.889 5.209 4.320 0.001 0.000 0.301 174 A C -0.302 177.385 177.584 0.172 0.000 1.059 174 A CA -0.439 51.764 52.037 0.277 0.000 0.710 174 A CB 1.541 20.721 19.000 0.299 0.000 1.288 174 A HN 1.118 nan 8.150 nan 0.000 0.408 175 S N 0.210 116.004 115.700 0.157 0.000 2.532 175 S HA 0.795 5.266 4.470 0.001 0.000 0.301 175 S C -0.333 174.333 174.600 0.111 0.000 1.083 175 S CA -0.548 57.715 58.200 0.105 0.000 1.025 175 S CB 1.643 64.970 63.200 0.212 0.000 1.056 175 S HN 0.952 nan 8.310 nan 0.000 0.494 176 S N 1.402 117.092 115.700 -0.018 0.000 2.571 176 S HA 0.717 5.188 4.470 0.001 0.000 0.284 176 S C -2.004 172.641 174.600 0.076 0.000 1.128 176 S CA -0.485 57.820 58.200 0.176 0.000 0.970 176 S CB 0.407 63.768 63.200 0.268 0.000 1.039 176 S HN 0.561 nan 8.310 nan 0.000 0.485 177 Y N 2.691 123.145 120.300 0.256 0.000 2.462 177 Y HA 0.733 5.283 4.550 0.001 0.000 0.346 177 Y C -0.569 175.204 175.900 -0.212 0.000 0.976 177 Y CA -0.998 57.139 58.100 0.061 0.000 1.044 177 Y CB 1.881 40.350 38.460 0.014 0.000 1.230 177 Y HN 0.569 nan 8.280 nan 0.000 0.455 178 L N 2.091 123.134 121.223 -0.299 0.000 2.404 178 L HA 0.623 4.964 4.340 0.001 0.000 0.272 178 L C -1.018 175.670 176.870 -0.303 0.000 0.980 178 L CA -0.279 54.233 54.840 -0.545 0.000 0.836 178 L CB 1.723 43.054 42.059 -1.213 0.000 1.238 178 L HN 0.530 nan 8.230 nan 0.000 0.408 179 S N 6.077 121.657 115.700 -0.201 0.000 2.438 179 S HA 0.800 5.271 4.470 0.001 0.000 0.293 179 S C -0.479 174.050 174.600 -0.118 0.000 1.141 179 S CA -0.379 57.739 58.200 -0.136 0.000 1.080 179 S CB 0.513 63.659 63.200 -0.090 0.000 0.978 179 S HN 0.545 nan 8.310 nan 0.000 0.479 180 L N 1.943 123.102 121.223 -0.107 0.000 2.415 180 L HA 0.547 4.887 4.340 0.001 0.000 0.256 180 L C 0.273 177.133 176.870 -0.017 0.000 1.010 180 L CA -1.029 53.782 54.840 -0.047 0.000 0.826 180 L CB 2.398 44.436 42.059 -0.036 0.000 1.405 180 L HN 0.593 nan 8.230 nan 0.000 0.410 181 T N -2.691 111.882 114.554 0.031 0.000 2.907 181 T HA 0.222 4.573 4.350 0.001 0.000 0.298 181 T C -2.094 172.659 174.700 0.087 0.000 1.017 181 T CA -1.500 60.627 62.100 0.045 0.000 1.118 181 T CB 1.095 69.994 68.868 0.052 0.000 0.948 181 T HN 0.331 nan 8.240 nan 0.000 0.531 182 P HA 0.017 nan 4.420 nan 0.000 0.221 182 P C 1.636 179.040 177.300 0.172 0.000 1.145 182 P CA 1.461 64.640 63.100 0.131 0.000 0.795 182 P CB -0.170 31.579 31.700 0.083 0.000 0.775 183 E N -0.662 119.610 120.200 0.121 0.000 2.274 183 E HA -0.110 4.240 4.350 0.001 0.000 0.194 183 E C 2.061 178.734 176.600 0.121 0.000 0.996 183 E CA 1.588 58.048 56.400 0.100 0.000 0.840 183 E CB -1.623 28.116 29.700 0.065 0.000 0.772 183 E HN 0.410 nan 8.360 nan 0.000 0.491 184 Q N -0.742 119.166 119.800 0.179 0.000 2.376 184 Q HA 0.156 4.496 4.340 0.001 0.000 0.206 184 Q C 1.998 178.244 176.000 0.411 0.000 0.921 184 Q CA 0.825 56.781 55.803 0.256 0.000 0.911 184 Q CB -1.026 27.873 28.738 0.269 0.000 1.032 184 Q HN 0.882 nan 8.270 nan 0.000 0.510 185 W N 1.064 122.456 121.300 0.153 0.000 2.409 185 W HA -0.144 4.516 4.660 0.001 0.000 0.299 185 W C 1.975 178.607 176.519 0.189 0.000 1.203 185 W CA 2.468 59.891 57.345 0.131 0.000 1.298 185 W CB 0.074 29.523 29.460 -0.018 0.000 1.127 185 W HN 0.399 nan 8.180 nan 0.000 0.528 186 K N 0.748 121.102 120.400 -0.077 0.000 2.366 186 K HA -0.007 4.314 4.320 0.001 0.000 0.198 186 K C 1.779 178.293 176.600 -0.144 0.000 1.044 186 K CA 1.587 57.742 56.287 -0.220 0.000 0.973 186 K CB -0.955 31.521 32.500 -0.040 0.000 0.767 186 K HN 0.269 nan 8.250 nan 0.000 0.475 187 S N 0.289 115.945 115.700 -0.074 0.000 2.357 187 S HA 0.025 4.495 4.470 0.001 0.000 0.221 187 S C 0.620 175.097 174.600 -0.205 0.000 1.031 187 S CA 0.277 58.390 58.200 -0.145 0.000 0.982 187 S CB -0.241 62.845 63.200 -0.191 0.000 0.853 187 S HN 0.809 nan 8.310 nan 0.000 0.458 188 H N -0.201 118.844 119.070 -0.042 0.000 2.679 188 H HA 0.488 5.045 4.556 0.001 0.000 0.369 188 H C 1.599 176.845 175.328 -0.136 0.000 1.178 188 H CA 0.492 56.489 56.048 -0.085 0.000 1.419 188 H CB 0.464 30.157 29.762 -0.115 0.000 1.458 188 H HN 0.155 nan 8.280 nan 0.000 0.605 189 R N 1.520 122.019 120.500 -0.001 0.000 2.055 189 R HA 0.067 4.407 4.340 0.001 0.000 0.228 189 R C 0.741 177.008 176.300 -0.056 0.000 1.143 189 R CA 1.410 57.481 56.100 -0.048 0.000 0.945 189 R CB -0.759 29.519 30.300 -0.037 0.000 0.841 189 R HN 0.725 nan 8.270 nan 0.000 0.429 190 S N -2.154 113.519 115.700 -0.046 0.000 2.543 190 S HA 0.634 5.104 4.470 0.001 0.000 0.271 190 S C -1.386 173.213 174.600 -0.002 0.000 1.148 190 S CA -0.958 57.248 58.200 0.010 0.000 0.914 190 S CB 0.941 64.149 63.200 0.013 0.000 1.096 190 S HN 0.336 nan 8.310 nan 0.000 0.471 191 Y N 1.134 121.491 120.300 0.096 0.000 2.387 191 Y HA 0.722 5.272 4.550 0.001 0.000 0.330 191 Y C 0.629 176.622 175.900 0.154 0.000 1.133 191 Y CA -0.168 58.039 58.100 0.179 0.000 1.152 191 Y CB 2.263 40.939 38.460 0.361 0.000 1.215 191 Y HN 0.836 nan 8.280 nan 0.000 0.466 192 S N 0.931 116.792 115.700 0.268 0.000 2.547 192 S HA 0.328 4.798 4.470 0.001 0.000 0.281 192 S C -1.570 173.033 174.600 0.005 0.000 1.118 192 S CA -0.734 57.531 58.200 0.108 0.000 0.947 192 S CB 1.512 64.727 63.200 0.025 0.000 1.053 192 S HN 0.733 nan 8.310 nan 0.000 0.482 193 c N 3.855 122.339 118.600 -0.194 0.000 2.250 193 c HA 0.735 5.306 4.570 0.001 0.000 0.319 193 c C 0.517 174.377 174.090 -0.383 0.000 1.124 193 c CA -0.116 55.876 56.329 -0.561 0.000 1.527 193 c CB -1.146 40.894 42.510 -0.783 0.000 2.001 193 c HN 0.950 nan 8.230 nan 0.000 0.435 194 Q N 3.721 123.330 119.800 -0.318 0.000 2.279 194 Q HA 0.604 4.945 4.340 0.001 0.000 0.256 194 Q C -0.795 175.066 176.000 -0.231 0.000 0.937 194 Q CA -0.195 55.481 55.803 -0.211 0.000 0.933 194 Q CB 1.257 29.916 28.738 -0.131 0.000 1.189 194 Q HN 0.811 nan 8.270 nan 0.000 0.417 195 V N 3.098 122.897 119.914 -0.191 0.000 2.378 195 V HA 0.437 4.558 4.120 0.001 0.000 0.288 195 V C 0.023 176.042 176.094 -0.125 0.000 1.016 195 V CA -0.653 61.536 62.300 -0.186 0.000 0.840 195 V CB 1.697 33.384 31.823 -0.226 0.000 0.994 195 V HN 0.953 nan 8.190 nan 0.000 0.431 196 T N 4.698 119.194 114.554 -0.098 0.000 2.743 196 T HA 0.351 4.701 4.350 0.001 0.000 0.293 196 T C -0.328 174.361 174.700 -0.018 0.000 0.945 196 T CA -0.082 61.986 62.100 -0.053 0.000 1.030 196 T CB 0.050 68.891 68.868 -0.045 0.000 0.912 196 T HN 0.718 nan 8.240 nan 0.000 0.483 197 H N 3.371 122.373 119.070 -0.113 0.000 3.092 197 H HA 0.118 4.675 4.556 0.001 0.000 0.308 197 H C -0.416 174.883 175.328 -0.049 0.000 1.047 197 H CA -0.360 55.626 56.048 -0.105 0.000 1.466 197 H CB 0.481 30.155 29.762 -0.147 0.000 1.597 197 H HN 0.683 nan 8.280 nan 0.000 0.512 198 E N 3.667 123.662 120.200 -0.342 0.000 2.297 198 E HA -0.236 4.115 4.350 0.001 0.000 0.228 198 E C 1.037 177.561 176.600 -0.126 0.000 1.213 198 E CA 1.234 57.475 56.400 -0.265 0.000 0.712 198 E CB -1.595 27.880 29.700 -0.375 0.000 1.202 198 E HN 1.179 nan 8.360 nan 0.000 0.376 199 G N -1.172 107.580 108.800 -0.080 0.000 2.490 199 G HA2 -0.325 3.636 3.960 0.001 0.000 0.214 199 G HA3 -0.325 3.636 3.960 0.001 0.000 0.214 199 G C 0.407 175.290 174.900 -0.028 0.000 1.151 199 G CA 0.167 45.240 45.100 -0.045 0.000 0.684 199 G HN 0.435 nan 8.290 nan 0.000 0.518 200 S N 1.695 117.385 115.700 -0.017 0.000 2.549 200 S HA 0.565 5.036 4.470 0.001 0.000 0.279 200 S C 0.054 174.651 174.600 -0.006 0.000 1.321 200 S CA 0.646 58.846 58.200 -0.000 0.000 1.054 200 S CB 1.461 64.677 63.200 0.026 0.000 0.899 200 S HN 0.631 nan 8.310 nan 0.000 0.497 201 T N 2.784 117.327 114.554 -0.020 0.000 2.809 201 T HA 0.451 4.802 4.350 0.001 0.000 0.284 201 T C -0.608 174.064 174.700 -0.046 0.000 0.992 201 T CA -0.533 61.544 62.100 -0.038 0.000 0.957 201 T CB 1.075 69.918 68.868 -0.042 0.000 0.942 201 T HN 0.313 nan 8.240 nan 0.000 0.439 202 V N 2.500 122.374 119.914 -0.066 0.000 2.384 202 V HA 0.793 4.913 4.120 0.001 0.000 0.287 202 V C 0.192 176.227 176.094 -0.098 0.000 1.020 202 V CA -0.702 61.555 62.300 -0.072 0.000 0.850 202 V CB 1.167 32.946 31.823 -0.073 0.000 0.987 202 V HN 1.077 nan 8.190 nan 0.000 0.436 203 E N 3.466 123.615 120.200 -0.085 0.000 2.199 203 E HA 0.733 5.084 4.350 0.001 0.000 0.265 203 E C -0.866 175.686 176.600 -0.081 0.000 0.882 203 E CA -1.067 55.275 56.400 -0.097 0.000 0.759 203 E CB 1.942 31.595 29.700 -0.078 0.000 1.148 203 E HN 0.621 nan 8.360 nan 0.000 0.412 204 K N 1.111 121.453 120.400 -0.096 0.000 2.206 204 K HA 0.581 4.901 4.320 0.001 0.000 0.264 204 K C -0.601 175.978 176.600 -0.035 0.000 0.967 204 K CA -0.408 55.836 56.287 -0.072 0.000 0.844 204 K CB 1.885 34.326 32.500 -0.098 0.000 1.099 204 K HN 0.550 nan 8.250 nan 0.000 0.441 205 T N 1.985 116.535 114.554 -0.006 0.000 2.794 205 T HA 0.533 4.884 4.350 0.001 0.000 0.280 205 T C -0.460 174.282 174.700 0.070 0.000 0.987 205 T CA -0.900 61.225 62.100 0.041 0.000 0.993 205 T CB 0.888 69.773 68.868 0.027 0.000 0.939 205 T HN 0.354 nan 8.240 nan 0.000 0.449 206 V N -0.360 119.644 119.914 0.150 0.000 2.864 206 V HA 1.040 5.160 4.120 0.001 0.000 0.314 206 V C -0.526 175.700 176.094 0.220 0.000 1.073 206 V CA -1.424 60.995 62.300 0.198 0.000 0.956 206 V CB 1.471 33.460 31.823 0.277 0.000 1.023 206 V HN 1.120 nan 8.190 nan 0.000 0.435 207 A N 3.510 126.438 122.820 0.179 0.000 2.398 207 A HA 0.954 5.274 4.320 0.001 0.000 0.301 207 A C -2.128 175.494 177.584 0.062 0.000 1.041 207 A CA -1.312 50.766 52.037 0.068 0.000 0.711 207 A CB 1.024 20.042 19.000 0.029 0.000 1.240 207 A HN 0.930 nan 8.150 nan 0.000 0.420 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 63.022 63.100 -0.130 0.000 0.800 208 P CB 0.000 31.275 31.700 -0.708 0.000 0.726