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 1bs5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKARA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.219 58.200 0.031 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 V N 3.482 123.415 119.914 0.032 0.000 2.461 2 V HA 0.395 4.515 4.120 0.000 0.000 0.275 2 V C -0.001 176.101 176.094 0.014 0.000 1.047 2 V CA -0.303 62.015 62.300 0.030 0.000 0.955 2 V CB 0.462 32.306 31.823 0.035 0.000 0.988 2 V HN 0.684 nan 8.190 nan 0.000 0.471 3 L N 3.775 125.001 121.223 0.005 0.000 2.375 3 L HA 0.505 4.845 4.340 0.000 0.000 0.268 3 L C 0.321 177.185 176.870 -0.010 0.000 1.058 3 L CA -0.439 54.395 54.840 -0.010 0.000 0.803 3 L CB 0.960 43.003 42.059 -0.025 0.000 1.212 3 L HN 0.583 nan 8.230 nan 0.000 0.451 4 Q N 0.903 120.692 119.800 -0.019 0.000 2.286 4 Q HA 0.315 4.655 4.340 0.000 0.000 0.257 4 Q C -1.225 174.762 176.000 -0.022 0.000 0.941 4 Q CA -0.473 55.317 55.803 -0.022 0.000 0.912 4 Q CB 1.503 30.218 28.738 -0.037 0.000 1.192 4 Q HN 0.419 nan 8.270 nan 0.000 0.410 5 V N 5.895 125.812 119.914 0.004 0.000 2.407 5 V HA 0.250 4.370 4.120 0.000 0.000 0.278 5 V C 0.276 176.405 176.094 0.059 0.000 1.037 5 V CA -0.506 61.818 62.300 0.040 0.000 0.900 5 V CB 1.107 32.989 31.823 0.097 0.000 0.983 5 V HN 0.726 nan 8.190 nan 0.000 0.459 6 L N 5.418 126.673 121.223 0.052 0.000 2.436 6 L HA 0.466 4.806 4.340 0.000 0.000 0.265 6 L C 0.184 177.207 176.870 0.255 0.000 1.168 6 L CA -0.226 54.645 54.840 0.051 0.000 0.815 6 L CB 0.163 42.243 42.059 0.034 0.000 1.109 6 L HN 0.658 nan 8.230 nan 0.000 0.462 7 H N 0.926 119.995 119.070 -0.001 0.000 2.771 7 H HA 0.480 5.036 4.556 0.000 0.000 0.367 7 H C -0.337 174.988 175.328 -0.004 0.000 1.172 7 H CA -1.220 54.828 56.048 0.002 0.000 1.186 7 H CB 2.356 32.120 29.762 0.004 0.000 1.790 7 H HN 0.524 nan 8.280 nan 0.000 0.556 8 I N 0.386 121.025 120.570 0.115 0.000 2.754 8 I HA 0.150 4.321 4.170 0.000 0.000 0.285 8 I C -1.976 174.173 176.117 0.053 0.000 1.166 8 I CA -1.738 59.588 61.300 0.045 0.000 1.417 8 I CB 0.593 38.584 38.000 -0.014 0.000 1.382 8 I HN 0.440 nan 8.210 nan 0.000 0.588 9 P HA 0.099 nan 4.420 nan 0.000 0.248 9 P C -0.363 176.943 177.300 0.010 0.000 1.708 9 P CA -0.121 62.984 63.100 0.008 0.000 1.062 9 P CB -0.131 31.568 31.700 -0.002 0.000 1.562 10 D N 1.659 122.073 120.400 0.023 0.000 2.531 10 D HA -0.079 4.561 4.640 0.000 0.000 0.239 10 D C 0.989 177.299 176.300 0.016 0.000 1.144 10 D CA 0.567 54.578 54.000 0.019 0.000 0.869 10 D CB 0.882 41.698 40.800 0.028 0.000 1.160 10 D HN 0.254 nan 8.370 nan 0.000 0.484 11 E N 3.170 123.374 120.200 0.007 0.000 2.482 11 E HA -0.088 4.262 4.350 0.000 0.000 0.196 11 E C 1.463 178.062 176.600 -0.002 0.000 1.047 11 E CA 0.226 56.624 56.400 -0.004 0.000 0.869 11 E CB 0.316 30.008 29.700 -0.014 0.000 0.836 11 E HN 0.416 nan 8.360 nan 0.000 0.520 12 R N 0.273 120.788 120.500 0.025 0.000 2.193 12 R HA 0.001 4.341 4.340 0.000 0.000 0.213 12 R C 1.520 177.885 176.300 0.107 0.000 1.055 12 R CA 0.194 56.328 56.100 0.057 0.000 0.995 12 R CB 0.015 30.390 30.300 0.126 0.000 0.893 12 R HN 0.053 nan 8.270 nan 0.000 0.459 13 L N 0.920 122.190 121.223 0.079 0.000 2.549 13 L HA -0.103 4.237 4.340 0.000 0.000 0.230 13 L C 1.310 178.221 176.870 0.068 0.000 1.162 13 L CA 1.539 56.432 54.840 0.089 0.000 0.834 13 L CB -0.314 41.787 42.059 0.071 0.000 0.947 13 L HN 0.088 nan 8.230 nan 0.000 0.452 14 R N -0.789 119.724 120.500 0.022 0.000 2.577 14 R HA 0.199 4.539 4.340 0.000 0.000 0.344 14 R C 0.063 176.342 176.300 -0.034 0.000 1.037 14 R CA -0.153 55.941 56.100 -0.009 0.000 1.102 14 R CB 0.523 30.807 30.300 -0.027 0.000 1.313 14 R HN 0.245 nan 8.270 nan 0.000 0.561 15 K N 1.375 121.743 120.400 -0.052 0.000 2.172 15 K HA 0.299 4.619 4.320 0.000 0.000 0.276 15 K C -0.210 176.361 176.600 -0.049 0.000 1.013 15 K CA -0.458 55.748 56.287 -0.134 0.000 0.913 15 K CB 2.474 34.714 32.500 -0.433 0.000 1.055 15 K HN -0.228 nan 8.250 nan 0.000 0.461 16 V N 3.191 123.075 119.914 -0.050 0.000 2.408 16 V HA 0.128 4.248 4.120 0.000 0.000 0.267 16 V C 0.375 176.479 176.094 0.016 0.000 1.047 16 V CA -0.468 61.829 62.300 -0.005 0.000 0.937 16 V CB 0.818 32.633 31.823 -0.014 0.000 0.999 16 V HN 0.900 nan 8.190 nan 0.000 0.472 17 A N 7.212 130.068 122.820 0.060 0.000 2.425 17 A HA 0.389 4.709 4.320 0.000 0.000 0.242 17 A C 0.415 178.028 177.584 0.049 0.000 1.077 17 A CA -0.302 51.786 52.037 0.085 0.000 0.781 17 A CB 0.240 19.292 19.000 0.086 0.000 1.020 17 A HN 0.726 nan 8.150 nan 0.000 0.494 18 K N 1.964 122.395 120.400 0.051 0.000 2.144 18 K HA 0.369 4.689 4.320 0.000 0.000 0.270 18 K C -2.663 173.953 176.600 0.026 0.000 1.005 18 K CA -1.809 54.497 56.287 0.031 0.000 0.932 18 K CB 0.783 33.301 32.500 0.030 0.000 1.021 18 K HN 0.467 nan 8.250 nan 0.000 0.462 19 P HA 0.022 nan 4.420 nan 0.000 0.271 19 P C -0.033 177.274 177.300 0.013 0.000 1.216 19 P CA -0.303 62.804 63.100 0.012 0.000 0.776 19 P CB 0.469 32.174 31.700 0.007 0.000 0.881 20 V N 3.606 123.527 119.914 0.012 0.000 2.529 20 V HA -0.065 4.056 4.120 0.000 0.000 0.292 20 V C 2.041 178.142 176.094 0.012 0.000 1.028 20 V CA 0.651 62.959 62.300 0.012 0.000 1.074 20 V CB -0.047 31.784 31.823 0.013 0.000 0.958 20 V HN 0.705 nan 8.190 nan 0.000 0.481 21 E N 3.648 123.855 120.200 0.012 0.000 2.076 21 E HA -0.046 4.304 4.350 0.000 0.000 0.190 21 E C 0.776 177.383 176.600 0.012 0.000 0.979 21 E CA 0.785 57.191 56.400 0.011 0.000 0.807 21 E CB 0.410 30.116 29.700 0.010 0.000 0.761 21 E HN 0.809 nan 8.360 nan 0.000 0.454 22 E N -0.505 119.703 120.200 0.013 0.000 2.354 22 E HA 0.170 4.520 4.350 0.000 0.000 0.283 22 E C -1.613 174.998 176.600 0.018 0.000 0.938 22 E CA -0.470 55.939 56.400 0.016 0.000 0.777 22 E CB 2.072 31.780 29.700 0.014 0.000 1.222 22 E HN -0.094 nan 8.360 nan 0.000 0.423 23 V N 5.443 125.371 119.914 0.023 0.000 2.313 23 V HA 0.147 4.267 4.120 0.000 0.000 0.252 23 V C 0.026 176.136 176.094 0.026 0.000 1.112 23 V CA -0.225 62.091 62.300 0.028 0.000 0.984 23 V CB -0.972 30.874 31.823 0.038 0.000 1.157 23 V HN 0.560 nan 8.190 nan 0.000 0.493 24 N N 4.053 122.766 118.700 0.022 0.000 3.061 24 N HA 0.614 5.354 4.740 0.000 0.000 0.346 24 N C 1.004 176.527 175.510 0.022 0.000 1.392 24 N CA -0.242 52.821 53.050 0.021 0.000 0.762 24 N CB 0.851 39.348 38.487 0.016 0.000 1.367 24 N HN 0.193 nan 8.380 nan 0.000 0.607 25 A N -1.166 121.666 122.820 0.019 0.000 2.067 25 A HA -0.078 4.242 4.320 0.000 0.000 0.217 25 A C 1.826 179.421 177.584 0.019 0.000 1.156 25 A CA 0.976 53.026 52.037 0.020 0.000 0.683 25 A CB -0.928 18.083 19.000 0.018 0.000 0.808 25 A HN 0.796 nan 8.150 nan 0.000 0.455 26 E N 0.068 120.277 120.200 0.015 0.000 2.077 26 E HA -0.170 4.180 4.350 0.000 0.000 0.193 26 E C 1.644 178.251 176.600 0.012 0.000 0.989 26 E CA 1.235 57.642 56.400 0.012 0.000 0.800 26 E CB -0.108 29.597 29.700 0.009 0.000 0.746 26 E HN 0.464 nan 8.360 nan 0.000 0.452 27 I N 1.315 121.894 120.570 0.014 0.000 2.315 27 I HA -0.237 3.933 4.170 0.000 0.000 0.248 27 I C 2.305 178.435 176.117 0.021 0.000 1.117 27 I CA 1.376 62.685 61.300 0.014 0.000 1.404 27 I CB -1.098 36.913 38.000 0.018 0.000 1.071 27 I HN 0.227 nan 8.210 nan 0.000 0.419 28 Q N 0.236 120.054 119.800 0.030 0.000 2.378 28 Q HA -0.081 4.259 4.340 0.000 0.000 0.205 28 Q C 1.972 178.001 176.000 0.049 0.000 0.954 28 Q CA 0.599 56.429 55.803 0.045 0.000 0.901 28 Q CB 0.072 28.837 28.738 0.046 0.000 0.981 28 Q HN 0.566 nan 8.270 nan 0.000 0.483 29 R N -0.203 120.318 120.500 0.035 0.000 2.280 29 R HA 0.117 4.457 4.340 0.000 0.000 0.195 29 R C 1.689 178.004 176.300 0.025 0.000 0.935 29 R CA 0.299 56.420 56.100 0.036 0.000 1.033 29 R CB -0.135 30.181 30.300 0.028 0.000 0.964 29 R HN 0.219 nan 8.270 nan 0.000 0.489 30 I N 1.378 121.954 120.570 0.010 0.000 2.179 30 I HA -0.243 3.927 4.170 0.000 0.000 0.242 30 I C 2.268 178.373 176.117 -0.021 0.000 1.088 30 I CA 1.148 62.441 61.300 -0.012 0.000 1.357 30 I CB -0.181 37.804 38.000 -0.025 0.000 1.051 30 I HN -0.110 nan 8.210 nan 0.000 0.409 31 V N 0.814 120.724 119.914 -0.005 0.000 2.287 31 V HA -0.327 3.793 4.120 0.000 0.000 0.248 31 V C 2.083 178.216 176.094 0.066 0.000 1.053 31 V CA 2.100 64.387 62.300 -0.022 0.000 1.027 31 V CB -0.662 31.191 31.823 0.051 0.000 0.646 31 V HN 0.408 nan 8.190 nan 0.000 0.447 32 D N -0.073 120.411 120.400 0.140 0.000 2.117 32 D HA -0.147 4.493 4.640 0.000 0.000 0.197 32 D C 1.930 178.326 176.300 0.161 0.000 0.987 32 D CA 1.364 55.486 54.000 0.203 0.000 0.829 32 D CB -0.349 40.529 40.800 0.130 0.000 0.961 32 D HN 0.439 nan 8.370 nan 0.000 0.460 33 D N -0.284 120.162 120.400 0.077 0.000 2.178 33 D HA -0.060 4.580 4.640 0.000 0.000 0.202 33 D C 2.157 178.471 176.300 0.024 0.000 0.974 33 D CA 0.441 54.472 54.000 0.051 0.000 0.841 33 D CB -0.155 40.656 40.800 0.018 0.000 0.953 33 D HN 0.272 nan 8.370 nan 0.000 0.478 34 M N -0.477 119.102 119.600 -0.035 0.000 2.117 34 M HA -0.128 4.352 4.480 0.000 0.000 0.262 34 M C 1.891 178.103 176.300 -0.146 0.000 1.065 34 M CA 1.087 56.308 55.300 -0.133 0.000 1.114 34 M CB -0.183 32.275 32.600 -0.237 0.000 1.361 34 M HN -0.067 nan 8.290 nan 0.000 0.408 35 F N 0.614 120.528 119.950 -0.059 0.000 2.113 35 F HA -0.184 4.343 4.527 0.000 0.000 0.297 35 F C 2.491 178.286 175.800 -0.008 0.000 1.103 35 F CA 1.597 59.527 58.000 -0.116 0.000 1.248 35 F CB -0.694 38.315 39.000 0.016 0.000 0.999 35 F HN 0.206 nan 8.300 nan 0.000 0.475 36 E N -0.548 119.829 120.200 0.295 0.000 2.110 36 E HA -0.181 4.170 4.350 0.000 0.000 0.193 36 E C 2.007 178.706 176.600 0.164 0.000 0.988 36 E CA 1.805 58.352 56.400 0.245 0.000 0.804 36 E CB -0.022 29.774 29.700 0.159 0.000 0.745 36 E HN 0.302 nan 8.360 nan 0.000 0.458 37 T N 0.956 115.561 114.554 0.085 0.000 2.737 37 T HA -0.167 4.183 4.350 0.000 0.000 0.265 37 T C 1.792 176.509 174.700 0.029 0.000 1.038 37 T CA 1.222 63.348 62.100 0.043 0.000 1.144 37 T CB -0.215 68.655 68.868 0.002 0.000 0.866 37 T HN 0.220 nan 8.240 nan 0.000 0.434 38 M N 0.220 119.801 119.600 -0.032 0.000 2.163 38 M HA -0.218 4.262 4.480 0.000 0.000 0.258 38 M C 2.040 178.334 176.300 -0.010 0.000 1.071 38 M CA 2.031 57.276 55.300 -0.092 0.000 1.093 38 M CB -0.387 32.062 32.600 -0.252 0.000 1.285 38 M HN 0.255 nan 8.290 nan 0.000 0.420 39 Y N 0.139 120.494 120.300 0.092 0.000 2.256 39 Y HA -0.165 4.386 4.550 0.000 0.000 0.288 39 Y C 2.603 178.530 175.900 0.045 0.000 1.155 39 Y CA 1.401 59.541 58.100 0.067 0.000 1.203 39 Y CB -1.374 37.126 38.460 0.067 0.000 0.980 39 Y HN 0.415 nan 8.280 nan 0.000 0.530 40 A N -0.087 122.852 122.820 0.200 0.000 1.930 40 A HA -0.120 4.200 4.320 0.000 0.000 0.217 40 A C 1.956 179.595 177.584 0.091 0.000 1.175 40 A CA 1.623 53.733 52.037 0.122 0.000 0.627 40 A CB -0.269 18.787 19.000 0.094 0.000 0.815 40 A HN 0.305 nan 8.150 nan 0.000 0.443 41 E N -0.308 119.940 120.200 0.081 0.000 2.474 41 E HA 0.051 4.401 4.350 0.000 0.000 0.194 41 E C -0.516 176.120 176.600 0.060 0.000 1.041 41 E CA 0.225 56.662 56.400 0.061 0.000 0.874 41 E CB -0.087 29.642 29.700 0.049 0.000 0.914 41 E HN 0.684 nan 8.360 nan 0.000 0.498 42 E N 0.058 120.307 120.200 0.081 0.000 2.257 42 E HA -0.139 4.211 4.350 0.000 0.000 0.217 42 E C 0.169 176.800 176.600 0.052 0.000 1.248 42 E CA 0.460 56.911 56.400 0.084 0.000 0.691 42 E CB -1.574 28.167 29.700 0.067 0.000 1.185 42 E HN 0.265 nan 8.360 nan 0.000 0.377 43 G N 0.264 109.082 108.800 0.030 0.000 2.552 43 G HA2 0.643 4.603 3.960 0.000 0.000 0.324 43 G HA3 0.643 4.603 3.960 0.000 0.000 0.324 43 G C 0.890 175.780 174.900 -0.016 0.000 1.217 43 G CA -0.363 44.734 45.100 -0.004 0.000 0.989 43 G HN 0.268 nan 8.290 nan 0.000 0.490 44 I N -2.577 117.973 120.570 -0.034 0.000 4.070 44 I HA 0.490 4.660 4.170 0.000 0.000 0.328 44 I C 0.672 176.756 176.117 -0.054 0.000 1.298 44 I CA -0.178 61.104 61.300 -0.030 0.000 1.173 44 I CB 0.683 38.670 38.000 -0.022 0.000 1.051 44 I HN 0.481 nan 8.210 nan 0.000 0.409 45 G N 1.699 110.452 108.800 -0.077 0.000 2.696 45 G HA2 0.662 4.622 3.960 0.000 0.000 0.295 45 G HA3 0.662 4.622 3.960 0.000 0.000 0.295 45 G C -2.156 172.700 174.900 -0.073 0.000 1.398 45 G CA -0.500 44.555 45.100 -0.074 0.000 0.920 45 G HN 0.055 nan 8.290 nan 0.000 0.492 46 L N 0.753 121.920 121.223 -0.093 0.000 2.493 46 L HA 0.822 5.162 4.340 0.000 0.000 0.265 46 L C -0.099 176.711 176.870 -0.101 0.000 0.954 46 L CA -0.431 54.348 54.840 -0.102 0.000 0.844 46 L CB 1.962 43.933 42.059 -0.147 0.000 1.302 46 L HN 1.011 nan 8.230 nan 0.000 0.405 47 A N 3.059 125.820 122.820 -0.099 0.000 2.312 47 A HA 0.755 5.075 4.320 0.000 0.000 0.328 47 A C 1.025 178.537 177.584 -0.121 0.000 1.158 47 A CA 0.070 52.064 52.037 -0.071 0.000 0.821 47 A CB 1.292 20.303 19.000 0.019 0.000 1.170 47 A HN 1.201 nan 8.150 nan 0.000 0.490 48 A N 1.094 123.860 122.820 -0.090 0.000 1.940 48 A HA -0.130 4.190 4.320 0.000 0.000 0.219 48 A C 2.262 179.757 177.584 -0.147 0.000 1.176 48 A CA 2.747 54.716 52.037 -0.113 0.000 0.631 48 A CB -1.222 17.726 19.000 -0.087 0.000 0.814 48 A HN 1.575 nan 8.150 nan 0.000 0.446 49 T N -1.552 112.945 114.554 -0.096 0.000 2.929 49 T HA -0.195 4.155 4.350 0.000 0.000 0.271 49 T C 1.765 176.402 174.700 -0.104 0.000 1.085 49 T CA 1.774 63.829 62.100 -0.075 0.000 1.125 49 T CB -0.443 68.508 68.868 0.140 0.000 0.874 49 T HN 0.646 nan 8.240 nan 0.000 0.494 50 Q N 0.486 120.189 119.800 -0.161 0.000 2.230 50 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 50 Q C 2.011 177.948 176.000 -0.105 0.000 0.963 50 Q CA 1.378 57.088 55.803 -0.155 0.000 0.866 50 Q CB -0.014 28.577 28.738 -0.246 0.000 0.931 50 Q HN 0.706 nan 8.270 nan 0.000 0.452 51 V N -2.555 117.281 119.914 -0.130 0.000 3.170 51 V HA 0.185 4.306 4.120 0.000 0.000 0.354 51 V C -0.153 175.849 176.094 -0.154 0.000 1.350 51 V CA 0.187 62.419 62.300 -0.112 0.000 1.244 51 V CB -0.018 31.746 31.823 -0.098 0.000 1.222 51 V HN 0.195 nan 8.190 nan 0.000 0.478 52 D N 0.447 120.715 120.400 -0.219 0.000 2.870 52 D HA -0.218 4.422 4.640 0.000 0.000 0.228 52 D C -0.269 175.719 176.300 -0.520 0.000 1.147 52 D CA 1.077 54.873 54.000 -0.340 0.000 0.757 52 D CB -1.404 39.325 40.800 -0.119 0.000 1.091 52 D HN 0.712 nan 8.370 nan 0.000 0.429 53 I N 1.499 121.764 120.570 -0.508 0.000 2.405 53 I HA 0.138 4.308 4.170 0.000 0.000 0.280 53 I C 0.301 176.201 176.117 -0.360 0.000 1.027 53 I CA -0.726 60.359 61.300 -0.358 0.000 1.161 53 I CB 1.255 39.151 38.000 -0.173 0.000 1.300 53 I HN -0.001 nan 8.210 nan 0.000 0.463 54 H N 6.331 125.394 119.070 -0.011 0.000 2.640 54 H HA 0.361 4.917 4.556 0.000 0.000 0.220 54 H C -0.369 174.956 175.328 -0.005 0.000 1.852 54 H CA 0.023 56.067 56.048 -0.007 0.000 1.275 54 H CB 0.016 29.776 29.762 -0.005 0.000 1.675 54 H HN 0.593 nan 8.280 nan 0.000 0.523 55 Q N 0.290 120.113 119.800 0.039 0.000 2.496 55 Q HA 0.435 4.775 4.340 0.000 0.000 0.286 55 Q C 0.056 176.069 176.000 0.020 0.000 1.103 55 Q CA -1.073 54.750 55.803 0.032 0.000 0.813 55 Q CB 2.364 31.110 28.738 0.014 0.000 1.444 55 Q HN 0.311 nan 8.270 nan 0.000 0.443 56 R N 1.238 121.750 120.500 0.020 0.000 3.266 56 R HA 0.324 4.664 4.340 0.000 0.000 0.224 56 R C -0.755 175.549 176.300 0.008 0.000 1.525 56 R CA 0.204 56.315 56.100 0.018 0.000 1.364 56 R CB -0.578 29.732 30.300 0.017 0.000 1.276 56 R HN 0.355 nan 8.270 nan 0.000 0.660 57 I N 2.747 123.315 120.570 -0.004 0.000 2.533 57 I HA 0.430 4.600 4.170 0.000 0.000 0.290 57 I C -0.399 175.695 176.117 -0.038 0.000 1.056 57 I CA -0.742 60.545 61.300 -0.021 0.000 1.057 57 I CB 2.176 40.151 38.000 -0.041 0.000 1.240 57 I HN 0.222 nan 8.210 nan 0.000 0.423 58 I N 6.302 126.848 120.570 -0.040 0.000 2.533 58 I HA 0.480 4.650 4.170 0.000 0.000 0.290 58 I C -0.566 175.472 176.117 -0.131 0.000 1.056 58 I CA -1.055 60.211 61.300 -0.057 0.000 1.057 58 I CB 2.322 40.328 38.000 0.010 0.000 1.240 58 I HN 0.296 nan 8.210 nan 0.000 0.423 59 V N 4.627 124.388 119.914 -0.256 0.000 2.581 59 V HA 0.727 4.847 4.120 0.000 0.000 0.303 59 V C -0.606 175.357 176.094 -0.219 0.000 1.041 59 V CA -0.463 61.577 62.300 -0.434 0.000 0.907 59 V CB 1.894 33.002 31.823 -1.193 0.000 0.994 59 V HN 0.601 nan 8.190 nan 0.000 0.442 60 I N 3.000 123.543 120.570 -0.045 0.000 2.619 60 I HA 0.626 4.796 4.170 0.000 0.000 0.292 60 I C -1.610 174.596 176.117 0.148 0.000 1.100 60 I CA -0.162 61.157 61.300 0.032 0.000 1.043 60 I CB 2.316 40.344 38.000 0.047 0.000 1.239 60 I HN 0.807 nan 8.210 nan 0.000 0.420 61 D N 4.050 124.512 120.400 0.103 0.000 2.616 61 D HA 0.248 4.888 4.640 0.000 0.000 0.238 61 D C 0.206 176.570 176.300 0.107 0.000 1.354 61 D CA -0.433 53.652 54.000 0.143 0.000 0.970 61 D CB 2.059 42.999 40.800 0.232 0.000 1.369 61 D HN 0.294 nan 8.370 nan 0.000 0.585 62 V N 1.955 121.917 119.914 0.079 0.000 3.541 62 V HA 0.212 4.332 4.120 0.000 0.000 0.267 62 V C 0.792 176.921 176.094 0.058 0.000 1.213 62 V CA 0.729 63.061 62.300 0.055 0.000 1.149 62 V CB -0.591 31.251 31.823 0.033 0.000 0.822 62 V HN 0.489 nan 8.190 nan 0.000 0.462 63 S N -0.109 115.635 115.700 0.074 0.000 2.579 63 S HA 0.139 4.609 4.470 0.000 0.000 0.275 63 S C 1.019 175.647 174.600 0.047 0.000 1.345 63 S CA 0.226 58.457 58.200 0.050 0.000 1.031 63 S CB 1.133 64.358 63.200 0.042 0.000 0.892 63 S HN 0.524 nan 8.310 nan 0.000 0.529 64 E N 1.829 122.041 120.200 0.020 0.000 2.072 64 E HA -0.088 4.262 4.350 0.000 0.000 0.190 64 E C 0.795 177.389 176.600 -0.010 0.000 0.982 64 E CA 1.172 57.577 56.400 0.008 0.000 0.803 64 E CB -0.198 29.501 29.700 -0.000 0.000 0.755 64 E HN 0.868 nan 8.360 nan 0.000 0.453 65 N N -0.530 118.156 118.700 -0.023 0.000 2.197 65 N HA 0.084 4.824 4.740 0.000 0.000 0.228 65 N C -0.776 174.685 175.510 -0.081 0.000 1.212 65 N CA -0.203 52.815 53.050 -0.053 0.000 0.883 65 N CB 0.812 39.273 38.487 -0.044 0.000 1.107 65 N HN -0.121 nan 8.380 nan 0.000 0.519 66 R N 0.856 121.319 120.500 -0.063 0.000 3.423 66 R HA -0.128 4.212 4.340 0.000 0.000 0.271 66 R C -0.720 175.534 176.300 -0.078 0.000 1.093 66 R CA 0.431 56.481 56.100 -0.084 0.000 0.730 66 R CB -2.435 27.699 30.300 -0.276 0.000 1.190 66 R HN 0.377 nan 8.270 nan 0.000 0.437 67 D N -0.131 120.241 120.400 -0.047 0.000 2.367 67 D HA 0.031 4.671 4.640 0.000 0.000 0.207 67 D C 0.165 176.439 176.300 -0.043 0.000 1.034 67 D CA 0.263 54.233 54.000 -0.050 0.000 0.861 67 D CB 0.457 41.234 40.800 -0.038 0.000 0.943 67 D HN 0.463 nan 8.370 nan 0.000 0.515 68 E N 0.896 121.082 120.200 -0.024 0.000 3.909 68 E HA 0.166 4.516 4.350 0.000 0.000 0.236 68 E C -0.693 175.914 176.600 0.010 0.000 1.222 68 E CA -0.404 55.985 56.400 -0.019 0.000 1.205 68 E CB 0.836 30.530 29.700 -0.011 0.000 1.249 68 E HN -0.041 nan 8.360 nan 0.000 0.411 69 R N 0.831 121.317 120.500 -0.023 0.000 2.500 69 R HA -0.022 4.318 4.340 0.000 0.000 0.281 69 R C -0.230 176.148 176.300 0.130 0.000 0.953 69 R CA 0.433 56.534 56.100 0.003 0.000 1.108 69 R CB 0.162 30.189 30.300 -0.455 0.000 0.901 69 R HN 0.137 nan 8.270 nan 0.000 0.410 70 L N 3.825 125.207 121.223 0.266 0.000 2.356 70 L HA 0.419 4.759 4.340 0.000 0.000 0.277 70 L C -1.198 175.807 176.870 0.225 0.000 0.996 70 L CA -0.565 54.377 54.840 0.170 0.000 0.822 70 L CB 2.088 44.214 42.059 0.112 0.000 1.256 70 L HN 0.306 nan 8.230 nan 0.000 0.413 71 V N 6.498 126.520 119.914 0.179 0.000 2.384 71 V HA 0.464 4.584 4.120 0.000 0.000 0.287 71 V C -0.238 176.003 176.094 0.245 0.000 1.020 71 V CA -0.498 61.897 62.300 0.159 0.000 0.850 71 V CB 1.485 33.408 31.823 0.167 0.000 0.987 71 V HN 0.601 nan 8.190 nan 0.000 0.436 72 L N 6.480 127.811 121.223 0.181 0.000 2.294 72 L HA 0.624 4.964 4.340 0.000 0.000 0.283 72 L C -0.653 176.270 176.870 0.089 0.000 1.015 72 L CA -0.263 54.690 54.840 0.188 0.000 0.831 72 L CB 1.508 43.642 42.059 0.125 0.000 1.217 72 L HN 0.470 nan 8.230 nan 0.000 0.420 73 I N 3.905 124.528 120.570 0.089 0.000 2.404 73 I HA 0.305 4.475 4.170 0.000 0.000 0.293 73 I C -0.113 176.009 176.117 0.008 0.000 0.992 73 I CA -0.529 60.797 61.300 0.043 0.000 1.149 73 I CB 1.444 39.478 38.000 0.057 0.000 1.315 73 I HN 0.638 nan 8.210 nan 0.000 0.446 74 N N 4.358 123.058 118.700 0.000 0.000 2.714 74 N HA -0.117 4.623 4.740 0.000 0.000 0.253 74 N C -2.395 173.090 175.510 -0.041 0.000 1.024 74 N CA 0.203 53.245 53.050 -0.015 0.000 0.726 74 N CB -1.176 37.302 38.487 -0.014 0.000 0.908 74 N HN 0.365 nan 8.380 nan 0.000 0.542 75 P HA 0.063 nan 4.420 nan 0.000 0.271 75 P C 0.015 177.286 177.300 -0.049 0.000 1.220 75 P CA 0.481 63.546 63.100 -0.059 0.000 0.768 75 P CB 0.740 32.427 31.700 -0.022 0.000 0.848 76 E N 2.937 123.096 120.200 -0.069 0.000 2.238 76 E HA 0.451 4.801 4.350 0.000 0.000 0.267 76 E C -1.424 175.150 176.600 -0.044 0.000 0.887 76 E CA -1.242 55.130 56.400 -0.046 0.000 0.769 76 E CB 1.399 31.072 29.700 -0.045 0.000 1.187 76 E HN 0.185 nan 8.360 nan 0.000 0.416 77 L N 5.254 126.463 121.223 -0.024 0.000 2.260 77 L HA 0.244 4.584 4.340 0.000 0.000 0.289 77 L C -0.180 176.680 176.870 -0.017 0.000 1.057 77 L CA -0.048 54.782 54.840 -0.017 0.000 0.811 77 L CB 0.609 42.666 42.059 -0.004 0.000 1.184 77 L HN 0.893 nan 8.230 nan 0.000 0.429 78 L N 2.932 124.144 121.223 -0.019 0.000 2.145 78 L HA 0.296 4.636 4.340 0.000 0.000 0.201 78 L C 0.316 177.181 176.870 -0.008 0.000 1.075 78 L CA 0.459 55.290 54.840 -0.016 0.000 0.773 78 L CB 0.006 42.054 42.059 -0.019 0.000 0.936 78 L HN 0.621 nan 8.230 nan 0.000 0.451 79 E N -0.494 119.702 120.200 -0.005 0.000 2.390 79 E HA 0.412 4.762 4.350 0.000 0.000 0.277 79 E C -1.264 175.336 176.600 -0.000 0.000 0.939 79 E CA -0.731 55.667 56.400 -0.002 0.000 0.769 79 E CB 2.468 32.167 29.700 -0.001 0.000 1.251 79 E HN 0.023 nan 8.360 nan 0.000 0.450 80 K N -0.541 119.859 120.400 0.000 0.000 2.512 80 K HA 0.842 5.162 4.320 0.000 0.000 0.263 80 K C -1.202 175.397 176.600 -0.001 0.000 0.966 80 K CA -0.882 55.405 56.287 -0.000 0.000 0.851 80 K CB 2.156 34.656 32.500 -0.001 0.000 1.395 80 K HN 0.517 nan 8.250 nan 0.000 0.440 81 S N -0.491 115.208 115.700 -0.003 0.000 2.567 81 S HA 0.775 5.245 4.470 0.000 0.000 0.270 81 S C 0.009 174.605 174.600 -0.007 0.000 1.152 81 S CA -0.169 58.029 58.200 -0.004 0.000 0.835 81 S CB 1.072 64.271 63.200 -0.002 0.000 1.115 81 S HN 1.727 nan 8.310 nan 0.000 0.459 82 G N 0.641 109.437 108.800 -0.008 0.000 2.760 82 G HA2 0.294 4.254 3.960 0.000 0.000 0.246 82 G HA3 0.294 4.254 3.960 0.000 0.000 0.246 82 G C -0.993 173.897 174.900 -0.016 0.000 1.359 82 G CA 0.018 45.112 45.100 -0.011 0.000 0.861 82 G HN 1.918 nan 8.290 nan 0.000 0.541 83 E N -0.927 119.262 120.200 -0.019 0.000 2.354 83 E HA 0.705 5.055 4.350 0.000 0.000 0.283 83 E C -0.257 176.325 176.600 -0.031 0.000 0.938 83 E CA -0.053 56.330 56.400 -0.028 0.000 0.777 83 E CB 1.450 31.134 29.700 -0.027 0.000 1.222 83 E HN 1.483 nan 8.360 nan 0.000 0.423 84 T N -0.632 113.897 114.554 -0.042 0.000 2.618 84 T HA 0.918 5.268 4.350 0.000 0.000 0.286 84 T C 0.043 174.708 174.700 -0.058 0.000 1.027 84 T CA -0.709 61.365 62.100 -0.043 0.000 1.063 84 T CB 1.723 70.568 68.868 -0.038 0.000 1.440 84 T HN 0.923 nan 8.240 nan 0.000 0.505 85 G N 0.288 109.053 108.800 -0.058 0.000 2.503 85 G HA2 0.537 4.497 3.960 0.000 0.000 0.305 85 G HA3 0.537 4.497 3.960 0.000 0.000 0.305 85 G C -1.242 173.618 174.900 -0.066 0.000 1.575 85 G CA -0.644 44.412 45.100 -0.073 0.000 0.890 85 G HN 1.199 nan 8.290 nan 0.000 0.612 86 I N -2.079 118.443 120.570 -0.081 0.000 3.294 86 I HA 0.831 5.001 4.170 0.000 0.000 0.311 86 I C -0.670 175.384 176.117 -0.106 0.000 1.111 86 I CA -1.400 59.853 61.300 -0.077 0.000 0.976 86 I CB 2.549 40.508 38.000 -0.070 0.000 1.260 86 I HN 0.393 nan 8.210 nan 0.000 0.474 87 E N 1.882 122.022 120.200 -0.099 0.000 2.001 87 E HA 0.226 4.576 4.350 0.000 0.000 0.279 87 E C -0.946 175.551 176.600 -0.170 0.000 1.045 87 E CA -0.236 56.092 56.400 -0.121 0.000 0.833 87 E CB 0.728 30.384 29.700 -0.074 0.000 1.077 87 E HN 0.445 nan 8.360 nan 0.000 0.397 88 E N 1.367 121.387 120.200 -0.300 0.000 2.319 88 E HA 0.463 4.813 4.350 0.000 0.000 0.268 88 E C 0.074 176.421 176.600 -0.423 0.000 1.050 88 E CA -0.472 55.699 56.400 -0.382 0.000 0.878 88 E CB 1.475 30.875 29.700 -0.499 0.000 1.066 88 E HN 0.525 nan 8.360 nan 0.000 0.406 89 G N -0.102 108.585 108.800 -0.189 0.000 3.140 89 G HA2 0.567 4.527 3.960 0.000 0.000 0.271 89 G HA3 0.567 4.527 3.960 0.000 0.000 0.271 89 G C -1.535 173.550 174.900 0.308 0.000 1.370 89 G CA -0.384 44.759 45.100 0.073 0.000 1.014 89 G HN 0.614 nan 8.290 nan 0.000 0.541 90 C N -0.170 119.352 119.300 0.371 0.000 3.094 90 C HA 0.346 4.806 4.460 0.000 0.000 0.414 90 C C 1.395 176.493 174.990 0.181 0.000 0.993 90 C CA -0.631 58.622 59.018 0.392 0.000 1.217 90 C CB 0.050 28.166 27.740 0.627 0.000 1.603 90 C HN 0.731 nan 8.230 nan 0.000 0.564 91 L N 2.970 124.260 121.223 0.112 0.000 2.265 91 L HA -0.055 4.285 4.340 0.000 0.000 0.215 91 L C 2.122 178.966 176.870 -0.043 0.000 1.117 91 L CA 1.541 56.397 54.840 0.025 0.000 0.782 91 L CB -0.182 41.894 42.059 0.027 0.000 0.914 91 L HN 0.796 nan 8.230 nan 0.000 0.441 92 S N -0.670 115.041 115.700 0.019 0.000 2.524 92 S HA 0.236 4.706 4.470 0.000 0.000 0.216 92 S C 0.933 175.478 174.600 -0.091 0.000 0.987 92 S CA 0.214 58.414 58.200 -0.001 0.000 0.909 92 S CB 0.238 63.485 63.200 0.079 0.000 0.781 92 S HN 0.235 nan 8.310 nan 0.000 0.521 93 I N 3.296 123.821 120.570 -0.075 0.000 2.697 93 I HA 0.238 4.408 4.170 0.000 0.000 0.279 93 I C -2.690 173.384 176.117 -0.071 0.000 1.171 93 I CA -2.267 58.975 61.300 -0.097 0.000 1.135 93 I CB 1.263 39.175 38.000 -0.146 0.000 1.445 93 I HN -0.136 nan 8.210 nan 0.000 0.541 94 P HA 0.029 nan 4.420 nan 0.000 0.266 94 P C 0.141 177.423 177.300 -0.029 0.000 1.215 94 P CA 0.705 63.719 63.100 -0.143 0.000 0.763 94 P CB 0.769 32.323 31.700 -0.243 0.000 0.806 95 E N -0.957 119.250 120.200 0.012 0.000 3.916 95 E HA -0.183 4.167 4.350 0.000 0.000 0.331 95 E C -0.109 176.527 176.600 0.061 0.000 0.729 95 E CA 0.862 57.282 56.400 0.034 0.000 1.222 95 E CB -0.790 28.923 29.700 0.021 0.000 1.633 95 E HN 0.579 nan 8.360 nan 0.000 0.437 96 Q N 0.554 120.413 119.800 0.098 0.000 2.230 96 Q HA 0.446 4.786 4.340 0.000 0.000 0.253 96 Q C 0.026 176.165 176.000 0.232 0.000 0.919 96 Q CA -0.007 55.887 55.803 0.151 0.000 0.908 96 Q CB 1.249 30.081 28.738 0.157 0.000 1.245 96 Q HN 0.091 nan 8.270 nan 0.000 0.437 97 R N 0.480 121.078 120.500 0.164 0.000 2.628 97 R HA 0.882 5.222 4.340 0.000 0.000 0.288 97 R C -1.131 175.198 176.300 0.048 0.000 0.980 97 R CA -0.782 55.356 56.100 0.064 0.000 0.891 97 R CB 2.188 32.489 30.300 0.001 0.000 1.188 97 R HN 0.680 nan 8.270 nan 0.000 0.450 98 A N 2.672 125.435 122.820 -0.096 0.000 2.549 98 A HA 0.408 4.728 4.320 0.000 0.000 0.297 98 A C -1.023 176.475 177.584 -0.144 0.000 1.061 98 A CA -0.738 51.279 52.037 -0.033 0.000 0.690 98 A CB 1.589 20.686 19.000 0.161 0.000 1.287 98 A HN 0.672 nan 8.150 nan 0.000 0.402 99 L N 2.287 123.469 121.223 -0.068 0.000 2.477 99 L HA 0.362 4.702 4.340 0.000 0.000 0.272 99 L C -0.902 175.927 176.870 -0.069 0.000 1.157 99 L CA 0.021 54.815 54.840 -0.077 0.000 0.889 99 L CB 0.596 42.630 42.059 -0.042 0.000 1.158 99 L HN 0.501 nan 8.230 nan 0.000 0.473 100 V N 6.799 126.640 119.914 -0.122 0.000 2.540 100 V HA 0.365 4.485 4.120 0.000 0.000 0.302 100 V C -2.137 173.839 176.094 -0.198 0.000 1.035 100 V CA -1.722 60.485 62.300 -0.154 0.000 0.873 100 V CB 2.069 33.778 31.823 -0.191 0.000 0.992 100 V HN 0.677 nan 8.190 nan 0.000 0.428 101 P HA 0.319 nan 4.420 nan 0.000 0.271 101 P C -0.691 176.461 177.300 -0.248 0.000 1.233 101 P CA -0.073 62.916 63.100 -0.185 0.000 0.764 101 P CB 0.398 32.019 31.700 -0.133 0.000 0.825 102 R N 1.977 122.382 120.500 -0.157 0.000 2.867 102 R HA 0.735 5.075 4.340 0.000 0.000 0.268 102 R C -0.430 175.825 176.300 -0.076 0.000 1.014 102 R CA -1.220 54.802 56.100 -0.130 0.000 0.946 102 R CB 1.711 31.948 30.300 -0.106 0.000 1.208 102 R HN 0.414 nan 8.270 nan 0.000 0.477 103 A N 0.573 123.361 122.820 -0.054 0.000 2.407 103 A HA 0.091 4.411 4.320 0.000 0.000 0.248 103 A C 1.050 178.617 177.584 -0.027 0.000 1.082 103 A CA 0.016 52.033 52.037 -0.032 0.000 0.785 103 A CB 0.333 19.322 19.000 -0.019 0.000 1.020 103 A HN 0.878 nan 8.150 nan 0.000 0.489 104 E N 0.542 120.730 120.200 -0.020 0.000 2.140 104 E HA 0.029 4.379 4.350 0.000 0.000 0.191 104 E C 0.013 176.608 176.600 -0.009 0.000 0.973 104 E CA 0.731 57.121 56.400 -0.017 0.000 0.829 104 E CB 0.101 29.791 29.700 -0.015 0.000 0.781 104 E HN 0.599 nan 8.360 nan 0.000 0.466 105 K N 0.136 120.533 120.400 -0.005 0.000 2.371 105 K HA 0.504 4.824 4.320 0.000 0.000 0.251 105 K C -1.747 174.855 176.600 0.003 0.000 0.934 105 K CA -0.621 55.666 56.287 0.001 0.000 0.798 105 K CB 2.896 35.397 32.500 0.002 0.000 1.204 105 K HN -0.136 nan 8.250 nan 0.000 0.427 106 V N 2.732 122.650 119.914 0.008 0.000 2.777 106 V HA 0.356 4.476 4.120 0.000 0.000 0.306 106 V C -1.421 174.681 176.094 0.013 0.000 1.112 106 V CA -0.796 61.509 62.300 0.009 0.000 0.917 106 V CB 2.138 33.967 31.823 0.011 0.000 1.018 106 V HN 0.608 nan 8.190 nan 0.000 0.426 107 K N 6.134 126.539 120.400 0.008 0.000 2.307 107 K HA 0.683 5.003 4.320 0.000 0.000 0.263 107 K C -1.021 175.575 176.600 -0.007 0.000 0.973 107 K CA -0.490 55.801 56.287 0.007 0.000 0.846 107 K CB 1.547 34.049 32.500 0.004 0.000 1.100 107 K HN 0.741 nan 8.250 nan 0.000 0.438 108 I N 0.087 120.648 120.570 -0.015 0.000 2.740 108 I HA 0.607 4.777 4.170 0.000 0.000 0.303 108 I C -0.809 175.235 176.117 -0.121 0.000 1.044 108 I CA -1.224 60.043 61.300 -0.055 0.000 1.064 108 I CB 2.086 40.056 38.000 -0.050 0.000 1.249 108 I HN 0.440 nan 8.210 nan 0.000 0.433 109 R N 3.156 123.560 120.500 -0.160 0.000 2.604 109 R HA 0.924 5.264 4.340 0.000 0.000 0.287 109 R C -1.034 175.047 176.300 -0.366 0.000 0.970 109 R CA -0.284 55.665 56.100 -0.252 0.000 0.946 109 R CB 1.846 32.056 30.300 -0.149 0.000 1.127 109 R HN 1.053 nan 8.270 nan 0.000 0.473 110 A N 3.040 125.489 122.820 -0.619 0.000 2.540 110 A HA 0.457 4.777 4.320 0.000 0.000 0.291 110 A C -1.879 175.419 177.584 -0.477 0.000 1.083 110 A CA -0.815 50.902 52.037 -0.534 0.000 0.650 110 A CB 0.888 19.572 19.000 -0.526 0.000 1.292 110 A HN 0.546 nan 8.150 nan 0.000 0.435 111 L N 1.204 122.360 121.223 -0.113 0.000 2.334 111 L HA 0.520 4.860 4.340 0.000 0.000 0.275 111 L C -0.016 177.070 176.870 0.360 0.000 1.036 111 L CA -0.969 53.941 54.840 0.118 0.000 0.807 111 L CB 1.496 43.599 42.059 0.073 0.000 1.231 111 L HN 0.960 nan 8.230 nan 0.000 0.438 112 D N 0.281 120.919 120.400 0.397 0.000 2.507 112 D HA 0.137 4.777 4.640 0.000 0.000 0.280 112 D C 0.900 177.289 176.300 0.150 0.000 1.219 112 D CA -0.586 53.575 54.000 0.268 0.000 1.085 112 D CB 0.503 41.361 40.800 0.096 0.000 1.134 112 D HN 0.315 nan 8.370 nan 0.000 0.583 113 R N -1.112 119.451 120.500 0.106 0.000 2.193 113 R HA -0.073 4.267 4.340 0.000 0.000 0.229 113 R C 0.047 176.389 176.300 0.070 0.000 1.110 113 R CA 1.052 57.206 56.100 0.090 0.000 0.988 113 R CB -0.017 30.338 30.300 0.091 0.000 0.871 113 R HN 0.396 nan 8.270 nan 0.000 0.458 114 D N -1.089 119.351 120.400 0.067 0.000 2.388 114 D HA 0.139 4.779 4.640 0.000 0.000 0.221 114 D C 0.750 177.086 176.300 0.059 0.000 1.133 114 D CA 0.638 54.671 54.000 0.054 0.000 0.831 114 D CB 0.768 41.594 40.800 0.042 0.000 0.962 114 D HN 0.376 nan 8.370 nan 0.000 0.502 115 G N 1.279 110.122 108.800 0.073 0.000 2.180 115 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 115 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 115 G C 0.443 175.389 174.900 0.076 0.000 0.989 115 G CA 0.220 45.361 45.100 0.069 0.000 0.692 115 G HN 0.131 nan 8.290 nan 0.000 0.526 116 K N 1.255 121.713 120.400 0.097 0.000 2.234 116 K HA 0.353 4.673 4.320 0.000 0.000 0.282 116 K C -2.067 174.634 176.600 0.169 0.000 1.039 116 K CA -1.986 54.365 56.287 0.106 0.000 0.928 116 K CB 1.556 34.112 32.500 0.092 0.000 1.039 116 K HN 0.193 nan 8.250 nan 0.000 0.470 117 P HA 0.131 nan 4.420 nan 0.000 0.271 117 P C -0.797 176.621 177.300 0.197 0.000 1.216 117 P CA -0.150 63.004 63.100 0.090 0.000 0.776 117 P CB 0.283 31.997 31.700 0.023 0.000 0.881 118 F N -0.960 119.000 119.950 0.017 0.000 2.613 118 F HA 0.680 5.207 4.527 0.000 0.000 0.314 118 F C -0.699 175.110 175.800 0.016 0.000 1.075 118 F CA -1.450 56.560 58.000 0.017 0.000 0.945 118 F CB 1.541 40.553 39.000 0.020 0.000 1.310 118 F HN 0.168 nan 8.300 nan 0.000 0.467 119 E N 1.529 121.806 120.200 0.128 0.000 2.207 119 E HA 0.648 4.998 4.350 0.000 0.000 0.270 119 E C -1.884 174.833 176.600 0.194 0.000 0.927 119 E CA -1.167 55.255 56.400 0.037 0.000 0.799 119 E CB 2.781 32.494 29.700 0.022 0.000 1.172 119 E HN 0.673 nan 8.360 nan 0.000 0.404 120 L N 1.952 123.253 121.223 0.130 0.000 2.439 120 L HA 0.328 4.668 4.340 0.000 0.000 0.270 120 L C -1.322 175.599 176.870 0.085 0.000 0.972 120 L CA -0.200 54.743 54.840 0.171 0.000 0.836 120 L CB 1.769 43.995 42.059 0.278 0.000 1.255 120 L HN 0.454 nan 8.230 nan 0.000 0.404 121 E N 3.991 124.232 120.200 0.069 0.000 2.197 121 E HA 0.758 5.108 4.350 0.000 0.000 0.281 121 E C -0.911 175.716 176.600 0.046 0.000 0.995 121 E CA -0.702 55.725 56.400 0.045 0.000 0.808 121 E CB 1.715 31.436 29.700 0.033 0.000 1.093 121 E HN 0.714 nan 8.360 nan 0.000 0.394 122 A N 3.237 126.080 122.820 0.037 0.000 2.422 122 A HA 0.542 4.862 4.320 0.000 0.000 0.302 122 A C -1.297 176.299 177.584 0.020 0.000 1.041 122 A CA -0.905 51.152 52.037 0.033 0.000 0.708 122 A CB 1.222 20.247 19.000 0.042 0.000 1.257 122 A HN 0.690 nan 8.150 nan 0.000 0.414 123 D N 0.354 120.763 120.400 0.015 0.000 2.727 123 D HA 0.791 5.431 4.640 0.000 0.000 0.264 123 D C 0.757 177.059 176.300 0.004 0.000 1.101 123 D CA 0.153 54.157 54.000 0.007 0.000 1.122 123 D CB 0.193 40.996 40.800 0.004 0.000 1.390 123 D HN 1.742 nan 8.370 nan 0.000 0.606 124 G N -0.813 107.985 108.800 -0.003 0.000 2.552 124 G HA2 -0.296 3.664 3.960 0.000 0.000 0.265 124 G HA3 -0.296 3.664 3.960 0.000 0.000 0.265 124 G C 0.644 175.538 174.900 -0.010 0.000 1.234 124 G CA 0.110 45.206 45.100 -0.007 0.000 0.944 124 G HN 0.681 nan 8.290 nan 0.000 0.568 125 L N -0.042 121.175 121.223 -0.011 0.000 2.046 125 L HA 0.000 4.340 4.340 0.000 0.000 0.208 125 L C 3.071 179.936 176.870 -0.008 0.000 1.077 125 L CA 2.102 56.933 54.840 -0.016 0.000 0.747 125 L CB -0.611 41.439 42.059 -0.015 0.000 0.896 125 L HN 0.618 nan 8.230 nan 0.000 0.432 126 L N -0.299 120.927 121.223 0.004 0.000 1.990 126 L HA -0.274 4.066 4.340 0.000 0.000 0.213 126 L C 2.703 179.585 176.870 0.019 0.000 1.072 126 L CA 1.943 56.793 54.840 0.017 0.000 0.755 126 L CB -0.553 41.522 42.059 0.027 0.000 0.889 126 L HN 0.331 nan 8.230 nan 0.000 0.432 127 A N -0.423 122.405 122.820 0.014 0.000 1.969 127 A HA -0.179 4.141 4.320 0.000 0.000 0.218 127 A C 2.072 179.661 177.584 0.008 0.000 1.169 127 A CA 1.350 53.395 52.037 0.013 0.000 0.635 127 A CB -0.513 18.491 19.000 0.007 0.000 0.810 127 A HN 0.468 nan 8.150 nan 0.000 0.445 128 I N -1.200 119.367 120.570 -0.004 0.000 2.252 128 I HA -0.273 3.897 4.170 0.000 0.000 0.245 128 I C 2.569 178.695 176.117 0.014 0.000 1.102 128 I CA 0.779 62.072 61.300 -0.010 0.000 1.385 128 I CB -0.450 37.530 38.000 -0.033 0.000 1.064 128 I HN 0.393 nan 8.210 nan 0.000 0.414 129 C N 0.995 120.295 119.300 -0.000 0.000 2.386 129 C HA -0.219 4.241 4.460 0.000 0.000 0.279 129 C C 2.752 177.776 174.990 0.055 0.000 1.208 129 C CA 1.125 60.142 59.018 -0.001 0.000 1.747 129 C CB -0.804 26.930 27.740 -0.010 0.000 2.046 129 C HN 0.409 nan 8.230 nan 0.000 0.453 130 I N 0.342 120.943 120.570 0.052 0.000 2.145 130 I HA -0.365 3.805 4.170 0.000 0.000 0.244 130 I C 2.657 178.820 176.117 0.078 0.000 1.075 130 I CA 1.926 63.265 61.300 0.065 0.000 1.332 130 I CB -0.655 37.377 38.000 0.054 0.000 1.033 130 I HN 0.552 nan 8.210 nan 0.000 0.410 131 Q N -0.601 119.240 119.800 0.067 0.000 2.050 131 Q HA -0.288 4.052 4.340 0.000 0.000 0.202 131 Q C 2.151 178.216 176.000 0.108 0.000 0.980 131 Q CA 2.063 57.906 55.803 0.065 0.000 0.840 131 Q CB -0.492 28.263 28.738 0.028 0.000 0.898 131 Q HN 0.638 nan 8.270 nan 0.000 0.424 132 H N 0.466 119.544 119.070 0.012 0.000 2.352 132 H HA -0.138 4.418 4.556 0.000 0.000 0.299 132 H C 1.829 177.169 175.328 0.021 0.000 1.097 132 H CA 1.455 57.514 56.048 0.018 0.000 1.311 132 H CB 0.390 30.171 29.762 0.031 0.000 1.377 132 H HN 0.111 nan 8.280 nan 0.000 0.504 133 E N 0.427 120.826 120.200 0.332 0.000 2.046 133 E HA -0.131 4.219 4.350 0.000 0.000 0.190 133 E C 2.404 179.126 176.600 0.204 0.000 0.982 133 E CA 1.002 57.602 56.400 0.333 0.000 0.800 133 E CB -0.266 29.558 29.700 0.206 0.000 0.756 133 E HN 0.624 nan 8.360 nan 0.000 0.449 134 M N 0.800 120.475 119.600 0.125 0.000 2.202 134 M HA -0.183 4.297 4.480 0.000 0.000 0.262 134 M C 1.479 177.819 176.300 0.067 0.000 1.063 134 M CA 1.169 56.520 55.300 0.084 0.000 1.097 134 M CB -0.247 32.388 32.600 0.058 0.000 1.382 134 M HN -0.076 nan 8.290 nan 0.000 0.413 135 D N -0.501 119.920 120.400 0.035 0.000 2.144 135 D HA -0.164 4.476 4.640 0.000 0.000 0.199 135 D C 1.929 178.210 176.300 -0.033 0.000 0.984 135 D CA 1.140 55.127 54.000 -0.020 0.000 0.834 135 D CB -0.323 40.431 40.800 -0.075 0.000 0.955 135 D HN 0.363 nan 8.370 nan 0.000 0.465 136 H N 0.089 119.176 119.070 0.029 0.000 2.352 136 H HA -0.019 4.537 4.556 0.000 0.000 0.299 136 H C 2.126 177.474 175.328 0.033 0.000 1.097 136 H CA 0.704 56.768 56.048 0.027 0.000 1.311 136 H CB -0.307 29.488 29.762 0.055 0.000 1.377 136 H HN 0.213 nan 8.280 nan 0.000 0.504 137 L N 1.095 122.418 121.223 0.166 0.000 2.549 137 L HA -0.075 4.265 4.340 0.000 0.000 0.230 137 L C 1.654 178.567 176.870 0.070 0.000 1.162 137 L CA 0.596 55.500 54.840 0.106 0.000 0.834 137 L CB -0.059 42.047 42.059 0.078 0.000 0.947 137 L HN 0.135 nan 8.230 nan 0.000 0.452 138 V N -4.779 115.166 119.914 0.052 0.000 3.159 138 V HA 0.574 4.694 4.120 0.000 0.000 0.333 138 V C 1.036 177.134 176.094 0.007 0.000 1.424 138 V CA 0.135 62.449 62.300 0.022 0.000 1.125 138 V CB 0.053 31.881 31.823 0.009 0.000 1.075 138 V HN 0.328 nan 8.190 nan 0.000 0.482 139 G N 0.349 109.166 108.800 0.027 0.000 2.136 139 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 139 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 139 G C 0.104 174.985 174.900 -0.032 0.000 0.989 139 G CA 0.417 45.524 45.100 0.011 0.000 0.682 139 G HN 0.542 nan 8.290 nan 0.000 0.522 140 K N 0.283 120.646 120.400 -0.062 0.000 2.213 140 K HA 0.672 4.992 4.320 0.000 0.000 0.270 140 K C 0.418 176.890 176.600 -0.213 0.000 1.002 140 K CA -0.441 55.763 56.287 -0.138 0.000 0.868 140 K CB 0.937 33.361 32.500 -0.127 0.000 1.093 140 K HN 0.304 nan 8.250 nan 0.000 0.454 141 L N 3.622 124.710 121.223 -0.226 0.000 2.322 141 L HA 0.396 4.736 4.340 0.000 0.000 0.269 141 L C 1.434 178.188 176.870 -0.193 0.000 1.012 141 L CA -0.862 53.808 54.840 -0.283 0.000 0.815 141 L CB 0.624 42.534 42.059 -0.249 0.000 1.295 141 L HN 0.601 nan 8.230 nan 0.000 0.438 142 F N 0.465 120.328 119.950 -0.145 0.000 2.293 142 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 142 F C 2.041 177.924 175.800 0.138 0.000 1.086 142 F CA 0.869 58.920 58.000 0.086 0.000 1.375 142 F CB -0.727 38.288 39.000 0.024 0.000 1.045 142 F HN 0.496 nan 8.300 nan 0.000 0.516 143 M N -0.462 118.994 119.600 -0.240 0.000 2.549 143 M HA -0.014 4.466 4.480 0.000 0.000 0.260 143 M C 0.659 176.925 176.300 -0.056 0.000 1.076 143 M CA 1.542 56.776 55.300 -0.110 0.000 1.090 143 M CB -0.807 31.618 32.600 -0.292 0.000 1.418 143 M HN -0.064 nan 8.290 nan 0.000 0.486 144 D N 0.640 120.950 120.400 -0.149 0.000 2.264 144 D HA -0.089 4.551 4.640 0.000 0.000 0.208 144 D C 1.355 177.492 176.300 -0.271 0.000 0.966 144 D CA 1.279 55.128 54.000 -0.250 0.000 0.864 144 D CB -0.351 40.215 40.800 -0.390 0.000 0.933 144 D HN 0.542 nan 8.370 nan 0.000 0.499 145 Y N 0.363 120.674 120.300 0.018 0.000 2.583 145 Y HA 0.124 4.674 4.550 -0.000 0.000 0.293 145 Y C 1.187 177.108 175.900 0.035 0.000 1.157 145 Y CA 0.199 58.318 58.100 0.031 0.000 1.315 145 Y CB -0.048 38.443 38.460 0.052 0.000 1.021 145 Y HN -0.120 nan 8.280 nan 0.000 0.536 146 L N -0.862 120.447 121.223 0.144 0.000 2.365 146 L HA 0.375 4.715 4.340 0.000 0.000 0.267 146 L C 0.731 177.634 176.870 0.054 0.000 1.033 146 L CA -1.273 53.633 54.840 0.110 0.000 0.802 146 L CB 0.883 43.014 42.059 0.120 0.000 1.267 146 L HN -0.081 nan 8.230 nan 0.000 0.457 147 S N -0.335 115.392 115.700 0.047 0.000 2.573 147 S HA 0.101 4.571 4.470 0.000 0.000 0.277 147 S C -1.928 172.681 174.600 0.015 0.000 1.346 147 S CA -0.857 57.359 58.200 0.027 0.000 1.034 147 S CB 0.717 63.933 63.200 0.026 0.000 0.879 147 S HN 0.410 nan 8.310 nan 0.000 0.528 148 P HA -0.148 nan 4.420 nan 0.000 0.216 148 P C 1.653 178.953 177.300 0.000 0.000 1.154 148 P CA 0.646 63.744 63.100 -0.003 0.000 0.865 148 P CB 0.004 31.701 31.700 -0.005 0.000 0.789 149 L N -0.548 120.679 121.223 0.006 0.000 2.017 149 L HA -0.145 4.195 4.340 0.000 0.000 0.208 149 L C 2.141 179.019 176.870 0.013 0.000 1.073 149 L CA 2.091 56.936 54.840 0.009 0.000 0.745 149 L CB -1.498 40.568 42.059 0.011 0.000 0.894 149 L HN -0.117 nan 8.230 nan 0.000 0.432 150 K N -0.228 120.185 120.400 0.021 0.000 2.147 150 K HA -0.162 4.158 4.320 0.000 0.000 0.205 150 K C 2.137 178.752 176.600 0.025 0.000 1.049 150 K CA 1.232 57.538 56.287 0.032 0.000 0.936 150 K CB -0.020 32.509 32.500 0.049 0.000 0.722 150 K HN 0.423 nan 8.250 nan 0.000 0.446 151 Q N -0.590 119.216 119.800 0.011 0.000 2.046 151 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 151 Q C 2.098 178.091 176.000 -0.013 0.000 0.975 151 Q CA 1.239 57.036 55.803 -0.010 0.000 0.836 151 Q CB -0.109 28.615 28.738 -0.023 0.000 0.896 151 Q HN 0.218 nan 8.270 nan 0.000 0.428 152 Q N 0.946 120.741 119.800 -0.007 0.000 1.998 152 Q HA -0.218 4.122 4.340 0.000 0.000 0.209 152 Q C 1.956 177.955 176.000 -0.001 0.000 1.002 152 Q CA 1.919 57.719 55.803 -0.005 0.000 0.858 152 Q CB -0.256 28.481 28.738 -0.001 0.000 0.932 152 Q HN 0.199 nan 8.270 nan 0.000 0.416 153 R N -0.303 120.201 120.500 0.006 0.000 2.120 153 R HA -0.102 4.238 4.340 0.000 0.000 0.234 153 R C 2.166 178.473 176.300 0.012 0.000 1.123 153 R CA 1.201 57.308 56.100 0.011 0.000 0.975 153 R CB -0.281 30.029 30.300 0.017 0.000 0.866 153 R HN 0.339 nan 8.270 nan 0.000 0.446 154 I N 0.284 120.860 120.570 0.009 0.000 2.179 154 I HA -0.289 3.881 4.170 0.000 0.000 0.242 154 I C 2.610 178.720 176.117 -0.011 0.000 1.088 154 I CA 1.395 62.697 61.300 0.003 0.000 1.357 154 I CB -0.319 37.672 38.000 -0.015 0.000 1.051 154 I HN 0.193 nan 8.210 nan 0.000 0.409 155 R N 1.265 121.754 120.500 -0.018 0.000 2.096 155 R HA -0.199 4.141 4.340 0.000 0.000 0.235 155 R C 2.162 178.460 176.300 -0.003 0.000 1.127 155 R CA 1.651 57.741 56.100 -0.018 0.000 0.968 155 R CB -0.264 30.024 30.300 -0.020 0.000 0.861 155 R HN 0.434 nan 8.270 nan 0.000 0.440 156 Q N -0.044 119.757 119.800 0.001 0.000 2.049 156 Q HA -0.081 4.259 4.340 0.000 0.000 0.198 156 Q C 2.040 178.047 176.000 0.012 0.000 0.971 156 Q CA 1.602 57.409 55.803 0.007 0.000 0.833 156 Q CB -0.049 28.693 28.738 0.007 0.000 0.896 156 Q HN 0.298 nan 8.270 nan 0.000 0.434 157 K N 0.280 120.687 120.400 0.013 0.000 2.103 157 K HA -0.145 4.175 4.320 0.000 0.000 0.207 157 K C 2.051 178.662 176.600 0.018 0.000 1.048 157 K CA 1.371 57.668 56.287 0.017 0.000 0.930 157 K CB -0.094 32.418 32.500 0.020 0.000 0.716 157 K HN 0.007 nan 8.250 nan 0.000 0.444 158 V N 1.464 121.387 119.914 0.014 0.000 2.323 158 V HA -0.202 3.918 4.120 0.000 0.000 0.244 158 V C 1.973 178.092 176.094 0.041 0.000 1.041 158 V CA 1.652 63.964 62.300 0.020 0.000 1.025 158 V CB -0.374 31.452 31.823 0.006 0.000 0.656 158 V HN 0.314 nan 8.190 nan 0.000 0.451 159 E N 0.117 120.337 120.200 0.032 0.000 2.118 159 E HA -0.261 4.089 4.350 0.000 0.000 0.195 159 E C 2.306 178.925 176.600 0.032 0.000 0.992 159 E CA 1.159 57.579 56.400 0.033 0.000 0.804 159 E CB -0.186 29.526 29.700 0.020 0.000 0.741 159 E HN 0.414 nan 8.360 nan 0.000 0.458 160 K N 1.190 121.606 120.400 0.026 0.000 2.057 160 K HA -0.167 4.153 4.320 0.000 0.000 0.207 160 K C 2.150 178.768 176.600 0.031 0.000 1.049 160 K CA 0.772 57.073 56.287 0.024 0.000 0.931 160 K CB -0.202 32.310 32.500 0.020 0.000 0.714 160 K HN 0.106 nan 8.250 nan 0.000 0.440 161 L N 1.611 122.856 121.223 0.037 0.000 2.362 161 L HA -0.105 4.235 4.340 0.000 0.000 0.219 161 L C 0.955 177.864 176.870 0.064 0.000 1.134 161 L CA 1.748 56.615 54.840 0.045 0.000 0.807 161 L CB -0.180 41.903 42.059 0.040 0.000 0.927 161 L HN 0.122 nan 8.230 nan 0.000 0.447 162 D N -1.669 118.774 120.400 0.072 0.000 2.379 162 D HA -0.016 4.624 4.640 0.000 0.000 0.218 162 D C 2.059 178.383 176.300 0.039 0.000 1.006 162 D CA 0.112 54.157 54.000 0.075 0.000 0.893 162 D CB -0.015 40.845 40.800 0.100 0.000 1.019 162 D HN -0.010 nan 8.370 nan 0.000 0.503 163 R N 0.637 121.156 120.500 0.032 0.000 2.228 163 R HA -0.170 4.170 4.340 0.000 0.000 0.264 163 R C 1.493 177.805 176.300 0.019 0.000 1.179 163 R CA 1.150 57.263 56.100 0.021 0.000 0.998 163 R CB -0.392 29.919 30.300 0.020 0.000 0.885 163 R HN 0.180 nan 8.270 nan 0.000 0.466 164 L N -0.966 120.272 121.223 0.025 0.000 2.316 164 L HA 0.200 4.540 4.340 0.000 0.000 0.207 164 L C 1.983 178.867 176.870 0.023 0.000 1.070 164 L CA 1.053 55.907 54.840 0.023 0.000 0.820 164 L CB -1.374 40.700 42.059 0.025 0.000 0.992 164 L HN 0.059 nan 8.230 nan 0.000 0.466 165 K N 1.339 121.758 120.400 0.032 0.000 1.975 165 K HA -0.089 4.231 4.320 0.000 0.000 0.225 165 K C 0.921 177.529 176.600 0.013 0.000 1.050 165 K CA 1.529 57.834 56.287 0.031 0.000 0.992 165 K CB -0.348 32.177 32.500 0.042 0.000 0.738 165 K HN 0.250 nan 8.250 nan 0.000 0.446 166 A N 1.538 124.360 122.820 0.002 0.000 2.526 166 A HA -0.041 4.279 4.320 0.000 0.000 0.267 166 A C 0.905 178.491 177.584 0.004 0.000 1.095 166 A CA 0.249 52.285 52.037 -0.003 0.000 0.775 166 A CB 0.181 19.175 19.000 -0.009 0.000 1.036 166 A HN 0.483 nan 8.150 nan 0.000 0.510 167 R N 2.492 122.995 120.500 0.005 0.000 2.342 167 R HA 0.543 4.883 4.340 0.000 0.000 0.179 167 R C 0.425 176.728 176.300 0.006 0.000 0.989 167 R CA 1.325 57.430 56.100 0.008 0.000 1.125 167 R CB -0.226 30.081 30.300 0.011 0.000 1.211 167 R HN 1.958 nan 8.270 nan 0.000 0.568 168 A N 0.000 122.823 122.820 0.005 0.000 2.254 168 A HA 0.000 4.320 4.320 0.000 0.000 0.244 168 A CA 0.000 52.039 52.037 0.004 0.000 0.836 168 A CB 0.000 19.002 19.000 0.004 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486