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 3a88_1_A DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.101 176.117 -0.027 0.000 1.063 19 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 19 I CB 0.000 37.958 38.000 -0.071 0.000 1.214 20 V N 4.082 123.995 119.914 -0.001 0.000 2.427 20 V HA 0.685 4.856 4.120 0.086 0.000 0.286 20 V C 1.138 177.237 176.094 0.009 0.000 1.034 20 V CA 0.543 62.841 62.300 -0.004 0.000 0.893 20 V CB 1.306 33.132 31.823 0.005 0.000 0.982 20 V HN 1.145 nan 8.190 nan 0.000 0.452 21 G N 3.525 112.325 108.800 -0.000 0.000 2.160 21 G HA2 -0.146 3.866 3.960 0.086 0.000 0.251 21 G HA3 -0.146 3.866 3.960 0.086 0.000 0.251 21 G C 0.463 175.379 174.900 0.028 0.000 1.008 21 G CA 0.270 45.371 45.100 0.002 0.000 0.724 21 G HN 1.288 nan 8.290 nan 0.000 0.514 22 G N -0.705 108.114 108.800 0.030 0.000 2.782 22 G HA2 0.880 4.891 3.960 0.086 0.000 0.201 22 G HA3 0.880 4.891 3.960 0.086 0.000 0.201 22 G C -0.329 174.648 174.900 0.129 0.000 1.374 22 G CA -0.417 44.721 45.100 0.062 0.000 1.039 22 G HN 1.351 nan 8.290 nan 0.000 0.576 23 Y N -3.201 117.079 120.300 -0.033 0.000 2.588 23 Y HA 0.663 5.266 4.550 0.089 0.000 0.343 23 Y C -0.227 175.646 175.900 -0.046 0.000 1.065 23 Y CA -1.305 56.775 58.100 -0.034 0.000 1.038 23 Y CB 0.737 39.180 38.460 -0.028 0.000 1.297 23 Y HN 0.404 nan 8.280 nan 0.000 0.467 24 T N 1.801 116.382 114.554 0.046 0.000 2.784 24 T HA 0.047 4.448 4.350 0.086 0.000 0.291 24 T C 0.821 175.508 174.700 -0.023 0.000 0.942 24 T CA -0.159 61.920 62.100 -0.036 0.000 1.161 24 T CB 0.222 69.104 68.868 0.024 0.000 0.885 24 T HN 0.915 nan 8.240 nan 0.000 0.534 25 c N 2.819 121.304 118.600 -0.191 0.000 2.429 25 c HA 0.306 4.927 4.570 0.086 0.000 0.277 25 c C 1.710 175.802 174.090 0.002 0.000 1.262 25 c CA 0.513 56.752 56.329 -0.150 0.000 1.733 25 c CB -1.641 40.724 42.510 -0.240 0.000 2.010 25 c HN 1.254 nan 8.230 nan 0.000 0.483 26 G N -0.606 108.185 108.800 -0.016 0.000 2.911 26 G HA2 0.385 4.396 3.960 0.086 0.000 0.686 26 G HA3 0.385 4.396 3.960 0.086 0.000 0.686 26 G C -0.432 174.462 174.900 -0.011 0.000 1.136 26 G CA -0.483 44.621 45.100 0.007 0.000 0.764 26 G HN 1.079 nan 8.290 nan 0.000 0.626 27 A N 1.614 124.439 122.820 0.008 0.000 2.561 27 A HA 0.510 4.881 4.320 0.086 0.000 0.251 27 A C 1.389 178.975 177.584 0.004 0.000 1.062 27 A CA 1.271 53.317 52.037 0.016 0.000 0.761 27 A CB -0.573 18.444 19.000 0.029 0.000 0.986 27 A HN 2.217 nan 8.150 nan 0.000 0.510 28 N N 0.328 119.027 118.700 -0.002 0.000 2.741 28 N HA -0.236 4.556 4.740 0.086 0.000 0.251 28 N C 0.771 176.258 175.510 -0.039 0.000 1.112 28 N CA 1.284 54.325 53.050 -0.015 0.000 0.750 28 N CB -1.665 36.825 38.487 0.005 0.000 1.119 28 N HN 0.971 nan 8.380 nan 0.000 0.561 29 T N -4.172 110.349 114.554 -0.054 0.000 3.113 29 T HA 0.184 4.586 4.350 0.086 0.000 0.256 29 T C 0.572 175.209 174.700 -0.106 0.000 1.131 29 T CA 0.483 62.553 62.100 -0.049 0.000 1.074 29 T CB 0.403 69.259 68.868 -0.020 0.000 0.944 29 T HN 0.065 nan 8.240 nan 0.000 0.516 30 V N 3.532 123.321 119.914 -0.209 0.000 2.271 30 V HA 0.310 4.481 4.120 0.086 0.000 0.259 30 V C -1.711 174.058 176.094 -0.542 0.000 1.030 30 V CA -1.605 60.418 62.300 -0.461 0.000 0.957 30 V CB 1.119 32.642 31.823 -0.500 0.000 1.186 30 V HN 0.193 nan 8.190 nan 0.000 0.471 31 P HA -0.100 nan 4.420 nan 0.000 0.233 31 P C 0.965 178.225 177.300 -0.066 0.000 1.167 31 P CA 0.939 63.962 63.100 -0.127 0.000 0.770 31 P CB 0.067 31.766 31.700 -0.002 0.000 0.837 32 Y N -1.300 119.026 120.300 0.043 0.000 2.482 32 Y HA 0.363 4.965 4.550 0.087 0.000 0.270 32 Y C 1.160 177.099 175.900 0.065 0.000 1.152 32 Y CA -1.042 57.089 58.100 0.052 0.000 1.292 32 Y CB -1.325 37.161 38.460 0.044 0.000 1.070 32 Y HN -0.159 nan 8.280 nan 0.000 0.528 33 Q N 2.895 122.570 119.800 -0.210 0.000 2.286 33 Q HA 0.364 4.755 4.340 0.086 0.000 0.267 33 Q C -0.422 175.668 176.000 0.149 0.000 1.028 33 Q CA -0.382 55.402 55.803 -0.031 0.000 0.901 33 Q CB 1.036 29.646 28.738 -0.213 0.000 1.183 33 Q HN 0.370 nan 8.270 nan 0.000 0.392 34 V N 1.440 121.482 119.914 0.214 0.000 2.769 34 V HA 0.805 4.977 4.120 0.086 0.000 0.312 34 V C -0.596 175.676 176.094 0.297 0.000 1.058 34 V CA -0.669 61.761 62.300 0.218 0.000 0.952 34 V CB 2.031 33.928 31.823 0.122 0.000 1.019 34 V HN 0.736 nan 8.190 nan 0.000 0.445 35 S N 3.858 119.640 115.700 0.137 0.000 2.437 35 S HA 0.673 5.195 4.470 0.086 0.000 0.305 35 S C -0.612 173.890 174.600 -0.163 0.000 1.109 35 S CA -0.755 57.449 58.200 0.006 0.000 1.099 35 S CB 0.425 63.416 63.200 -0.348 0.000 1.004 35 S HN 0.782 nan 8.310 nan 0.000 0.475 36 L N 5.290 126.293 121.223 -0.366 0.000 2.276 36 L HA 0.494 4.886 4.340 0.086 0.000 0.286 36 L C 0.485 176.948 176.870 -0.677 0.000 1.061 36 L CA -0.599 53.895 54.840 -0.577 0.000 0.807 36 L CB 0.748 42.276 42.059 -0.885 0.000 1.177 36 L HN 0.623 nan 8.230 nan 0.000 0.429 37 N N 1.667 120.179 118.700 -0.314 0.000 2.354 37 N HA 0.260 5.052 4.740 0.086 0.000 0.287 37 N C -0.561 174.869 175.510 -0.133 0.000 1.016 37 N CA -0.259 52.654 53.050 -0.230 0.000 0.871 37 N CB 2.113 40.407 38.487 -0.322 0.000 1.299 37 N HN 0.598 nan 8.380 nan 0.000 0.482 38 S N 1.427 116.941 115.700 -0.310 0.000 2.558 38 S HA 0.425 4.947 4.470 0.086 0.000 0.238 38 S C 0.901 175.101 174.600 -0.667 0.000 1.183 38 S CA 0.118 58.034 58.200 -0.473 0.000 1.185 38 S CB -0.061 62.789 63.200 -0.585 0.000 1.003 38 S HN 0.908 nan 8.310 nan 0.000 0.478 39 G N 0.681 109.211 108.800 -0.449 0.000 2.213 39 G HA2 -0.154 3.857 3.960 0.086 0.000 0.226 39 G HA3 -0.154 3.857 3.960 0.086 0.000 0.226 39 G C -0.215 174.632 174.900 -0.088 0.000 0.992 39 G CA 0.251 45.214 45.100 -0.227 0.000 0.632 39 G HN 1.404 nan 8.290 nan 0.000 0.511 40 Y N -2.453 117.823 120.300 -0.040 0.000 2.620 40 Y HA 0.673 5.276 4.550 0.088 0.000 0.331 40 Y C -0.334 175.572 175.900 0.010 0.000 1.173 40 Y CA -1.417 56.664 58.100 -0.031 0.000 1.076 40 Y CB 0.061 38.505 38.460 -0.026 0.000 1.336 40 Y HN 0.440 nan 8.280 nan 0.000 0.459 41 H N 2.551 121.629 119.070 0.014 0.000 3.034 41 H HA 0.241 4.844 4.556 0.077 0.000 0.324 41 H C -0.016 175.420 175.328 0.181 0.000 1.015 41 H CA 0.781 56.785 56.048 -0.074 0.000 1.429 41 H CB 0.503 30.153 29.762 -0.186 0.000 1.429 41 H HN 0.684 nan 8.280 nan 0.000 0.585 42 F N 0.993 120.592 119.950 -0.586 0.000 2.880 42 F HA 0.430 5.018 4.527 0.101 0.000 0.346 42 F C -0.624 174.946 175.800 -0.384 0.000 1.054 42 F CA -0.729 57.081 58.000 -0.317 0.000 1.151 42 F CB 0.027 39.005 39.000 -0.035 0.000 1.066 42 F HN 0.482 nan 8.300 nan 0.000 0.566 43 c N 0.779 118.675 118.600 -1.175 0.000 3.307 43 c HA 0.740 5.361 4.570 0.086 0.000 0.333 43 c C 0.689 174.582 174.090 -0.328 0.000 1.291 43 c CA -0.602 55.389 56.329 -0.564 0.000 1.273 43 c CB 1.109 43.330 42.510 -0.483 0.000 1.580 43 c HN 0.713 nan 8.230 nan 0.000 0.481 44 G N 0.233 109.056 108.800 0.038 0.000 2.557 44 G HA2 0.757 4.769 3.960 0.086 0.000 0.292 44 G HA3 0.757 4.769 3.960 0.086 0.000 0.292 44 G C -0.137 174.795 174.900 0.053 0.000 1.237 44 G CA 0.324 45.525 45.100 0.168 0.000 0.978 44 G HN 1.437 nan 8.290 nan 0.000 0.498 45 G N -1.883 106.984 108.800 0.110 0.000 2.559 45 G HA2 0.522 4.533 3.960 0.086 0.000 0.291 45 G HA3 0.522 4.533 3.960 0.086 0.000 0.291 45 G C -1.341 173.650 174.900 0.152 0.000 1.424 45 G CA -0.344 44.813 45.100 0.095 0.000 0.786 45 G HN 0.865 nan 8.290 nan 0.000 0.485 46 S N -0.436 115.358 115.700 0.156 0.000 2.561 46 S HA 0.498 5.020 4.470 0.086 0.000 0.303 46 S C -0.714 173.992 174.600 0.176 0.000 1.110 46 S CA -0.505 57.819 58.200 0.207 0.000 1.034 46 S CB 1.697 65.000 63.200 0.172 0.000 1.010 46 S HN 0.730 nan 8.310 nan 0.000 0.482 47 L N 4.871 126.214 121.223 0.201 0.000 2.361 47 L HA 0.410 4.801 4.340 0.086 0.000 0.278 47 L C 0.596 177.553 176.870 0.146 0.000 1.113 47 L CA 0.331 55.271 54.840 0.166 0.000 0.849 47 L CB 0.084 42.239 42.059 0.161 0.000 1.155 47 L HN 0.820 nan 8.230 nan 0.000 0.452 48 I N 0.877 121.530 120.570 0.137 0.000 4.187 48 I HA 0.436 4.657 4.170 0.086 0.000 0.326 48 I C -0.045 176.131 176.117 0.098 0.000 1.302 48 I CA -0.182 61.176 61.300 0.097 0.000 1.196 48 I CB 0.044 38.088 38.000 0.073 0.000 1.095 48 I HN 0.671 nan 8.210 nan 0.000 0.411 49 N N -0.022 118.763 118.700 0.142 0.000 3.308 49 N HA 0.108 4.899 4.740 0.086 0.000 0.276 49 N C 0.483 176.073 175.510 0.133 0.000 1.533 49 N CA -0.037 53.091 53.050 0.130 0.000 0.878 49 N CB 0.506 39.074 38.487 0.134 0.000 1.566 49 N HN -0.093 nan 8.380 nan 0.000 0.546 50 S N -1.394 114.370 115.700 0.106 0.000 2.440 50 S HA -0.171 4.350 4.470 0.086 0.000 0.238 50 S C 0.690 175.318 174.600 0.048 0.000 1.010 50 S CA 1.246 59.489 58.200 0.071 0.000 0.972 50 S CB -0.531 62.701 63.200 0.053 0.000 0.774 50 S HN 0.631 nan 8.310 nan 0.000 0.501 51 Q N -1.371 118.472 119.800 0.072 0.000 2.189 51 Q HA 0.290 4.681 4.340 0.086 0.000 0.223 51 Q C -1.112 174.717 176.000 -0.285 0.000 0.828 51 Q CA -0.204 55.538 55.803 -0.102 0.000 0.967 51 Q CB 0.611 29.261 28.738 -0.147 0.000 1.139 51 Q HN 0.622 nan 8.270 nan 0.000 0.497 52 W N 0.387 121.690 121.300 0.005 0.000 2.915 52 W HA 0.545 5.251 4.660 0.076 0.000 0.337 52 W C -0.911 175.617 176.519 0.016 0.000 1.102 52 W CA -0.638 56.707 57.345 0.000 0.000 1.224 52 W CB 1.534 30.980 29.460 -0.022 0.000 1.416 52 W HN -0.356 nan 8.180 nan 0.000 0.503 53 V N 3.300 123.373 119.914 0.266 0.000 2.604 53 V HA 0.540 4.712 4.120 0.086 0.000 0.305 53 V C -0.590 175.622 176.094 0.198 0.000 1.043 53 V CA -1.126 61.285 62.300 0.185 0.000 0.888 53 V CB 1.821 33.709 31.823 0.108 0.000 0.995 53 V HN 0.281 nan 8.190 nan 0.000 0.429 54 V N 3.448 123.456 119.914 0.156 0.000 2.427 54 V HA 0.708 4.879 4.120 0.086 0.000 0.286 54 V C 0.206 176.365 176.094 0.108 0.000 1.034 54 V CA 0.199 62.583 62.300 0.140 0.000 0.893 54 V CB 1.607 33.505 31.823 0.125 0.000 0.982 54 V HN 0.968 nan 8.190 nan 0.000 0.452 55 S N 2.893 118.645 115.700 0.087 0.000 2.840 55 S HA 0.875 5.396 4.470 0.086 0.000 0.307 55 S C -0.478 174.115 174.600 -0.012 0.000 1.180 55 S CA 0.038 58.258 58.200 0.033 0.000 0.846 55 S CB 1.748 64.953 63.200 0.008 0.000 1.233 55 S HN 1.083 nan 8.310 nan 0.000 0.548 56 A N 0.675 123.438 122.820 -0.095 0.000 2.327 56 A HA 0.712 5.083 4.320 0.086 0.000 0.283 56 A C 1.239 178.677 177.584 -0.244 0.000 1.127 56 A CA 0.192 52.121 52.037 -0.180 0.000 0.810 56 A CB 0.229 19.040 19.000 -0.315 0.000 1.066 56 A HN 1.323 nan 8.150 nan 0.000 0.492 57 A N 1.225 123.838 122.820 -0.345 0.000 1.978 57 A HA -0.191 4.180 4.320 0.086 0.000 0.220 57 A C 1.770 179.105 177.584 -0.414 0.000 1.170 57 A CA 1.864 53.566 52.037 -0.559 0.000 0.636 57 A CB -1.045 17.138 19.000 -1.361 0.000 0.810 57 A HN 1.105 nan 8.150 nan 0.000 0.448 58 H N -2.080 116.841 119.070 -0.248 0.000 2.561 58 H HA -0.027 4.583 4.556 0.089 0.000 0.278 58 H C 1.349 176.744 175.328 0.113 0.000 1.014 58 H CA 1.239 57.317 56.048 0.050 0.000 1.211 58 H CB -0.624 29.229 29.762 0.152 0.000 1.365 58 H HN 0.416 nan 8.280 nan 0.000 0.594 59 c N 1.011 119.492 118.600 -0.198 0.000 2.626 59 c HA 0.055 4.676 4.570 0.086 0.000 0.266 59 c C 0.875 175.059 174.090 0.155 0.000 1.317 59 c CA -0.681 55.664 56.329 0.026 0.000 1.716 59 c CB -2.133 40.351 42.510 -0.044 0.000 1.819 59 c HN 0.577 nan 8.230 nan 0.000 0.578 60 Y N 4.189 124.498 120.300 0.016 0.000 2.717 60 Y HA 0.315 4.915 4.550 0.085 0.000 0.330 60 Y C 0.435 176.334 175.900 -0.001 0.000 1.217 60 Y CA 0.477 58.593 58.100 0.025 0.000 1.506 60 Y CB -0.007 38.458 38.460 0.009 0.000 1.268 60 Y HN 0.511 nan 8.280 nan 0.000 0.561 61 K N 2.575 122.290 120.400 -1.142 0.000 2.615 61 K HA 0.591 4.962 4.320 0.086 0.000 0.291 61 K C -1.340 174.736 176.600 -0.874 0.000 1.017 61 K CA -0.697 54.899 56.287 -1.152 0.000 0.882 61 K CB 0.673 32.764 32.500 -0.683 0.000 1.522 61 K HN 0.573 nan 8.250 nan 0.000 0.412 62 S N -0.587 114.789 115.700 -0.540 0.000 2.652 62 S HA 0.587 5.109 4.470 0.086 0.000 0.270 62 S C 0.856 175.334 174.600 -0.204 0.000 1.243 62 S CA 0.041 58.091 58.200 -0.250 0.000 0.999 62 S CB 0.764 63.900 63.200 -0.108 0.000 0.973 62 S HN 1.705 nan 8.310 nan 0.000 0.544 63 G N 0.543 109.268 108.800 -0.125 0.000 2.272 63 G HA2 -0.203 3.809 3.960 0.086 0.000 0.280 63 G HA3 -0.203 3.809 3.960 0.086 0.000 0.280 63 G C -0.217 174.614 174.900 -0.114 0.000 1.067 63 G CA 0.026 45.058 45.100 -0.112 0.000 0.902 63 G HN 0.789 nan 8.290 nan 0.000 0.500 64 I N 0.043 120.567 120.570 -0.077 0.000 2.395 64 I HA 0.299 4.520 4.170 0.086 0.000 0.289 64 I C 0.681 176.765 176.117 -0.055 0.000 1.023 64 I CA -0.238 61.048 61.300 -0.024 0.000 1.350 64 I CB 1.542 39.561 38.000 0.031 0.000 1.409 64 I HN 0.301 nan 8.210 nan 0.000 0.507 65 Q N 5.691 125.442 119.800 -0.082 0.000 2.322 65 Q HA 0.434 4.825 4.340 0.086 0.000 0.265 65 Q C -1.455 174.471 176.000 -0.123 0.000 0.985 65 Q CA -0.710 55.028 55.803 -0.108 0.000 0.849 65 Q CB 2.035 30.678 28.738 -0.159 0.000 1.274 65 Q HN 0.477 nan 8.270 nan 0.000 0.449 66 V N 5.126 124.994 119.914 -0.077 0.000 2.461 66 V HA 0.354 4.525 4.120 0.086 0.000 0.275 66 V C -0.086 175.994 176.094 -0.023 0.000 1.047 66 V CA -0.209 62.055 62.300 -0.059 0.000 0.955 66 V CB 1.109 32.917 31.823 -0.024 0.000 0.988 66 V HN 0.720 nan 8.190 nan 0.000 0.471 67 R N 5.814 126.288 120.500 -0.043 0.000 2.288 67 R HA 0.620 5.011 4.340 0.086 0.000 0.326 67 R C -1.067 175.302 176.300 0.115 0.000 0.959 67 R CA -0.503 55.632 56.100 0.058 0.000 0.834 67 R CB 1.276 31.484 30.300 -0.153 0.000 1.157 67 R HN 0.582 nan 8.270 nan 0.000 0.470 68 L N 0.563 121.887 121.223 0.169 0.000 2.352 68 L HA 0.526 4.917 4.340 0.086 0.000 0.269 68 L C 1.258 178.203 176.870 0.125 0.000 1.034 68 L CA -0.616 54.302 54.840 0.129 0.000 0.806 68 L CB 1.506 43.622 42.059 0.095 0.000 1.244 68 L HN 0.908 nan 8.230 nan 0.000 0.447 69 G N 0.214 109.077 108.800 0.105 0.000 2.179 69 G HA2 -0.205 3.807 3.960 0.086 0.000 0.257 69 G HA3 -0.205 3.807 3.960 0.086 0.000 0.257 69 G C 0.141 175.108 174.900 0.112 0.000 1.010 69 G CA -0.161 44.987 45.100 0.081 0.000 0.736 69 G HN 0.588 nan 8.290 nan 0.000 0.513 70 E N -0.269 120.038 120.200 0.179 0.000 2.313 70 E HA 0.384 4.785 4.350 0.086 0.000 0.276 70 E C 0.754 177.546 176.600 0.320 0.000 1.031 70 E CA -0.012 56.514 56.400 0.210 0.000 0.857 70 E CB 1.654 31.416 29.700 0.103 0.000 1.040 70 E HN 0.355 nan 8.360 nan 0.000 0.408 71 D N 1.204 121.754 120.400 0.251 0.000 3.061 71 D HA -0.064 4.627 4.640 0.086 0.000 0.243 71 D C 0.011 176.517 176.300 0.343 0.000 1.572 71 D CA -0.094 54.079 54.000 0.288 0.000 1.269 71 D CB 0.230 41.114 40.800 0.140 0.000 1.023 71 D HN 0.231 nan 8.370 nan 0.000 0.280 72 N N 1.151 119.958 118.700 0.179 0.000 2.405 72 N HA 0.040 4.832 4.740 0.086 0.000 0.260 72 N C 1.138 176.658 175.510 0.016 0.000 1.152 72 N CA -0.006 53.118 53.050 0.124 0.000 0.948 72 N CB 0.492 39.027 38.487 0.080 0.000 1.111 72 N HN 0.426 nan 8.380 nan 0.000 0.485 73 I N 0.585 121.075 120.570 -0.134 0.000 3.176 73 I HA 0.015 4.237 4.170 0.086 0.000 0.275 73 I C 0.430 176.457 176.117 -0.150 0.000 1.298 73 I CA 0.758 61.873 61.300 -0.309 0.000 1.445 73 I CB -0.196 37.368 38.000 -0.727 0.000 1.075 73 I HN 0.328 nan 8.210 nan 0.000 0.482 74 N N 0.005 118.668 118.700 -0.063 0.000 2.205 74 N HA 0.279 5.070 4.740 0.086 0.000 0.201 74 N C -0.758 174.758 175.510 0.010 0.000 1.128 74 N CA -0.132 52.904 53.050 -0.022 0.000 0.867 74 N CB 1.320 39.803 38.487 -0.007 0.000 0.996 74 N HN 0.092 nan 8.380 nan 0.000 0.503 75 V N 1.324 121.251 119.914 0.023 0.000 2.686 75 V HA 0.268 4.440 4.120 0.086 0.000 0.306 75 V C -0.262 175.861 176.094 0.048 0.000 1.065 75 V CA -0.916 61.405 62.300 0.034 0.000 0.894 75 V CB 2.281 34.122 31.823 0.031 0.000 1.004 75 V HN -0.262 nan 8.190 nan 0.000 0.424 76 V N 4.308 124.250 119.914 0.047 0.000 2.415 76 V HA 0.214 4.385 4.120 0.086 0.000 0.267 76 V C 0.937 177.035 176.094 0.007 0.000 1.042 76 V CA 0.268 62.587 62.300 0.030 0.000 1.000 76 V CB 0.659 32.487 31.823 0.008 0.000 1.015 76 V HN 1.033 nan 8.190 nan 0.000 0.478 77 E N 3.346 123.549 120.200 0.005 0.000 2.473 77 E HA 0.300 4.702 4.350 0.086 0.000 0.204 77 E C 1.561 178.154 176.600 -0.011 0.000 0.994 77 E CA 0.631 57.035 56.400 0.006 0.000 0.945 77 E CB 0.928 30.642 29.700 0.024 0.000 0.990 77 E HN 1.015 nan 8.360 nan 0.000 0.493 78 G N 1.363 110.143 108.800 -0.034 0.000 2.296 78 G HA2 -0.164 3.848 3.960 0.086 0.000 0.188 78 G HA3 -0.164 3.848 3.960 0.086 0.000 0.188 78 G C 0.612 175.482 174.900 -0.051 0.000 1.000 78 G CA -0.214 44.859 45.100 -0.045 0.000 0.672 78 G HN 0.109 nan 8.290 nan 0.000 0.483 79 N N 0.809 119.485 118.700 -0.041 0.000 2.177 79 N HA 0.190 4.981 4.740 0.086 0.000 0.218 79 N C -0.021 175.460 175.510 -0.047 0.000 1.182 79 N CA 0.108 53.137 53.050 -0.034 0.000 0.882 79 N CB 0.806 39.290 38.487 -0.006 0.000 1.052 79 N HN 0.510 nan 8.380 nan 0.000 0.519 80 E N 1.222 121.363 120.200 -0.099 0.000 2.398 80 E HA 0.121 4.522 4.350 0.086 0.000 0.263 80 E C -0.136 176.339 176.600 -0.207 0.000 1.046 80 E CA 0.495 56.807 56.400 -0.145 0.000 0.908 80 E CB 0.717 30.217 29.700 -0.333 0.000 0.963 80 E HN 0.079 nan 8.360 nan 0.000 0.431 81 Q N 1.832 121.579 119.800 -0.088 0.000 2.310 81 Q HA 0.370 4.761 4.340 0.086 0.000 0.270 81 Q C -1.206 174.879 176.000 0.141 0.000 1.025 81 Q CA -0.650 55.114 55.803 -0.066 0.000 0.772 81 Q CB 1.216 29.951 28.738 -0.005 0.000 1.253 81 Q HN 0.364 nan 8.270 nan 0.000 0.450 82 F N 3.390 123.321 119.950 -0.031 0.000 2.385 82 F HA 0.534 5.096 4.527 0.057 0.000 0.360 82 F C 0.052 175.828 175.800 -0.041 0.000 1.122 82 F CA -1.248 56.727 58.000 -0.041 0.000 1.090 82 F CB 0.585 39.558 39.000 -0.045 0.000 1.150 82 F HN 0.334 nan 8.300 nan 0.000 0.472 83 I N 2.136 122.787 120.570 0.135 0.000 2.512 83 I HA 0.225 4.447 4.170 0.086 0.000 0.287 83 I C -0.135 175.982 176.117 0.001 0.000 1.069 83 I CA -0.584 60.744 61.300 0.046 0.000 1.056 83 I CB 2.034 40.043 38.000 0.015 0.000 1.229 83 I HN 0.334 nan 8.210 nan 0.000 0.429 84 S N 3.830 119.522 115.700 -0.014 0.000 2.568 84 S HA 0.370 4.891 4.470 0.086 0.000 0.282 84 S C 0.431 174.997 174.600 -0.058 0.000 1.338 84 S CA -0.610 57.566 58.200 -0.039 0.000 1.045 84 S CB 1.030 64.208 63.200 -0.036 0.000 0.873 84 S HN 0.689 nan 8.310 nan 0.000 0.516 85 A N 2.115 124.897 122.820 -0.062 0.000 2.440 85 A HA 0.387 4.759 4.320 0.086 0.000 0.251 85 A C 1.263 178.800 177.584 -0.079 0.000 1.089 85 A CA -0.222 51.768 52.037 -0.078 0.000 0.779 85 A CB 0.118 19.087 19.000 -0.052 0.000 1.022 85 A HN 0.914 nan 8.150 nan 0.000 0.492 86 S N 1.257 116.888 115.700 -0.115 0.000 2.470 86 S HA 0.179 4.701 4.470 0.086 0.000 0.222 86 S C 0.469 175.028 174.600 -0.068 0.000 1.024 86 S CA 0.643 58.787 58.200 -0.093 0.000 0.931 86 S CB -0.309 62.820 63.200 -0.117 0.000 0.791 86 S HN 0.986 nan 8.310 nan 0.000 0.513 87 K N -0.263 120.086 120.400 -0.085 0.000 2.587 87 K HA 0.645 5.016 4.320 0.086 0.000 0.276 87 K C -1.701 174.918 176.600 0.031 0.000 0.956 87 K CA -0.623 55.658 56.287 -0.011 0.000 0.857 87 K CB 1.469 33.974 32.500 0.007 0.000 1.431 87 K HN -0.078 nan 8.250 nan 0.000 0.420 88 S N 1.630 117.403 115.700 0.121 0.000 2.513 88 S HA 0.618 5.139 4.470 0.086 0.000 0.299 88 S C -0.810 173.908 174.600 0.198 0.000 1.087 88 S CA -0.818 57.496 58.200 0.190 0.000 1.012 88 S CB 0.691 64.059 63.200 0.280 0.000 1.044 88 S HN 0.509 nan 8.310 nan 0.000 0.485 89 I N 2.620 123.332 120.570 0.238 0.000 2.476 89 I HA 0.297 4.518 4.170 0.086 0.000 0.281 89 I C -0.644 175.639 176.117 0.277 0.000 1.040 89 I CA -0.704 60.739 61.300 0.238 0.000 1.094 89 I CB 1.553 39.711 38.000 0.263 0.000 1.219 89 I HN 0.252 nan 8.210 nan 0.000 0.450 90 V N 5.135 125.137 119.914 0.146 0.000 2.686 90 V HA 0.048 4.219 4.120 0.086 0.000 0.295 90 V C 0.810 176.979 176.094 0.125 0.000 1.055 90 V CA -0.302 62.051 62.300 0.088 0.000 1.050 90 V CB 0.779 32.570 31.823 -0.053 0.000 0.984 90 V HN 0.612 nan 8.190 nan 0.000 0.482 91 H N 7.809 126.814 119.070 -0.108 0.000 3.064 91 H HA -0.006 4.601 4.556 0.084 0.000 0.329 91 H C -1.399 173.823 175.328 -0.177 0.000 1.020 91 H CA -0.790 54.995 56.048 -0.438 0.000 1.402 91 H CB 1.476 30.844 29.762 -0.657 0.000 1.379 91 H HN 0.423 nan 8.280 nan 0.000 0.594 92 P HA -0.098 nan 4.420 nan 0.000 0.219 92 P C 0.662 177.964 177.300 0.003 0.000 1.146 92 P CA 1.025 64.013 63.100 -0.186 0.000 0.808 92 P CB 0.389 31.945 31.700 -0.239 0.000 0.779 93 S N -2.079 113.752 115.700 0.219 0.000 2.575 93 S HA 0.094 4.615 4.470 0.086 0.000 0.237 93 S C 0.195 174.900 174.600 0.175 0.000 0.975 93 S CA -0.604 57.717 58.200 0.202 0.000 0.960 93 S CB -0.769 62.553 63.200 0.204 0.000 0.822 93 S HN 0.087 nan 8.310 nan 0.000 0.472 94 Y N 4.095 124.434 120.300 0.065 0.000 2.721 94 Y HA 0.190 4.794 4.550 0.090 0.000 0.329 94 Y C 0.159 176.050 175.900 -0.015 0.000 1.211 94 Y CA -0.446 57.650 58.100 -0.007 0.000 1.512 94 Y CB 0.131 38.587 38.460 -0.006 0.000 1.249 94 Y HN 0.082 nan 8.280 nan 0.000 0.549 95 N N 3.774 122.135 118.700 -0.565 0.000 2.479 95 N HA 0.072 4.863 4.740 0.086 0.000 0.261 95 N C 0.244 175.209 175.510 -0.908 0.000 0.979 95 N CA 0.282 52.974 53.050 -0.596 0.000 0.930 95 N CB 1.387 39.705 38.487 -0.282 0.000 1.172 95 N HN 0.764 nan 8.380 nan 0.000 0.499 96 S N 2.802 117.951 115.700 -0.919 0.000 2.481 96 S HA -0.044 4.477 4.470 0.086 0.000 0.231 96 S C 1.115 175.533 174.600 -0.303 0.000 0.996 96 S CA 0.640 58.472 58.200 -0.615 0.000 0.942 96 S CB -0.186 62.857 63.200 -0.262 0.000 0.768 96 S HN 0.647 nan 8.310 nan 0.000 0.520 97 N N 1.458 119.987 118.700 -0.285 0.000 2.173 97 N HA -0.041 4.750 4.740 0.086 0.000 0.184 97 N C 1.803 177.153 175.510 -0.266 0.000 1.025 97 N CA 1.575 54.492 53.050 -0.223 0.000 0.852 97 N CB -0.200 38.182 38.487 -0.175 0.000 0.998 97 N HN 0.706 nan 8.380 nan 0.000 0.427 98 T N -1.443 112.948 114.554 -0.272 0.000 3.037 98 T HA 0.236 4.637 4.350 0.086 0.000 0.251 98 T C 0.950 175.447 174.700 -0.338 0.000 1.079 98 T CA -0.081 61.846 62.100 -0.289 0.000 1.067 98 T CB -0.045 68.710 68.868 -0.188 0.000 0.948 98 T HN 0.174 nan 8.240 nan 0.000 0.496 99 L N -0.140 120.922 121.223 -0.267 0.000 4.496 99 L HA -0.174 4.217 4.340 0.086 0.000 0.419 99 L C 0.163 177.068 176.870 0.057 0.000 1.139 99 L CA 0.137 54.931 54.840 -0.077 0.000 0.975 99 L CB -2.483 39.464 42.059 -0.188 0.000 2.099 99 L HN 0.370 nan 8.230 nan 0.000 0.818 100 N N 2.205 120.895 118.700 -0.017 0.000 2.492 100 N HA 0.085 4.877 4.740 0.086 0.000 0.262 100 N C 0.721 176.286 175.510 0.092 0.000 1.202 100 N CA 0.725 53.801 53.050 0.044 0.000 0.926 100 N CB 0.256 38.742 38.487 -0.003 0.000 1.078 100 N HN 0.249 nan 8.380 nan 0.000 0.454 101 N N 1.049 119.796 118.700 0.078 0.000 2.756 101 N HA -0.224 4.568 4.740 0.086 0.000 0.248 101 N C -1.283 174.187 175.510 -0.066 0.000 1.062 101 N CA 0.428 53.419 53.050 -0.098 0.000 0.696 101 N CB -1.065 37.278 38.487 -0.239 0.000 0.946 101 N HN 0.642 nan 8.380 nan 0.000 0.548 102 D N 1.331 121.738 120.400 0.012 0.000 2.551 102 D HA 0.419 5.110 4.640 0.086 0.000 0.223 102 D C 0.020 176.207 176.300 -0.188 0.000 1.144 102 D CA 0.087 54.084 54.000 -0.006 0.000 1.025 102 D CB -0.215 40.707 40.800 0.204 0.000 1.085 102 D HN 0.503 nan 8.370 nan 0.000 0.506 103 I N 1.870 122.252 120.570 -0.313 0.000 2.752 103 I HA 0.427 4.648 4.170 0.086 0.000 0.295 103 I C -1.813 174.256 176.117 -0.079 0.000 1.219 103 I CA -0.876 60.286 61.300 -0.231 0.000 1.030 103 I CB 1.811 39.556 38.000 -0.425 0.000 1.259 103 I HN 0.134 nan 8.210 nan 0.000 0.423 104 M N 7.520 127.170 119.600 0.083 0.000 2.421 104 M HA 0.522 5.054 4.480 0.086 0.000 0.287 104 M C -2.267 174.192 176.300 0.266 0.000 1.183 104 M CA -0.603 54.821 55.300 0.206 0.000 0.916 104 M CB 2.259 34.915 32.600 0.093 0.000 1.701 104 M HN 0.518 nan 8.290 nan 0.000 0.470 105 L N 4.773 126.190 121.223 0.324 0.000 2.325 105 L HA 0.641 5.032 4.340 0.086 0.000 0.278 105 L C -1.027 176.050 176.870 0.344 0.000 1.023 105 L CA -0.650 54.373 54.840 0.305 0.000 0.811 105 L CB 1.967 44.135 42.059 0.180 0.000 1.249 105 L HN 0.656 nan 8.230 nan 0.000 0.431 106 I N 3.068 123.824 120.570 0.310 0.000 2.447 106 I HA 0.330 4.552 4.170 0.086 0.000 0.287 106 I C -0.349 175.700 176.117 -0.114 0.000 1.023 106 I CA -0.624 60.747 61.300 0.118 0.000 1.083 106 I CB 1.986 40.027 38.000 0.068 0.000 1.245 106 I HN 0.504 nan 8.210 nan 0.000 0.434 107 K N 6.936 127.041 120.400 -0.493 0.000 2.156 107 K HA 0.570 4.941 4.320 0.086 0.000 0.271 107 K C -0.903 175.398 176.600 -0.497 0.000 0.995 107 K CA -0.583 55.092 56.287 -1.020 0.000 0.890 107 K CB 1.073 32.698 32.500 -1.459 0.000 1.073 107 K HN 0.549 nan 8.250 nan 0.000 0.454 108 L N 4.837 125.800 121.223 -0.434 0.000 2.371 108 L HA 0.172 4.563 4.340 0.086 0.000 0.272 108 L C 1.401 178.147 176.870 -0.207 0.000 1.124 108 L CA -0.281 54.419 54.840 -0.234 0.000 0.816 108 L CB 0.890 42.855 42.059 -0.156 0.000 1.129 108 L HN 0.728 nan 8.230 nan 0.000 0.448 109 K N 0.887 121.207 120.400 -0.133 0.000 2.152 109 K HA -0.089 4.282 4.320 0.086 0.000 0.206 109 K C 0.502 177.053 176.600 -0.082 0.000 1.048 109 K CA 1.117 57.344 56.287 -0.100 0.000 0.933 109 K CB 0.067 32.528 32.500 -0.065 0.000 0.721 109 K HN 0.784 nan 8.250 nan 0.000 0.447 110 S N -1.060 114.596 115.700 -0.073 0.000 2.569 110 S HA 0.632 5.153 4.470 0.086 0.000 0.280 110 S C -0.790 173.779 174.600 -0.052 0.000 1.111 110 S CA -1.200 56.968 58.200 -0.053 0.000 0.887 110 S CB 2.090 65.270 63.200 -0.032 0.000 1.095 110 S HN 0.116 nan 8.310 nan 0.000 0.476 111 A N 1.454 124.252 122.820 -0.036 0.000 2.440 111 A HA 0.673 5.044 4.320 0.086 0.000 0.251 111 A C 0.825 178.404 177.584 -0.009 0.000 1.089 111 A CA -0.068 51.956 52.037 -0.021 0.000 0.779 111 A CB -0.629 18.369 19.000 -0.004 0.000 1.022 111 A HN 1.719 nan 8.150 nan 0.000 0.492 112 A N 2.469 125.290 122.820 0.001 0.000 2.483 112 A HA 0.436 4.807 4.320 0.086 0.000 0.238 112 A C 0.885 178.478 177.584 0.015 0.000 1.070 112 A CA 0.536 52.581 52.037 0.013 0.000 0.770 112 A CB -0.019 18.998 19.000 0.028 0.000 1.008 112 A HN 1.425 nan 8.150 nan 0.000 0.497 113 S N 2.230 117.936 115.700 0.010 0.000 2.422 113 S HA 0.424 4.945 4.470 0.086 0.000 0.283 113 S C -0.181 174.430 174.600 0.018 0.000 1.163 113 S CA -0.525 57.681 58.200 0.010 0.000 1.054 113 S CB -0.807 62.393 63.200 0.000 0.000 0.967 113 S HN 0.476 nan 8.310 nan 0.000 0.499 114 L N 5.881 127.118 121.223 0.024 0.000 2.305 114 L HA 0.486 4.878 4.340 0.086 0.000 0.281 114 L C 0.277 177.163 176.870 0.026 0.000 1.085 114 L CA -0.594 54.265 54.840 0.032 0.000 0.813 114 L CB 0.549 42.632 42.059 0.040 0.000 1.157 114 L HN 0.810 nan 8.230 nan 0.000 0.436 115 N N -0.771 117.946 118.700 0.028 0.000 3.439 115 N HA 0.197 4.988 4.740 0.086 0.000 0.313 115 N C 0.385 175.912 175.510 0.028 0.000 1.598 115 N CA -0.270 52.794 53.050 0.023 0.000 0.830 115 N CB 0.493 38.989 38.487 0.015 0.000 1.849 115 N HN 0.308 nan 8.380 nan 0.000 0.598 116 S N -0.753 114.961 115.700 0.023 0.000 2.419 116 S HA -0.093 4.428 4.470 0.086 0.000 0.233 116 S C 1.262 175.877 174.600 0.025 0.000 1.016 116 S CA 0.747 58.962 58.200 0.025 0.000 0.974 116 S CB -0.425 62.786 63.200 0.019 0.000 0.786 116 S HN 0.557 nan 8.310 nan 0.000 0.492 117 R N -0.014 120.498 120.500 0.020 0.000 2.290 117 R HA 0.350 4.742 4.340 0.086 0.000 0.197 117 R C -0.669 175.644 176.300 0.021 0.000 0.913 117 R CA 0.163 56.272 56.100 0.015 0.000 1.040 117 R CB 0.659 30.966 30.300 0.012 0.000 0.992 117 R HN 0.261 nan 8.270 nan 0.000 0.500 118 V N 1.189 121.122 119.914 0.032 0.000 2.419 118 V HA 0.638 4.809 4.120 0.086 0.000 0.287 118 V C -0.773 175.358 176.094 0.061 0.000 1.017 118 V CA -0.765 61.563 62.300 0.046 0.000 0.844 118 V CB 1.394 33.242 31.823 0.041 0.000 1.011 118 V HN 0.180 nan 8.190 nan 0.000 0.429 119 A N 3.453 126.326 122.820 0.089 0.000 2.549 119 A HA 0.895 5.266 4.320 0.086 0.000 0.297 119 A C -0.088 177.588 177.584 0.152 0.000 1.061 119 A CA -0.417 51.685 52.037 0.107 0.000 0.690 119 A CB 1.955 21.021 19.000 0.110 0.000 1.287 119 A HN 0.935 nan 8.150 nan 0.000 0.402 120 S N 0.432 116.205 115.700 0.122 0.000 2.603 120 S HA 0.621 5.142 4.470 0.086 0.000 0.268 120 S C -0.109 174.551 174.600 0.100 0.000 1.317 120 S CA -0.245 58.028 58.200 0.120 0.000 1.012 120 S CB 0.835 64.086 63.200 0.084 0.000 0.926 120 S HN 1.191 nan 8.310 nan 0.000 0.539 121 I N 1.260 121.848 120.570 0.030 0.000 2.441 121 I HA 0.406 4.627 4.170 0.086 0.000 0.295 121 I C -0.086 175.979 176.117 -0.087 0.000 0.994 121 I CA -0.190 61.031 61.300 -0.132 0.000 1.144 121 I CB 1.692 39.379 38.000 -0.522 0.000 1.314 121 I HN 0.787 nan 8.210 nan 0.000 0.445 122 S N 6.836 122.488 115.700 -0.081 0.000 2.562 122 S HA 0.361 4.882 4.470 0.086 0.000 0.281 122 S C -0.011 174.559 174.600 -0.052 0.000 1.333 122 S CA -0.430 57.741 58.200 -0.049 0.000 1.052 122 S CB 0.156 63.332 63.200 -0.039 0.000 0.884 122 S HN 0.466 nan 8.310 nan 0.000 0.506 123 L N 4.372 125.580 121.223 -0.025 0.000 2.436 123 L HA 0.332 4.724 4.340 0.086 0.000 0.265 123 L C -1.809 175.055 176.870 -0.010 0.000 1.168 123 L CA -1.963 52.872 54.840 -0.008 0.000 0.815 123 L CB 0.072 42.135 42.059 0.006 0.000 1.109 123 L HN 0.389 nan 8.230 nan 0.000 0.462 124 P HA 0.074 nan 4.420 nan 0.000 0.272 124 P C 0.128 177.425 177.300 -0.005 0.000 1.223 124 P CA -0.298 62.797 63.100 -0.009 0.000 0.784 124 P CB 0.746 32.442 31.700 -0.006 0.000 0.923 125 T N -3.066 111.480 114.554 -0.013 0.000 2.990 125 T HA 0.188 4.589 4.350 0.086 0.000 0.250 125 T C 0.695 175.387 174.700 -0.014 0.000 1.041 125 T CA 0.122 62.215 62.100 -0.011 0.000 1.010 125 T CB -0.241 68.619 68.868 -0.013 0.000 1.003 125 T HN 0.593 nan 8.240 nan 0.000 0.499 126 S N -0.396 115.291 115.700 -0.022 0.000 2.607 126 S HA 0.619 5.141 4.470 0.086 0.000 0.273 126 S C -0.431 174.145 174.600 -0.040 0.000 1.148 126 S CA -1.020 57.163 58.200 -0.028 0.000 0.833 126 S CB 0.974 64.156 63.200 -0.030 0.000 1.130 126 S HN 0.339 nan 8.310 nan 0.000 0.470 127 c N 1.950 120.521 118.600 -0.049 0.000 2.657 127 c HA 0.772 5.393 4.570 0.086 0.000 0.404 127 c C 1.404 175.430 174.090 -0.106 0.000 1.291 127 c CA -0.032 56.252 56.329 -0.076 0.000 2.218 127 c CB -0.313 42.155 42.510 -0.070 0.000 2.687 127 c HN 1.052 nan 8.230 nan 0.000 0.634 128 A N 2.541 125.260 122.820 -0.168 0.000 2.286 128 A HA 0.620 4.992 4.320 0.086 0.000 0.286 128 A C 0.201 177.670 177.584 -0.192 0.000 1.097 128 A CA -0.110 51.816 52.037 -0.186 0.000 0.821 128 A CB 0.302 19.154 19.000 -0.247 0.000 1.076 128 A HN 0.881 nan 8.150 nan 0.000 0.490 129 S N -0.038 115.574 115.700 -0.147 0.000 2.651 129 S HA 0.625 5.146 4.470 0.086 0.000 0.291 129 S C 0.443 174.970 174.600 -0.122 0.000 1.141 129 S CA -0.078 58.051 58.200 -0.117 0.000 1.027 129 S CB 1.513 64.667 63.200 -0.076 0.000 1.043 129 S HN 1.340 nan 8.310 nan 0.000 0.530 130 A N 0.725 123.490 122.820 -0.091 0.000 2.565 130 A HA 0.455 4.826 4.320 0.086 0.000 0.237 130 A C 1.511 179.059 177.584 -0.060 0.000 1.053 130 A CA 0.609 52.606 52.037 -0.066 0.000 0.755 130 A CB -1.158 17.821 19.000 -0.035 0.000 0.980 130 A HN 1.848 nan 8.150 nan 0.000 0.506 131 G N 1.698 110.463 108.800 -0.060 0.000 2.234 131 G HA2 -0.210 3.802 3.960 0.086 0.000 0.235 131 G HA3 -0.210 3.802 3.960 0.086 0.000 0.235 131 G C 0.511 175.379 174.900 -0.055 0.000 0.997 131 G CA 0.383 45.453 45.100 -0.051 0.000 0.623 131 G HN 1.293 nan 8.290 nan 0.000 0.514 132 T N 2.007 116.518 114.554 -0.072 0.000 2.902 132 T HA 0.392 4.794 4.350 0.086 0.000 0.301 132 T C 0.375 175.038 174.700 -0.063 0.000 1.012 132 T CA 0.477 62.535 62.100 -0.070 0.000 1.151 132 T CB 1.492 70.302 68.868 -0.096 0.000 0.946 132 T HN 0.495 nan 8.240 nan 0.000 0.542 133 Q N 1.532 121.308 119.800 -0.039 0.000 2.288 133 Q HA 0.380 4.771 4.340 0.086 0.000 0.254 133 Q C -1.076 174.912 176.000 -0.021 0.000 0.932 133 Q CA -0.474 55.316 55.803 -0.022 0.000 0.902 133 Q CB 0.440 29.180 28.738 0.004 0.000 1.203 133 Q HN 0.779 nan 8.270 nan 0.000 0.415 134 c N 2.975 121.566 118.600 -0.015 0.000 2.971 134 c HA 0.598 5.219 4.570 0.086 0.000 0.310 134 c C -0.963 173.138 174.090 0.019 0.000 1.285 134 c CA -0.981 55.341 56.329 -0.013 0.000 1.593 134 c CB 1.296 43.780 42.510 -0.043 0.000 2.076 134 c HN 0.860 nan 8.230 nan 0.000 0.472 135 L N 2.406 123.648 121.223 0.032 0.000 2.305 135 L HA 0.727 5.118 4.340 0.086 0.000 0.284 135 L C -0.837 176.050 176.870 0.028 0.000 1.013 135 L CA 0.033 54.907 54.840 0.056 0.000 0.819 135 L CB 0.370 42.486 42.059 0.095 0.000 1.227 135 L HN 0.585 nan 8.230 nan 0.000 0.417 136 I N 4.265 124.834 120.570 -0.002 0.000 2.441 136 I HA 0.645 4.866 4.170 0.086 0.000 0.295 136 I C -0.278 175.808 176.117 -0.051 0.000 0.994 136 I CA -0.332 60.956 61.300 -0.021 0.000 1.144 136 I CB 1.968 39.949 38.000 -0.032 0.000 1.314 136 I HN 0.740 nan 8.210 nan 0.000 0.445 137 S N 3.233 118.898 115.700 -0.058 0.000 2.579 137 S HA 1.006 5.528 4.470 0.086 0.000 0.272 137 S C -0.549 173.943 174.600 -0.180 0.000 1.141 137 S CA -0.672 57.423 58.200 -0.175 0.000 0.843 137 S CB 2.448 65.505 63.200 -0.238 0.000 1.122 137 S HN 1.156 nan 8.310 nan 0.000 0.468 138 G N -0.214 108.386 108.800 -0.333 0.000 2.320 138 G HA2 0.364 4.375 3.960 0.086 0.000 0.297 138 G HA3 0.364 4.375 3.960 0.086 0.000 0.297 138 G C -1.435 173.241 174.900 -0.374 0.000 1.344 138 G CA -0.794 44.126 45.100 -0.299 0.000 0.851 138 G HN 0.644 nan 8.290 nan 0.000 0.567 139 W N 1.283 122.545 121.300 -0.063 0.000 3.067 139 W HA 0.404 5.080 4.660 0.028 0.000 0.417 139 W C 1.068 177.619 176.519 0.052 0.000 1.029 139 W CA -0.086 57.182 57.345 -0.128 0.000 1.992 139 W CB 0.784 29.956 29.460 -0.479 0.000 1.122 139 W HN 0.806 nan 8.180 nan 0.000 0.681 140 G N 1.133 110.093 108.800 0.266 0.000 2.621 140 G HA2 -0.065 3.947 3.960 0.086 0.000 0.271 140 G HA3 -0.065 3.947 3.960 0.086 0.000 0.271 140 G C 0.103 175.008 174.900 0.008 0.000 1.236 140 G CA -0.424 44.843 45.100 0.278 0.000 0.958 140 G HN -0.061 nan 8.290 nan 0.000 0.512 141 N N -0.771 117.767 118.700 -0.271 0.000 2.356 141 N HA -0.033 4.759 4.740 0.086 0.000 0.252 141 N C 1.504 176.868 175.510 -0.244 0.000 1.241 141 N CA 0.858 53.550 53.050 -0.596 0.000 0.861 141 N CB 0.911 39.100 38.487 -0.497 0.000 1.075 141 N HN 0.494 nan 8.380 nan 0.000 0.461 142 T N -0.779 113.644 114.554 -0.219 0.000 3.054 142 T HA 0.225 4.626 4.350 0.086 0.000 0.255 142 T C 0.290 174.943 174.700 -0.078 0.000 1.035 142 T CA 0.053 62.090 62.100 -0.106 0.000 0.941 142 T CB 0.238 69.063 68.868 -0.072 0.000 1.026 142 T HN 0.225 nan 8.240 nan 0.000 0.533 143 K N 1.823 122.165 120.400 -0.097 0.000 2.207 143 K HA 0.450 4.821 4.320 0.086 0.000 0.255 143 K C 0.768 177.344 176.600 -0.040 0.000 0.941 143 K CA -0.156 56.097 56.287 -0.057 0.000 0.825 143 K CB 2.016 34.484 32.500 -0.053 0.000 1.119 143 K HN 0.228 nan 8.250 nan 0.000 0.430 144 S N -0.338 115.352 115.700 -0.017 0.000 2.486 144 S HA -0.029 4.492 4.470 0.086 0.000 0.220 144 S C 1.701 176.303 174.600 0.004 0.000 1.011 144 S CA 0.534 58.733 58.200 -0.002 0.000 0.921 144 S CB 0.323 63.527 63.200 0.007 0.000 0.785 144 S HN 0.477 nan 8.310 nan 0.000 0.517 145 S N 0.837 116.537 115.700 0.000 0.000 2.541 145 S HA 0.503 5.024 4.470 0.086 0.000 0.219 145 S C 1.314 175.918 174.600 0.006 0.000 1.025 145 S CA 0.425 58.629 58.200 0.006 0.000 0.917 145 S CB -0.502 62.702 63.200 0.006 0.000 0.859 145 S HN 0.670 nan 8.310 nan 0.000 0.584 146 G N 0.201 109.001 108.800 0.001 0.000 2.829 146 G HA2 0.481 4.492 3.960 0.086 0.000 0.173 146 G HA3 0.481 4.492 3.960 0.086 0.000 0.173 146 G C -1.008 173.888 174.900 -0.005 0.000 1.476 146 G CA 0.003 45.106 45.100 0.005 0.000 1.072 146 G HN 0.406 nan 8.290 nan 0.000 0.577 147 T N -0.322 114.231 114.554 -0.001 0.000 3.109 147 T HA 0.557 4.959 4.350 0.086 0.000 0.311 147 T C -1.103 173.589 174.700 -0.013 0.000 1.011 147 T CA -0.252 61.839 62.100 -0.016 0.000 1.026 147 T CB 1.399 70.322 68.868 0.092 0.000 1.047 147 T HN 0.587 nan 8.240 nan 0.000 0.448 148 S N 2.766 118.391 115.700 -0.125 0.000 2.649 148 S HA 0.597 5.118 4.470 0.086 0.000 0.274 148 S C -1.802 172.698 174.600 -0.167 0.000 1.176 148 S CA -0.587 57.584 58.200 -0.048 0.000 0.988 148 S CB 0.557 63.743 63.200 -0.023 0.000 1.071 148 S HN 0.558 nan 8.310 nan 0.000 0.478 149 Y N 4.918 125.251 120.300 0.054 0.000 2.328 149 Y HA 0.483 5.082 4.550 0.082 0.000 0.337 149 Y C -1.628 174.314 175.900 0.070 0.000 1.008 149 Y CA -1.509 56.634 58.100 0.072 0.000 1.129 149 Y CB 1.199 39.708 38.460 0.082 0.000 1.185 149 Y HN 0.513 nan 8.280 nan 0.000 0.476 150 P HA 0.155 nan 4.420 nan 0.000 0.276 150 P C -0.455 176.970 177.300 0.209 0.000 1.244 150 P CA -0.265 62.926 63.100 0.151 0.000 0.801 150 P CB 1.770 33.529 31.700 0.099 0.000 1.006 151 D N -0.567 119.934 120.400 0.169 0.000 2.277 151 D HA 0.024 4.715 4.640 0.086 0.000 0.209 151 D C 0.826 177.297 176.300 0.286 0.000 0.970 151 D CA 0.799 54.897 54.000 0.163 0.000 0.874 151 D CB 0.281 41.136 40.800 0.092 0.000 0.982 151 D HN 0.264 nan 8.370 nan 0.000 0.504 152 V N -0.136 119.924 119.914 0.243 0.000 2.973 152 V HA 0.404 4.576 4.120 0.086 0.000 0.314 152 V C 0.106 176.241 176.094 0.069 0.000 1.066 152 V CA -1.208 61.238 62.300 0.243 0.000 1.021 152 V CB 1.663 33.548 31.823 0.103 0.000 1.076 152 V HN -0.116 nan 8.190 nan 0.000 0.462 153 L N 3.178 124.314 121.223 -0.145 0.000 2.410 153 L HA 0.408 4.800 4.340 0.086 0.000 0.273 153 L C 0.211 176.797 176.870 -0.475 0.000 1.152 153 L CA 0.609 54.996 54.840 -0.755 0.000 0.855 153 L CB -0.019 41.552 42.059 -0.814 0.000 1.129 153 L HN 0.741 nan 8.230 nan 0.000 0.463 154 K N 4.018 124.117 120.400 -0.503 0.000 2.156 154 K HA 0.544 4.915 4.320 0.086 0.000 0.250 154 K C -1.097 175.236 176.600 -0.445 0.000 0.955 154 K CA -0.440 55.617 56.287 -0.382 0.000 0.855 154 K CB 1.713 34.064 32.500 -0.248 0.000 1.101 154 K HN 0.607 nan 8.250 nan 0.000 0.434 155 c N 1.587 119.831 118.600 -0.594 0.000 2.802 155 c HA 0.659 5.280 4.570 0.086 0.000 0.307 155 c C -1.116 172.653 174.090 -0.534 0.000 1.222 155 c CA -0.823 55.109 56.329 -0.662 0.000 1.580 155 c CB 1.438 43.319 42.510 -1.047 0.000 2.119 155 c HN 0.742 nan 8.230 nan 0.000 0.479 156 L N 2.708 123.827 121.223 -0.173 0.000 2.470 156 L HA 0.523 4.914 4.340 0.086 0.000 0.268 156 L C -0.904 176.066 176.870 0.167 0.000 0.964 156 L CA -0.183 54.703 54.840 0.077 0.000 0.839 156 L CB 1.155 43.262 42.059 0.079 0.000 1.276 156 L HN 0.616 nan 8.230 nan 0.000 0.403 157 K N 4.130 124.697 120.400 0.278 0.000 2.227 157 K HA 0.838 5.209 4.320 0.086 0.000 0.280 157 K C -0.842 175.900 176.600 0.237 0.000 1.041 157 K CA -0.284 56.128 56.287 0.209 0.000 0.905 157 K CB 1.446 34.058 32.500 0.187 0.000 1.068 157 K HN 0.726 nan 8.250 nan 0.000 0.470 158 A N 4.442 127.336 122.820 0.124 0.000 2.520 158 A HA 0.561 4.932 4.320 0.086 0.000 0.298 158 A C -2.790 174.733 177.584 -0.101 0.000 1.051 158 A CA -1.564 50.476 52.037 0.005 0.000 0.690 158 A CB 1.434 20.434 19.000 0.001 0.000 1.281 158 A HN 0.430 nan 8.150 nan 0.000 0.402 159 P HA 0.431 nan 4.420 nan 0.000 0.282 159 P C -0.407 176.825 177.300 -0.115 0.000 1.249 159 P CA -0.170 62.841 63.100 -0.149 0.000 0.806 159 P CB 0.738 32.337 31.700 -0.168 0.000 0.984 160 I N 2.485 123.013 120.570 -0.070 0.000 2.648 160 I HA 0.033 4.255 4.170 0.086 0.000 0.284 160 I C 0.935 177.042 176.117 -0.016 0.000 1.153 160 I CA 0.026 61.315 61.300 -0.018 0.000 1.426 160 I CB -0.023 37.892 38.000 -0.141 0.000 1.381 160 I HN 0.136 nan 8.210 nan 0.000 0.571 161 L N 5.153 126.405 121.223 0.048 0.000 2.375 161 L HA 0.317 4.708 4.340 0.086 0.000 0.268 161 L C 0.642 177.536 176.870 0.041 0.000 1.058 161 L CA -0.667 54.190 54.840 0.028 0.000 0.803 161 L CB 1.479 43.562 42.059 0.040 0.000 1.212 161 L HN 0.689 nan 8.230 nan 0.000 0.451 162 S N -0.752 114.962 115.700 0.023 0.000 2.568 162 S HA -0.011 4.511 4.470 0.086 0.000 0.282 162 S C 0.511 175.140 174.600 0.049 0.000 1.338 162 S CA -0.647 57.568 58.200 0.024 0.000 1.045 162 S CB 0.813 64.021 63.200 0.015 0.000 0.873 162 S HN 0.580 nan 8.310 nan 0.000 0.516 163 D N 1.919 122.349 120.400 0.050 0.000 2.149 163 D HA -0.119 4.573 4.640 0.086 0.000 0.198 163 D C 2.286 178.623 176.300 0.061 0.000 0.990 163 D CA 1.861 55.902 54.000 0.068 0.000 0.839 163 D CB -0.628 40.208 40.800 0.060 0.000 0.948 163 D HN 0.769 nan 8.370 nan 0.000 0.460 164 S N 0.303 116.029 115.700 0.043 0.000 2.368 164 S HA -0.164 4.357 4.470 0.086 0.000 0.224 164 S C 2.122 176.745 174.600 0.039 0.000 1.029 164 S CA 1.589 59.812 58.200 0.038 0.000 0.988 164 S CB -0.538 62.678 63.200 0.026 0.000 0.838 164 S HN 0.292 nan 8.310 nan 0.000 0.462 165 S N 0.641 116.362 115.700 0.035 0.000 2.402 165 S HA -0.102 4.419 4.470 0.086 0.000 0.229 165 S C 2.116 176.741 174.600 0.041 0.000 1.021 165 S CA 0.743 58.960 58.200 0.027 0.000 0.974 165 S CB -1.315 61.897 63.200 0.018 0.000 0.800 165 S HN 0.681 nan 8.310 nan 0.000 0.484 166 c N 2.119 120.762 118.600 0.071 0.000 2.436 166 c HA 0.054 4.676 4.570 0.086 0.000 0.277 166 c C 2.722 176.901 174.090 0.148 0.000 1.241 166 c CA 1.285 57.684 56.329 0.117 0.000 1.721 166 c CB -1.209 41.376 42.510 0.124 0.000 2.043 166 c HN 0.670 nan 8.230 nan 0.000 0.472 167 K N 0.531 121.001 120.400 0.117 0.000 2.097 167 K HA -0.096 4.275 4.320 0.086 0.000 0.206 167 K C 2.240 178.896 176.600 0.094 0.000 1.049 167 K CA 1.777 58.137 56.287 0.121 0.000 0.933 167 K CB -0.215 32.339 32.500 0.091 0.000 0.717 167 K HN 0.435 nan 8.250 nan 0.000 0.442 168 S N 0.732 116.464 115.700 0.053 0.000 2.382 168 S HA -0.128 4.393 4.470 0.086 0.000 0.228 168 S C 2.064 176.650 174.600 -0.023 0.000 1.027 168 S CA 1.177 59.389 58.200 0.019 0.000 0.991 168 S CB -0.157 63.047 63.200 0.006 0.000 0.823 168 S HN 0.439 nan 8.310 nan 0.000 0.469 169 A N -0.039 122.744 122.820 -0.061 0.000 1.930 169 A HA 0.044 4.415 4.320 0.086 0.000 0.217 169 A C 0.422 177.766 177.584 -0.399 0.000 1.175 169 A CA 0.979 52.857 52.037 -0.265 0.000 0.627 169 A CB -0.274 18.520 19.000 -0.344 0.000 0.815 169 A HN 0.532 nan 8.150 nan 0.000 0.443 170 Y N -0.447 119.887 120.300 0.057 0.000 2.584 170 Y HA 0.335 4.936 4.550 0.086 0.000 0.358 170 Y C -2.714 173.252 175.900 0.110 0.000 1.028 170 Y CA -3.300 54.869 58.100 0.115 0.000 1.148 170 Y CB 0.382 38.953 38.460 0.185 0.000 1.126 170 Y HN 0.099 nan 8.280 nan 0.000 0.658 171 P HA 0.070 nan 4.420 nan 0.000 0.262 171 P C 1.051 178.427 177.300 0.128 0.000 1.182 171 P CA 1.440 64.612 63.100 0.120 0.000 0.761 171 P CB 0.784 32.527 31.700 0.072 0.000 0.795 172 G N 2.882 111.744 108.800 0.104 0.000 2.168 172 G HA2 -0.318 3.693 3.960 0.086 0.000 0.263 172 G HA3 -0.318 3.693 3.960 0.086 0.000 0.263 172 G C 0.630 175.579 174.900 0.081 0.000 0.977 172 G CA 0.454 45.599 45.100 0.076 0.000 0.659 172 G HN 0.591 nan 8.290 nan 0.000 0.533 173 Q N -1.079 118.808 119.800 0.145 0.000 2.245 173 Q HA 0.356 4.747 4.340 0.086 0.000 0.250 173 Q C 0.669 176.807 176.000 0.230 0.000 0.830 173 Q CA -0.171 55.724 55.803 0.154 0.000 0.950 173 Q CB 1.111 29.988 28.738 0.232 0.000 1.124 173 Q HN 0.489 nan 8.270 nan 0.000 0.502 174 I N 2.960 123.663 120.570 0.222 0.000 2.312 174 I HA 0.151 4.373 4.170 0.086 0.000 0.291 174 I C 0.798 176.997 176.117 0.138 0.000 1.031 174 I CA 0.126 61.546 61.300 0.200 0.000 1.293 174 I CB 0.420 38.523 38.000 0.171 0.000 1.403 174 I HN 0.094 nan 8.210 nan 0.000 0.484 175 T N 1.606 116.241 114.554 0.134 0.000 2.884 175 T HA 0.221 4.622 4.350 0.086 0.000 0.277 175 T C 1.275 176.033 174.700 0.096 0.000 0.976 175 T CA -0.204 61.953 62.100 0.095 0.000 0.956 175 T CB 1.193 70.109 68.868 0.080 0.000 1.113 175 T HN 0.574 nan 8.240 nan 0.000 0.554 176 S N 0.138 115.880 115.700 0.069 0.000 2.547 176 S HA -0.056 4.465 4.470 0.086 0.000 0.235 176 S C 0.987 175.632 174.600 0.075 0.000 0.980 176 S CA 0.204 58.440 58.200 0.060 0.000 0.941 176 S CB -0.655 62.560 63.200 0.026 0.000 0.763 176 S HN 0.702 nan 8.310 nan 0.000 0.532 177 N N 0.777 119.539 118.700 0.102 0.000 2.235 177 N HA 0.368 5.159 4.740 0.086 0.000 0.209 177 N C -0.466 175.176 175.510 0.220 0.000 1.122 177 N CA 0.233 53.378 53.050 0.159 0.000 0.845 177 N CB 0.319 38.921 38.487 0.191 0.000 1.004 177 N HN 0.523 nan 8.380 nan 0.000 0.499 178 M N 0.333 120.047 119.600 0.190 0.000 2.518 178 M HA 0.460 4.991 4.480 0.086 0.000 0.300 178 M C -1.182 175.250 176.300 0.219 0.000 1.175 178 M CA -1.031 54.358 55.300 0.149 0.000 0.890 178 M CB 2.517 35.184 32.600 0.112 0.000 1.710 178 M HN -0.046 nan 8.290 nan 0.000 0.453 179 F N -0.827 119.166 119.950 0.071 0.000 2.613 179 F HA 0.856 5.432 4.527 0.082 0.000 0.314 179 F C -1.397 174.445 175.800 0.071 0.000 1.075 179 F CA -1.216 56.822 58.000 0.062 0.000 0.945 179 F CB 0.869 39.909 39.000 0.066 0.000 1.310 179 F HN 0.477 nan 8.300 nan 0.000 0.467 180 c N 2.298 121.050 118.600 0.253 0.000 2.365 180 c HA 0.948 5.569 4.570 0.086 0.000 0.351 180 c C 0.231 174.526 174.090 0.341 0.000 1.240 180 c CA -0.006 56.422 56.329 0.164 0.000 2.062 180 c CB 0.319 42.897 42.510 0.114 0.000 2.387 180 c HN 1.059 nan 8.230 nan 0.000 0.537 181 A N 2.108 125.125 122.820 0.328 0.000 2.515 181 A HA 0.989 5.360 4.320 0.086 0.000 0.298 181 A C -0.028 177.627 177.584 0.119 0.000 1.059 181 A CA 0.391 52.545 52.037 0.196 0.000 0.698 181 A CB 1.314 20.373 19.000 0.097 0.000 1.289 181 A HN 2.057 nan 8.150 nan 0.000 0.404 182 G N -0.360 108.379 108.800 -0.102 0.000 2.217 182 G HA2 0.308 4.320 3.960 0.086 0.000 0.173 182 G HA3 0.308 4.320 3.960 0.086 0.000 0.173 182 G C -1.626 172.967 174.900 -0.512 0.000 1.324 182 G CA -0.222 44.764 45.100 -0.189 0.000 1.225 182 G HN 1.306 nan 8.290 nan 0.000 0.494 183 Y N 0.464 120.799 120.300 0.059 0.000 2.332 183 Y HA 0.541 5.141 4.550 0.084 0.000 0.325 183 Y C 1.276 177.192 175.900 0.026 0.000 1.054 183 Y CA -0.784 57.339 58.100 0.038 0.000 1.119 183 Y CB 1.735 40.215 38.460 0.033 0.000 1.168 183 Y HN 0.428 nan 8.280 nan 0.000 0.439 184 L N 2.092 123.389 121.223 0.122 0.000 2.265 184 L HA -0.163 4.228 4.340 0.086 0.000 0.215 184 L C 2.247 179.158 176.870 0.068 0.000 1.117 184 L CA 1.261 56.140 54.840 0.065 0.000 0.782 184 L CB -0.046 42.031 42.059 0.031 0.000 0.914 184 L HN 0.727 nan 8.230 nan 0.000 0.441 185 E N 0.972 121.233 120.200 0.102 0.000 2.347 185 E HA 0.021 4.423 4.350 0.086 0.000 0.196 185 E C 1.040 177.672 176.600 0.054 0.000 1.008 185 E CA 0.830 57.269 56.400 0.065 0.000 0.852 185 E CB -0.078 29.657 29.700 0.059 0.000 0.783 185 E HN 0.341 nan 8.360 nan 0.000 0.505 186 G N -0.269 108.581 108.800 0.083 0.000 2.757 186 G HA2 0.019 4.030 3.960 0.086 0.000 0.638 186 G HA3 0.019 4.030 3.960 0.086 0.000 0.638 186 G C 0.709 175.632 174.900 0.038 0.000 1.344 186 G CA 0.501 45.638 45.100 0.063 0.000 0.855 186 G HN 0.994 nan 8.290 nan 0.000 0.537 187 G N -1.411 107.405 108.800 0.027 0.000 2.268 187 G HA2 -0.165 3.846 3.960 0.086 0.000 0.240 187 G HA3 -0.165 3.846 3.960 0.086 0.000 0.240 187 G C 0.276 175.174 174.900 -0.004 0.000 1.010 187 G CA 1.480 46.578 45.100 -0.003 0.000 0.618 187 G HN 1.375 nan 8.290 nan 0.000 0.516 188 K N 0.615 121.035 120.400 0.033 0.000 2.578 188 K HA 0.589 4.960 4.320 0.086 0.000 0.250 188 K C -1.723 174.986 176.600 0.182 0.000 0.955 188 K CA -0.718 55.611 56.287 0.069 0.000 0.825 188 K CB 2.178 34.652 32.500 -0.043 0.000 1.151 188 K HN 0.165 nan 8.250 nan 0.000 0.432 189 D N 0.486 120.967 120.400 0.136 0.000 2.694 189 D HA 0.128 4.820 4.640 0.086 0.000 0.260 189 D C -0.789 175.580 176.300 0.115 0.000 1.250 189 D CA -0.272 53.814 54.000 0.144 0.000 0.763 189 D CB 1.713 42.578 40.800 0.108 0.000 1.311 189 D HN 0.408 nan 8.370 nan 0.000 0.420 190 S N -0.250 115.536 115.700 0.143 0.000 2.634 190 S HA 0.723 5.244 4.470 0.086 0.000 0.261 190 S C 0.186 174.830 174.600 0.074 0.000 1.271 190 S CA -0.405 57.865 58.200 0.117 0.000 0.985 190 S CB 1.357 64.669 63.200 0.186 0.000 0.968 190 S HN 0.696 nan 8.310 nan 0.000 0.568 191 c N -0.446 118.200 118.600 0.077 0.000 3.293 191 c HA 0.491 5.112 4.570 0.086 0.000 0.362 191 c C -0.788 173.374 174.090 0.120 0.000 1.539 191 c CA -0.570 55.801 56.329 0.070 0.000 1.201 191 c CB 0.974 43.500 42.510 0.027 0.000 1.770 191 c HN 1.121 nan 8.230 nan 0.000 0.440 192 Q N 0.643 120.523 119.800 0.134 0.000 2.304 192 Q HA 0.356 4.747 4.340 0.086 0.000 0.315 192 Q C 1.140 177.334 176.000 0.324 0.000 1.075 192 Q CA 2.074 58.008 55.803 0.217 0.000 0.988 192 Q CB 0.120 28.997 28.738 0.231 0.000 1.146 192 Q HN 1.810 nan 8.270 nan 0.000 0.383 193 G N 3.695 112.707 108.800 0.354 0.000 2.241 193 G HA2 -0.243 3.768 3.960 0.086 0.000 0.244 193 G HA3 -0.243 3.768 3.960 0.086 0.000 0.244 193 G C 0.412 175.571 174.900 0.431 0.000 0.998 193 G CA 0.270 45.639 45.100 0.449 0.000 0.621 193 G HN 0.759 nan 8.290 nan 0.000 0.519 194 D N 1.102 121.683 120.400 0.301 0.000 2.333 194 D HA 0.180 4.871 4.640 0.086 0.000 0.208 194 D C 1.384 177.813 176.300 0.214 0.000 0.984 194 D CA 0.756 54.901 54.000 0.241 0.000 0.873 194 D CB 0.006 40.907 40.800 0.169 0.000 0.935 194 D HN 0.369 nan 8.370 nan 0.000 0.521 195 S N -0.308 115.529 115.700 0.227 0.000 2.642 195 S HA 0.210 4.731 4.470 0.086 0.000 0.308 195 S C 1.577 176.226 174.600 0.082 0.000 1.255 195 S CA 0.943 59.274 58.200 0.219 0.000 1.057 195 S CB 0.590 64.005 63.200 0.359 0.000 0.785 195 S HN 0.504 nan 8.310 nan 0.000 0.500 196 G N 2.352 111.181 108.800 0.049 0.000 2.225 196 G HA2 -0.198 3.814 3.960 0.086 0.000 0.254 196 G HA3 -0.198 3.814 3.960 0.086 0.000 0.254 196 G C 0.439 175.382 174.900 0.071 0.000 0.988 196 G CA 0.040 45.139 45.100 -0.001 0.000 0.625 196 G HN 1.137 nan 8.290 nan 0.000 0.527 197 G N 0.631 109.501 108.800 0.117 0.000 2.616 197 G HA2 0.617 4.628 3.960 0.086 0.000 0.268 197 G HA3 0.617 4.628 3.960 0.086 0.000 0.268 197 G C -1.962 173.023 174.900 0.141 0.000 1.213 197 G CA -0.301 44.880 45.100 0.135 0.000 0.926 197 G HN 0.340 nan 8.290 nan 0.000 0.523 198 P HA 0.344 nan 4.420 nan 0.000 0.281 198 P C -0.848 176.506 177.300 0.091 0.000 1.249 198 P CA -0.425 62.765 63.100 0.149 0.000 0.810 198 P CB 1.881 33.750 31.700 0.281 0.000 1.008 199 V N 3.251 123.192 119.914 0.046 0.000 2.376 199 V HA 0.236 4.407 4.120 0.086 0.000 0.287 199 V C 0.125 176.221 176.094 0.004 0.000 1.015 199 V CA -0.640 61.645 62.300 -0.025 0.000 0.834 199 V CB 1.828 33.576 31.823 -0.126 0.000 1.001 199 V HN 0.265 nan 8.190 nan 0.000 0.428 200 V N 4.188 124.102 119.914 -0.002 0.000 2.448 200 V HA 0.507 4.678 4.120 0.086 0.000 0.295 200 V C -0.322 175.755 176.094 -0.027 0.000 1.025 200 V CA -0.311 61.962 62.300 -0.045 0.000 0.859 200 V CB 1.783 33.551 31.823 -0.092 0.000 0.988 200 V HN 0.988 nan 8.190 nan 0.000 0.431 201 c N 2.652 121.223 118.600 -0.048 0.000 2.397 201 c HA 0.510 5.131 4.570 0.086 0.000 0.325 201 c C 0.863 174.925 174.090 -0.046 0.000 1.201 201 c CA -0.878 55.423 56.329 -0.046 0.000 1.377 201 c CB 0.533 42.998 42.510 -0.075 0.000 2.038 201 c HN 1.008 nan 8.230 nan 0.000 0.457 202 S N 1.348 117.030 115.700 -0.029 0.000 3.549 202 S HA -0.117 4.404 4.470 0.086 0.000 0.366 202 S C 1.238 175.821 174.600 -0.028 0.000 1.012 202 S CA 1.605 59.790 58.200 -0.024 0.000 1.141 202 S CB -1.506 61.676 63.200 -0.030 0.000 0.910 202 S HN 2.470 nan 8.310 nan 0.000 0.471 203 G N -0.655 108.126 108.800 -0.030 0.000 2.148 203 G HA2 -0.305 3.707 3.960 0.086 0.000 0.254 203 G HA3 -0.305 3.707 3.960 0.086 0.000 0.254 203 G C -0.210 174.641 174.900 -0.081 0.000 0.981 203 G CA 0.650 45.724 45.100 -0.044 0.000 0.670 203 G HN 0.571 nan 8.290 nan 0.000 0.528 204 K N -0.467 119.882 120.400 -0.086 0.000 2.316 204 K HA 0.591 4.962 4.320 0.086 0.000 0.251 204 K C -0.404 176.134 176.600 -0.104 0.000 0.934 204 K CA -1.361 54.873 56.287 -0.088 0.000 0.802 204 K CB 2.229 34.695 32.500 -0.057 0.000 1.171 204 K HN 0.220 nan 8.250 nan 0.000 0.426 205 L N 3.733 124.894 121.223 -0.104 0.000 2.433 205 L HA 0.050 4.441 4.340 0.086 0.000 0.284 205 L C 0.932 177.809 176.870 0.012 0.000 1.120 205 L CA 0.749 55.546 54.840 -0.071 0.000 0.879 205 L CB 0.162 42.182 42.059 -0.065 0.000 1.232 205 L HN 0.428 nan 8.230 nan 0.000 0.454 206 Q N 3.507 123.326 119.800 0.032 0.000 2.391 206 Q HA 0.371 4.762 4.340 0.086 0.000 0.211 206 Q C 0.573 176.750 176.000 0.294 0.000 0.908 206 Q CA 0.611 56.462 55.803 0.079 0.000 0.920 206 Q CB 1.084 29.787 28.738 -0.059 0.000 1.056 206 Q HN 0.768 nan 8.270 nan 0.000 0.523 207 G N 0.164 109.141 108.800 0.294 0.000 2.672 207 G HA2 0.679 4.690 3.960 0.086 0.000 0.292 207 G HA3 0.679 4.690 3.960 0.086 0.000 0.292 207 G C -1.341 173.667 174.900 0.180 0.000 1.375 207 G CA -0.553 44.750 45.100 0.339 0.000 0.890 207 G HN 0.015 nan 8.290 nan 0.000 0.476 208 I N 0.511 121.189 120.570 0.180 0.000 2.545 208 I HA 0.263 4.484 4.170 0.086 0.000 0.292 208 I C -0.040 176.230 176.117 0.255 0.000 1.040 208 I CA -1.121 60.281 61.300 0.170 0.000 1.068 208 I CB 2.504 40.569 38.000 0.108 0.000 1.251 208 I HN 0.156 nan 8.210 nan 0.000 0.424 209 V N 4.910 124.991 119.914 0.278 0.000 2.458 209 V HA -0.021 4.150 4.120 0.086 0.000 0.287 209 V C 0.809 176.988 176.094 0.141 0.000 1.009 209 V CA 0.776 63.226 62.300 0.250 0.000 1.091 209 V CB 0.638 32.602 31.823 0.236 0.000 0.960 209 V HN 0.974 nan 8.190 nan 0.000 0.476 210 S N 5.148 120.829 115.700 -0.032 0.000 3.066 210 S HA 0.350 4.871 4.470 0.086 0.000 0.235 210 S C -0.008 174.683 174.600 0.152 0.000 0.995 210 S CA 0.032 58.328 58.200 0.160 0.000 0.835 210 S CB 0.547 63.824 63.200 0.127 0.000 0.814 210 S HN 0.879 nan 8.310 nan 0.000 0.594 211 W N -0.124 121.005 121.300 -0.285 0.000 2.923 211 W HA 0.630 5.340 4.660 0.084 0.000 0.373 211 W C -0.556 175.772 176.519 -0.318 0.000 1.205 211 W CA -0.483 56.693 57.345 -0.281 0.000 1.180 211 W CB 0.325 29.619 29.460 -0.276 0.000 1.477 211 W HN 0.587 nan 8.180 nan 0.000 0.581 212 G N -0.006 108.829 108.800 0.060 0.000 2.368 212 G HA2 0.386 4.398 3.960 0.086 0.000 0.293 212 G HA3 0.386 4.398 3.960 0.086 0.000 0.293 212 G C -2.008 173.035 174.900 0.239 0.000 1.467 212 G CA -0.530 44.533 45.100 -0.062 0.000 0.804 212 G HN 0.664 nan 8.290 nan 0.000 0.535 213 S N 0.282 116.185 115.700 0.340 0.000 2.399 213 S HA 0.579 5.100 4.470 0.086 0.000 0.301 213 S C 1.151 175.849 174.600 0.164 0.000 1.093 213 S CA 1.409 59.782 58.200 0.287 0.000 1.077 213 S CB -0.368 63.042 63.200 0.349 0.000 0.980 213 S HN 2.520 nan 8.310 nan 0.000 0.494 214 G N 3.931 112.803 108.800 0.120 0.000 2.575 214 G HA2 -0.234 3.777 3.960 0.086 0.000 0.267 214 G HA3 -0.234 3.777 3.960 0.086 0.000 0.267 214 G C -0.309 174.635 174.900 0.074 0.000 1.264 214 G CA -0.019 45.130 45.100 0.082 0.000 0.935 214 G HN 1.207 nan 8.290 nan 0.000 0.568 215 c N -0.749 117.884 118.600 0.056 0.000 2.609 215 c HA 0.848 5.470 4.570 0.086 0.000 0.313 215 c C 1.124 175.242 174.090 0.045 0.000 1.175 215 c CA 0.733 57.091 56.329 0.048 0.000 1.434 215 c CB 0.581 43.112 42.510 0.035 0.000 2.005 215 c HN 2.711 nan 8.230 nan 0.000 0.471 216 A N 1.778 124.631 122.820 0.056 0.000 2.847 216 A HA -0.173 4.198 4.320 0.086 0.000 0.263 216 A C 0.263 177.875 177.584 0.046 0.000 1.391 216 A CA 0.977 53.048 52.037 0.057 0.000 0.866 216 A CB -1.588 17.437 19.000 0.042 0.000 1.057 216 A HN 0.857 nan 8.150 nan 0.000 0.673 217 Q N 0.011 119.838 119.800 0.045 0.000 2.299 217 Q HA 0.315 4.706 4.340 0.086 0.000 0.246 217 Q C 0.416 176.430 176.000 0.023 0.000 0.935 217 Q CA -0.173 55.649 55.803 0.031 0.000 0.887 217 Q CB 0.778 29.534 28.738 0.031 0.000 1.223 217 Q HN 0.609 nan 8.270 nan 0.000 0.439 218 K N 1.712 122.120 120.400 0.012 0.000 2.484 218 K HA -0.118 4.254 4.320 0.086 0.000 0.280 218 K C -0.325 176.262 176.600 -0.022 0.000 1.013 218 K CA 0.637 56.928 56.287 0.005 0.000 1.029 218 K CB -0.036 32.466 32.500 0.003 0.000 0.902 218 K HN 0.670 nan 8.250 nan 0.000 0.481 219 N N 1.918 120.601 118.700 -0.028 0.000 2.800 219 N HA -0.157 4.635 4.740 0.086 0.000 0.250 219 N C -1.243 174.161 175.510 -0.176 0.000 1.078 219 N CA 0.770 53.771 53.050 -0.081 0.000 0.804 219 N CB -0.302 38.137 38.487 -0.080 0.000 1.135 219 N HN 0.507 nan 8.380 nan 0.000 0.565 220 K N 0.041 120.370 120.400 -0.119 0.000 2.842 220 K HA 0.289 4.661 4.320 0.086 0.000 0.176 220 K C -2.555 174.071 176.600 0.043 0.000 1.080 220 K CA -1.238 54.958 56.287 -0.151 0.000 0.954 220 K CB 1.373 33.841 32.500 -0.053 0.000 1.203 220 K HN 0.147 nan 8.250 nan 0.000 0.611 221 P HA 0.073 nan 4.420 nan 0.000 0.274 221 P C 0.438 177.775 177.300 0.062 0.000 1.256 221 P CA -0.211 62.946 63.100 0.095 0.000 0.795 221 P CB 0.778 32.527 31.700 0.083 0.000 1.038 222 G N -0.314 108.482 108.800 -0.007 0.000 2.491 222 G HA2 0.385 4.396 3.960 0.086 0.000 0.242 222 G HA3 0.385 4.396 3.960 0.086 0.000 0.242 222 G C -0.502 173.992 174.900 -0.677 0.000 1.266 222 G CA -0.312 44.589 45.100 -0.332 0.000 0.844 222 G HN 0.331 nan 8.290 nan 0.000 0.571 223 V N 2.139 121.340 119.914 -1.189 0.000 2.459 223 V HA 0.483 4.655 4.120 0.086 0.000 0.295 223 V C -0.944 174.343 176.094 -1.345 0.000 1.029 223 V CA -0.662 60.877 62.300 -1.267 0.000 0.874 223 V CB 1.062 31.718 31.823 -1.946 0.000 0.985 223 V HN 0.636 nan 8.190 nan 0.000 0.438 224 Y N 0.642 120.519 120.300 -0.704 0.000 2.462 224 Y HA 0.478 5.079 4.550 0.084 0.000 0.346 224 Y C 0.755 176.362 175.900 -0.488 0.000 0.976 224 Y CA -0.871 56.829 58.100 -0.667 0.000 1.044 224 Y CB 1.914 39.714 38.460 -1.099 0.000 1.230 224 Y HN 0.555 nan 8.280 nan 0.000 0.455 225 T N 2.655 117.187 114.554 -0.037 0.000 2.888 225 T HA 0.044 4.445 4.350 0.086 0.000 0.301 225 T C 0.087 174.938 174.700 0.252 0.000 1.001 225 T CA -0.388 61.771 62.100 0.098 0.000 1.147 225 T CB 0.146 69.054 68.868 0.067 0.000 0.931 225 T HN 0.394 nan 8.240 nan 0.000 0.541 226 K N 3.855 124.492 120.400 0.396 0.000 2.171 226 K HA 0.216 4.587 4.320 0.086 0.000 0.274 226 K C 1.027 177.894 176.600 0.444 0.000 1.110 226 K CA -0.325 56.269 56.287 0.510 0.000 0.952 226 K CB -0.167 32.578 32.500 0.409 0.000 1.309 226 K HN 0.392 nan 8.250 nan 0.000 0.414 227 V N 3.237 123.392 119.914 0.402 0.000 2.469 227 V HA -0.350 3.821 4.120 0.086 0.000 0.251 227 V C 2.332 178.599 176.094 0.288 0.000 1.064 227 V CA 1.875 64.399 62.300 0.373 0.000 1.066 227 V CB -0.955 31.014 31.823 0.243 0.000 0.667 227 V HN 1.004 nan 8.190 nan 0.000 0.461 228 c N 0.613 119.310 118.600 0.162 0.000 2.410 228 c HA -0.123 4.498 4.570 0.086 0.000 0.281 228 c C 2.374 176.476 174.090 0.021 0.000 1.318 228 c CA 0.723 57.095 56.329 0.072 0.000 1.776 228 c CB -1.701 40.820 42.510 0.017 0.000 1.942 228 c HN 0.574 nan 8.230 nan 0.000 0.508 229 N N 0.504 119.171 118.700 -0.056 0.000 2.443 229 N HA -0.045 4.746 4.740 0.086 0.000 0.184 229 N C 0.874 176.129 175.510 -0.425 0.000 1.037 229 N CA 1.297 54.157 53.050 -0.316 0.000 0.896 229 N CB -0.465 37.680 38.487 -0.570 0.000 0.959 229 N HN 0.782 nan 8.380 nan 0.000 0.442 230 Y N -1.230 119.153 120.300 0.138 0.000 2.481 230 Y HA 0.270 4.872 4.550 0.087 0.000 0.247 230 Y C 1.823 177.883 175.900 0.267 0.000 1.151 230 Y CA -0.302 57.948 58.100 0.250 0.000 1.238 230 Y CB 0.185 38.822 38.460 0.296 0.000 1.179 230 Y HN -0.205 nan 8.280 nan 0.000 0.524 231 V N -0.737 119.317 119.914 0.234 0.000 2.332 231 V HA -0.312 3.859 4.120 0.086 0.000 0.248 231 V C 2.471 178.632 176.094 0.111 0.000 1.055 231 V CA 2.353 64.740 62.300 0.145 0.000 1.038 231 V CB -0.642 31.227 31.823 0.077 0.000 0.651 231 V HN 0.462 nan 8.190 nan 0.000 0.450 232 S N -1.321 114.450 115.700 0.119 0.000 2.359 232 S HA -0.292 4.229 4.470 0.086 0.000 0.224 232 S C 1.673 176.352 174.600 0.131 0.000 1.035 232 S CA 2.220 60.478 58.200 0.096 0.000 1.018 232 S CB -0.494 62.761 63.200 0.092 0.000 0.876 232 S HN 0.748 nan 8.310 nan 0.000 0.448 233 W N 1.755 123.089 121.300 0.057 0.000 2.358 233 W HA -0.029 4.682 4.660 0.085 0.000 0.303 233 W C 1.739 178.259 176.519 0.001 0.000 1.208 233 W CA 1.381 58.761 57.345 0.057 0.000 1.274 233 W CB -0.551 29.014 29.460 0.175 0.000 1.138 233 W HN 0.313 nan 8.180 nan 0.000 0.515 234 I N 0.965 121.471 120.570 -0.108 0.000 2.142 234 I HA -0.358 3.864 4.170 0.086 0.000 0.240 234 I C 2.456 178.305 176.117 -0.447 0.000 1.078 234 I CA 1.873 62.912 61.300 -0.434 0.000 1.343 234 I CB -0.644 37.280 38.000 -0.127 0.000 1.046 234 I HN -0.061 nan 8.210 nan 0.000 0.405 235 K N 0.501 120.757 120.400 -0.239 0.000 2.057 235 K HA -0.256 4.115 4.320 0.086 0.000 0.207 235 K C 2.131 178.580 176.600 -0.251 0.000 1.049 235 K CA 1.907 58.063 56.287 -0.219 0.000 0.931 235 K CB -0.215 32.218 32.500 -0.111 0.000 0.714 235 K HN 0.433 nan 8.250 nan 0.000 0.440 236 Q N 0.273 119.941 119.800 -0.219 0.000 2.172 236 Q HA -0.051 4.341 4.340 0.086 0.000 0.200 236 Q C 1.716 177.547 176.000 -0.281 0.000 0.964 236 Q CA 1.829 57.520 55.803 -0.187 0.000 0.855 236 Q CB -0.575 28.107 28.738 -0.094 0.000 0.918 236 Q HN -0.007 nan 8.270 nan 0.000 0.444 237 T N 1.250 115.515 114.554 -0.481 0.000 2.708 237 T HA -0.029 4.373 4.350 0.086 0.000 0.266 237 T C 1.778 176.123 174.700 -0.591 0.000 1.037 237 T CA 1.454 63.207 62.100 -0.578 0.000 1.146 237 T CB -0.280 68.004 68.868 -0.973 0.000 0.865 237 T HN 0.257 nan 8.240 nan 0.000 0.435 238 I N 1.427 121.524 120.570 -0.789 0.000 2.208 238 I HA -0.205 4.016 4.170 0.086 0.000 0.245 238 I C 2.836 178.747 176.117 -0.343 0.000 1.097 238 I CA 1.133 61.908 61.300 -0.874 0.000 1.363 238 I CB -0.432 37.009 38.000 -0.931 0.000 1.051 238 I HN 0.194 nan 8.210 nan 0.000 0.413 239 A N -0.723 121.945 122.820 -0.254 0.000 2.070 239 A HA -0.115 4.256 4.320 0.086 0.000 0.220 239 A C 2.163 179.708 177.584 -0.065 0.000 1.159 239 A CA 1.762 53.726 52.037 -0.122 0.000 0.656 239 A CB -0.273 18.663 19.000 -0.107 0.000 0.800 239 A HN 0.389 nan 8.150 nan 0.000 0.453 240 S N -0.442 115.211 115.700 -0.077 0.000 2.650 240 S HA 0.236 4.757 4.470 0.086 0.000 0.240 240 S C 0.142 174.759 174.600 0.029 0.000 1.007 240 S CA -0.621 57.566 58.200 -0.022 0.000 0.984 240 S CB 0.003 63.184 63.200 -0.032 0.000 0.910 240 S HN 0.575 nan 8.310 nan 0.000 0.509 241 N N 0.000 118.751 118.700 0.085 0.000 1.763 241 N HA 0.000 4.791 4.740 0.086 0.000 0.220 241 N CA 0.000 53.182 53.050 0.221 0.000 0.885 241 N CB 0.000 38.670 38.487 0.305 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667