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 1nt1_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKEXXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQFG 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.111 174.090 0.036 0.000 1.270 1 c CA 0.000 56.311 56.329 -0.030 0.000 1.963 1 c CB 0.000 42.443 42.510 -0.111 0.000 2.134 2 G N 1.233 110.106 108.800 0.121 0.000 2.184 2 G HA2 -0.199 3.732 3.960 -0.049 0.000 0.264 2 G HA3 -0.199 3.732 3.960 -0.049 0.000 0.264 2 G C -0.300 174.816 174.900 0.360 0.000 0.975 2 G CA 0.663 45.848 45.100 0.141 0.000 0.642 2 G HN 1.385 nan 8.290 nan 0.000 0.536 3 L N 1.295 122.699 121.223 0.301 0.000 2.276 3 L HA 0.492 4.803 4.340 -0.049 0.000 0.286 3 L C 0.869 177.721 176.870 -0.029 0.000 1.024 3 L CA -0.875 54.072 54.840 0.178 0.000 0.826 3 L CB 1.166 43.286 42.059 0.101 0.000 1.211 3 L HN 0.080 nan 8.230 nan 0.000 0.422 4 R N 3.960 124.512 120.500 0.086 0.000 2.347 4 R HA 0.135 4.446 4.340 -0.049 0.000 0.304 4 R C -1.596 174.630 176.300 -0.124 0.000 1.072 4 R CA -1.543 54.520 56.100 -0.061 0.000 0.980 4 R CB 0.588 30.937 30.300 0.081 0.000 0.986 4 R HN 0.305 nan 8.270 nan 0.000 0.448 5 P HA -0.173 nan 4.420 nan 0.000 0.216 5 P C 0.575 177.745 177.300 -0.216 0.000 1.150 5 P CA 1.354 64.318 63.100 -0.227 0.000 0.843 5 P CB 0.237 31.786 31.700 -0.252 0.000 0.787 6 L N -4.208 116.863 121.223 -0.255 0.000 2.592 6 L HA 0.148 4.459 4.340 -0.049 0.000 0.227 6 L C 1.091 177.502 176.870 -0.765 0.000 1.127 6 L CA 0.292 54.842 54.840 -0.483 0.000 0.884 6 L CB -0.145 41.563 42.059 -0.585 0.000 1.065 6 L HN -0.031 nan 8.230 nan 0.000 0.457 7 F N -0.926 118.976 119.950 -0.081 0.000 1.996 7 F HA 0.139 4.635 4.527 -0.053 0.000 0.222 7 F C 2.086 177.888 175.800 0.004 0.000 1.203 7 F CA -0.358 57.628 58.000 -0.023 0.000 1.296 7 F CB -0.271 38.735 39.000 0.010 0.000 1.782 7 F HN -0.317 nan 8.300 nan 0.000 0.334 8 E N 1.214 121.569 120.200 0.258 0.000 2.086 8 E HA -0.221 4.099 4.350 -0.049 0.000 0.200 8 E C 1.675 178.316 176.600 0.067 0.000 1.012 8 E CA 1.830 58.323 56.400 0.156 0.000 0.812 8 E CB -0.320 29.482 29.700 0.169 0.000 0.743 8 E HN 0.275 nan 8.360 nan 0.000 0.453 9 K N 0.024 120.439 120.400 0.024 0.000 2.362 9 K HA -0.060 4.231 4.320 -0.049 0.000 0.200 9 K C 1.288 177.871 176.600 -0.030 0.000 1.046 9 K CA 0.869 57.147 56.287 -0.017 0.000 0.952 9 K CB 0.088 32.556 32.500 -0.054 0.000 0.753 9 K HN 0.039 nan 8.250 nan 0.000 0.466 10 K N -0.388 119.988 120.400 -0.039 0.000 2.374 10 K HA 0.102 4.392 4.320 -0.049 0.000 0.202 10 K C 0.154 176.740 176.600 -0.023 0.000 1.040 10 K CA 0.015 56.271 56.287 -0.052 0.000 1.085 10 K CB 1.045 33.482 32.500 -0.105 0.000 0.873 10 K HN -0.108 nan 8.250 nan 0.000 0.539 11 S N 1.018 116.724 115.700 0.009 0.000 3.748 11 S HA -0.121 4.320 4.470 -0.049 0.000 0.329 11 S C -0.301 174.325 174.600 0.042 0.000 1.104 11 S CA 0.183 58.400 58.200 0.029 0.000 0.954 11 S CB -1.381 61.827 63.200 0.014 0.000 0.910 11 S HN 0.254 nan 8.310 nan 0.000 0.494 12 L N 1.310 122.571 121.223 0.063 0.000 2.317 12 L HA 0.617 4.928 4.340 -0.049 0.000 0.281 12 L C 0.799 177.826 176.870 0.261 0.000 1.024 12 L CA -0.771 54.128 54.840 0.098 0.000 0.810 12 L CB 1.408 43.460 42.059 -0.012 0.000 1.240 12 L HN 0.287 nan 8.230 nan 0.000 0.427 13 E N 1.675 122.010 120.200 0.226 0.000 2.700 13 E HA 0.708 5.029 4.350 -0.049 0.000 0.253 13 E C -0.379 176.376 176.600 0.258 0.000 1.175 13 E CA -0.468 56.064 56.400 0.220 0.000 1.010 13 E CB 1.549 31.317 29.700 0.115 0.000 1.284 13 E HN 0.439 nan 8.360 nan 0.000 0.557 17 V N 5.704 125.654 119.914 0.060 0.000 2.435 17 V HA 0.500 4.591 4.120 -0.049 0.000 0.290 17 V C 0.722 176.849 176.094 0.055 0.000 1.030 17 V CA -0.289 62.043 62.300 0.054 0.000 0.881 17 V CB 1.487 33.343 31.823 0.055 0.000 0.983 17 V HN 0.871 nan 8.190 nan 0.000 0.445 18 E N 1.545 121.770 120.200 0.042 0.000 3.286 18 E HA -0.181 4.140 4.350 -0.049 0.000 0.292 18 E C 0.679 177.302 176.600 0.039 0.000 0.928 18 E CA 1.066 57.488 56.400 0.037 0.000 0.982 18 E CB -1.218 28.506 29.700 0.040 0.000 1.500 18 E HN 0.983 nan 8.360 nan 0.000 0.441 19 G N 0.061 108.882 108.800 0.035 0.000 2.531 19 G HA2 0.622 4.553 3.960 -0.049 0.000 0.253 19 G HA3 0.622 4.553 3.960 -0.049 0.000 0.253 19 G C 0.085 174.992 174.900 0.013 0.000 1.439 19 G CA 0.474 45.590 45.100 0.026 0.000 1.056 19 G HN 0.403 nan 8.290 nan 0.000 0.555 20 S N -1.465 114.235 115.700 -0.000 0.000 2.638 20 S HA 0.442 4.883 4.470 -0.049 0.000 0.274 20 S C -1.562 173.030 174.600 -0.013 0.000 1.157 20 S CA -0.916 57.284 58.200 -0.000 0.000 0.826 20 S CB 1.956 65.160 63.200 0.005 0.000 1.139 20 S HN 0.435 nan 8.310 nan 0.000 0.474 21 D N 1.558 121.959 120.400 0.001 0.000 2.455 21 D HA 0.451 5.062 4.640 -0.049 0.000 0.241 21 D C 0.612 176.924 176.300 0.021 0.000 1.138 21 D CA 0.373 54.377 54.000 0.005 0.000 0.877 21 D CB 1.026 41.852 40.800 0.043 0.000 1.187 21 D HN 0.835 nan 8.370 nan 0.000 0.451 22 A N 2.880 125.710 122.820 0.017 0.000 2.366 22 A HA 0.165 4.456 4.320 -0.049 0.000 0.249 22 A C 0.523 178.192 177.584 0.142 0.000 1.084 22 A CA -0.323 51.729 52.037 0.026 0.000 0.794 22 A CB 0.432 19.412 19.000 -0.033 0.000 1.034 22 A HN 0.535 nan 8.150 nan 0.000 0.491 23 E N 0.384 120.618 120.200 0.055 0.000 2.318 23 E HA 0.279 4.600 4.350 -0.049 0.000 0.265 23 E C -0.313 176.316 176.600 0.048 0.000 1.069 23 E CA -0.691 55.759 56.400 0.082 0.000 0.893 23 E CB 0.686 30.473 29.700 0.146 0.000 1.076 23 E HN 0.463 nan 8.360 nan 0.000 0.414 24 I N 1.857 122.402 120.570 -0.043 0.000 2.683 24 I HA -0.028 4.113 4.170 -0.049 0.000 0.286 24 I C 1.502 177.679 176.117 0.099 0.000 1.175 24 I CA 1.046 62.283 61.300 -0.105 0.000 1.429 24 I CB -0.385 37.545 38.000 -0.118 0.000 1.371 24 I HN 0.934 nan 8.210 nan 0.000 0.569 25 G N 5.371 114.235 108.800 0.107 0.000 2.168 25 G HA2 -0.361 3.570 3.960 -0.049 0.000 0.263 25 G HA3 -0.361 3.570 3.960 -0.049 0.000 0.263 25 G C 1.025 175.973 174.900 0.080 0.000 0.977 25 G CA 0.672 45.824 45.100 0.086 0.000 0.659 25 G HN 0.627 nan 8.290 nan 0.000 0.533 26 M N 0.104 119.686 119.600 -0.030 0.000 2.213 26 M HA 0.086 4.537 4.480 -0.049 0.000 0.263 26 M C 0.791 176.700 176.300 -0.652 0.000 1.062 26 M CA 2.047 57.111 55.300 -0.393 0.000 1.105 26 M CB 0.154 32.552 32.600 -0.337 0.000 1.385 26 M HN 0.200 nan 8.290 nan 0.000 0.417 27 S N 0.691 115.997 115.700 -0.656 0.000 2.204 27 S HA 0.280 4.721 4.470 -0.049 0.000 0.147 27 S C -1.996 171.953 174.600 -1.086 0.000 1.711 27 S CA -1.001 56.531 58.200 -1.113 0.000 1.274 27 S CB 0.901 63.705 63.200 -0.659 0.000 1.257 27 S HN 0.300 nan 8.310 nan 0.000 0.404 28 P HA -0.047 nan 4.420 nan 0.000 0.231 28 P C 0.460 177.566 177.300 -0.323 0.000 1.158 28 P CA 0.680 63.470 63.100 -0.517 0.000 0.763 28 P CB -0.266 31.226 31.700 -0.346 0.000 0.805 29 W N -1.044 120.249 121.300 -0.012 0.000 3.211 29 W HA 0.409 5.045 4.660 -0.040 0.000 0.292 29 W C 0.632 177.176 176.519 0.042 0.000 1.268 29 W CA -0.619 56.730 57.345 0.007 0.000 1.702 29 W CB -1.424 28.026 29.460 -0.015 0.000 1.092 29 W HN -0.180 nan 8.180 nan 0.000 0.643 30 Q N 2.440 122.244 119.800 0.007 0.000 2.274 30 Q HA 0.272 4.582 4.340 -0.049 0.000 0.280 30 Q C -0.748 175.381 176.000 0.214 0.000 1.047 30 Q CA 0.372 56.237 55.803 0.102 0.000 0.907 30 Q CB 0.765 29.440 28.738 -0.105 0.000 1.171 30 Q HN 0.124 nan 8.270 nan 0.000 0.381 31 V N 5.833 125.912 119.914 0.275 0.000 2.680 31 V HA 0.450 4.541 4.120 -0.049 0.000 0.309 31 V C -0.334 175.982 176.094 0.369 0.000 1.052 31 V CA -0.885 61.588 62.300 0.288 0.000 0.908 31 V CB 1.894 33.854 31.823 0.228 0.000 1.001 31 V HN 0.948 nan 8.190 nan 0.000 0.431 32 M N 4.899 124.677 119.600 0.296 0.000 2.149 32 M HA 0.541 4.992 4.480 -0.049 0.000 0.342 32 M C -1.456 174.949 176.300 0.176 0.000 1.068 32 M CA -0.533 54.905 55.300 0.230 0.000 0.991 32 M CB 1.015 33.541 32.600 -0.124 0.000 1.596 32 M HN 0.554 nan 8.290 nan 0.000 0.439 33 L N 5.657 126.994 121.223 0.191 0.000 2.313 33 L HA 0.371 4.682 4.340 -0.049 0.000 0.282 33 L C -1.195 175.793 176.870 0.197 0.000 1.092 33 L CA -0.146 54.790 54.840 0.161 0.000 0.831 33 L CB 0.583 42.712 42.059 0.116 0.000 1.159 33 L HN 0.653 nan 8.230 nan 0.000 0.442 34 F N 4.553 124.504 119.950 0.002 0.000 2.507 34 F HA 0.500 5.010 4.527 -0.028 0.000 0.325 34 F C 0.314 176.106 175.800 -0.012 0.000 1.116 34 F CA -0.586 57.404 58.000 -0.018 0.000 0.930 34 F CB 1.317 40.296 39.000 -0.034 0.000 1.146 34 F HN 0.389 nan 8.300 nan 0.000 0.447 35 R N 1.539 121.686 120.500 -0.588 0.000 2.523 35 R HA 0.501 4.812 4.340 -0.049 0.000 0.223 35 R C -0.418 175.583 176.300 -0.498 0.000 1.280 35 R CA -0.614 55.236 56.100 -0.416 0.000 1.047 35 R CB 0.806 30.911 30.300 -0.325 0.000 1.650 35 R HN 0.671 nan 8.270 nan 0.000 0.545 36 S N 2.662 118.296 115.700 -0.111 0.000 2.466 36 S HA 0.137 4.578 4.470 -0.049 0.000 0.286 36 S C -1.901 172.644 174.600 -0.092 0.000 1.221 36 S CA -1.010 57.136 58.200 -0.090 0.000 1.091 36 S CB 0.502 63.670 63.200 -0.053 0.000 0.956 36 S HN 0.388 nan 8.310 nan 0.000 0.501 37 P HA 0.115 nan 4.420 nan 0.000 0.274 37 P C -0.731 176.453 177.300 -0.193 0.000 1.237 37 P CA -0.578 62.458 63.100 -0.106 0.000 0.793 37 P CB 0.528 32.178 31.700 -0.083 0.000 0.977 38 Q N 1.600 121.293 119.800 -0.178 0.000 2.262 38 Q HA 0.118 4.429 4.340 -0.049 0.000 0.272 38 Q C 0.329 176.055 176.000 -0.457 0.000 1.076 38 Q CA 0.674 56.270 55.803 -0.345 0.000 0.905 38 Q CB 0.367 29.135 28.738 0.049 0.000 1.182 38 Q HN 0.572 nan 8.270 nan 0.000 0.390 39 E N 1.017 120.671 120.200 -0.910 0.000 2.388 39 E HA 0.328 4.649 4.350 -0.049 0.000 0.280 39 E C -1.382 174.953 176.600 -0.440 0.000 1.019 39 E CA -1.012 55.104 56.400 -0.473 0.000 0.806 39 E CB 0.805 30.367 29.700 -0.230 0.000 1.246 39 E HN 0.278 nan 8.360 nan 0.000 0.443 40 L N 3.256 124.445 121.223 -0.057 0.000 2.433 40 L HA 0.163 4.474 4.340 -0.049 0.000 0.275 40 L C -0.119 176.766 176.870 0.025 0.000 1.128 40 L CA 0.154 55.038 54.840 0.074 0.000 0.875 40 L CB 0.220 42.343 42.059 0.107 0.000 1.171 40 L HN 0.811 nan 8.230 nan 0.000 0.463 41 L N 3.816 125.059 121.223 0.033 0.000 2.121 41 L HA 0.151 4.461 4.340 -0.049 0.000 0.200 41 L C 0.535 177.450 176.870 0.076 0.000 1.077 41 L CA 0.488 55.345 54.840 0.029 0.000 0.766 41 L CB 0.010 42.074 42.059 0.008 0.000 0.931 41 L HN 0.643 nan 8.230 nan 0.000 0.452 42 c N -2.281 116.385 118.600 0.110 0.000 3.272 42 c HA 0.622 5.163 4.570 -0.049 0.000 0.363 42 c C 0.365 174.576 174.090 0.201 0.000 1.514 42 c CA -0.871 55.536 56.329 0.130 0.000 1.185 42 c CB 1.002 43.548 42.510 0.060 0.000 1.716 42 c HN 0.465 nan 8.230 nan 0.000 0.440 43 G N -0.241 108.682 108.800 0.205 0.000 2.552 43 G HA2 0.904 4.834 3.960 -0.049 0.000 0.318 43 G HA3 0.904 4.834 3.960 -0.049 0.000 0.318 43 G C -0.745 174.275 174.900 0.200 0.000 1.240 43 G CA 0.378 45.632 45.100 0.257 0.000 1.002 43 G HN 1.654 nan 8.290 nan 0.000 0.493 44 A N -1.030 121.919 122.820 0.216 0.000 2.467 44 A HA 0.852 5.143 4.320 -0.049 0.000 0.301 44 A C -0.496 177.222 177.584 0.222 0.000 1.126 44 A CA 0.199 52.354 52.037 0.197 0.000 0.632 44 A CB 0.937 20.048 19.000 0.185 0.000 1.331 44 A HN 2.161 nan 8.150 nan 0.000 0.482 45 S N -0.787 115.046 115.700 0.222 0.000 2.546 45 S HA 0.679 5.120 4.470 -0.049 0.000 0.274 45 S C -1.348 173.394 174.600 0.236 0.000 1.121 45 S CA -0.548 57.802 58.200 0.250 0.000 0.887 45 S CB 1.422 64.757 63.200 0.224 0.000 1.094 45 S HN 1.839 nan 8.310 nan 0.000 0.474 46 L N 3.227 124.606 121.223 0.260 0.000 2.260 46 L HA 0.556 4.867 4.340 -0.049 0.000 0.289 46 L C 0.573 177.552 176.870 0.181 0.000 1.057 46 L CA -0.422 54.554 54.840 0.226 0.000 0.811 46 L CB 0.485 42.673 42.059 0.216 0.000 1.184 46 L HN 0.864 nan 8.230 nan 0.000 0.429 47 I N 1.075 121.754 120.570 0.182 0.000 4.070 47 I HA 0.383 4.524 4.170 -0.049 0.000 0.328 47 I C 0.450 176.647 176.117 0.134 0.000 1.298 47 I CA 0.289 61.664 61.300 0.125 0.000 1.173 47 I CB 0.036 38.105 38.000 0.115 0.000 1.051 47 I HN 0.603 nan 8.210 nan 0.000 0.409 48 S N 0.600 116.434 115.700 0.224 0.000 2.724 48 S HA 0.186 4.627 4.470 -0.049 0.000 0.278 48 S C -0.163 174.667 174.600 0.383 0.000 1.190 48 S CA -0.002 58.371 58.200 0.288 0.000 0.860 48 S CB 0.909 64.295 63.200 0.309 0.000 1.206 48 S HN 0.266 nan 8.310 nan 0.000 0.507 49 D N -0.441 120.205 120.400 0.410 0.000 2.363 49 D HA 0.105 4.716 4.640 -0.049 0.000 0.220 49 D C 1.168 177.558 176.300 0.150 0.000 0.994 49 D CA 0.473 54.647 54.000 0.290 0.000 0.890 49 D CB -0.092 40.705 40.800 -0.004 0.000 0.906 49 D HN 0.390 nan 8.370 nan 0.000 0.530 50 R N -1.637 118.956 120.500 0.153 0.000 2.517 50 R HA 0.257 4.568 4.340 -0.049 0.000 0.265 50 R C -1.040 175.134 176.300 -0.211 0.000 0.921 50 R CA -0.158 55.906 56.100 -0.062 0.000 1.054 50 R CB 0.366 30.582 30.300 -0.139 0.000 1.340 50 R HN 0.014 nan 8.270 nan 0.000 0.551 51 W N -0.279 121.087 121.300 0.111 0.000 2.666 51 W HA 0.622 5.253 4.660 -0.048 0.000 0.334 51 W C -0.855 175.736 176.519 0.119 0.000 1.051 51 W CA -0.825 56.584 57.345 0.107 0.000 1.224 51 W CB 1.851 31.361 29.460 0.084 0.000 1.405 51 W HN -0.404 nan 8.180 nan 0.000 0.513 52 V N 4.260 124.400 119.914 0.377 0.000 2.604 52 V HA 0.449 4.540 4.120 -0.049 0.000 0.305 52 V C -1.017 175.253 176.094 0.292 0.000 1.043 52 V CA -1.080 61.389 62.300 0.281 0.000 0.888 52 V CB 1.656 33.603 31.823 0.207 0.000 0.995 52 V HN 0.353 nan 8.190 nan 0.000 0.429 53 L N 4.244 125.616 121.223 0.248 0.000 2.307 53 L HA 0.874 5.185 4.340 -0.049 0.000 0.284 53 L C -0.076 176.915 176.870 0.202 0.000 1.023 53 L CA 0.879 55.860 54.840 0.235 0.000 0.810 53 L CB 1.780 43.966 42.059 0.212 0.000 1.231 53 L HN 0.856 nan 8.230 nan 0.000 0.423 54 T N 2.951 117.615 114.554 0.185 0.000 2.754 54 T HA 0.808 5.129 4.350 -0.049 0.000 0.296 54 T C -1.292 173.457 174.700 0.083 0.000 1.205 54 T CA -0.084 62.092 62.100 0.127 0.000 1.009 54 T CB 1.286 70.213 68.868 0.097 0.000 1.368 54 T HN 0.831 nan 8.240 nan 0.000 0.509 55 A N 0.794 123.611 122.820 -0.004 0.000 2.331 55 A HA 0.683 4.974 4.320 -0.049 0.000 0.283 55 A C 1.476 178.951 177.584 -0.181 0.000 1.142 55 A CA 0.258 52.252 52.037 -0.073 0.000 0.812 55 A CB 0.176 19.082 19.000 -0.156 0.000 1.074 55 A HN 1.177 nan 8.150 nan 0.000 0.497 56 A N 1.493 124.172 122.820 -0.236 0.000 2.019 56 A HA -0.160 4.130 4.320 -0.049 0.000 0.219 56 A C 1.754 179.110 177.584 -0.380 0.000 1.164 56 A CA 1.733 53.511 52.037 -0.431 0.000 0.644 56 A CB -0.950 17.498 19.000 -0.920 0.000 0.805 56 A HN 1.085 nan 8.150 nan 0.000 0.449 57 H N -2.104 116.844 119.070 -0.203 0.000 2.546 57 H HA -0.052 4.475 4.556 -0.048 0.000 0.277 57 H C 1.709 177.059 175.328 0.037 0.000 1.004 57 H CA 1.290 57.365 56.048 0.046 0.000 1.231 57 H CB -0.683 29.192 29.762 0.188 0.000 1.382 57 H HN 0.418 nan 8.280 nan 0.000 0.580 58 c N 1.221 119.640 118.600 -0.302 0.000 2.448 58 c HA 0.199 4.740 4.570 -0.049 0.000 0.280 58 c C 1.475 175.532 174.090 -0.056 0.000 1.398 58 c CA -0.099 56.128 56.329 -0.171 0.000 1.774 58 c CB -0.716 41.685 42.510 -0.181 0.000 1.888 58 c HN 0.346 nan 8.230 nan 0.000 0.519 59 L N 0.132 121.322 121.223 -0.055 0.000 2.331 59 L HA 0.476 4.787 4.340 -0.049 0.000 0.268 59 L C 0.571 177.428 176.870 -0.020 0.000 1.015 59 L CA -0.151 54.670 54.840 -0.031 0.000 0.807 59 L CB 1.252 43.293 42.059 -0.029 0.000 1.293 59 L HN 0.101 nan 8.230 nan 0.000 0.451 60 T N -3.696 110.835 114.554 -0.038 0.000 2.948 60 T HA 0.305 4.626 4.350 -0.049 0.000 0.285 60 T C 0.703 175.378 174.700 -0.042 0.000 1.019 60 T CA -0.691 61.383 62.100 -0.043 0.000 1.013 60 T CB 1.752 70.594 68.868 -0.043 0.000 1.117 60 T HN 0.533 nan 8.240 nan 0.000 0.533 61 E N 1.045 121.214 120.200 -0.053 0.000 2.086 61 E HA -0.213 4.108 4.350 -0.049 0.000 0.205 61 E C 1.751 178.331 176.600 -0.033 0.000 1.027 61 E CA 2.164 58.534 56.400 -0.049 0.000 0.830 61 E CB -0.676 28.984 29.700 -0.066 0.000 0.751 61 E HN 0.766 nan 8.360 nan 0.000 0.456 62 N N 0.314 118.994 118.700 -0.033 0.000 2.609 62 N HA -0.077 4.634 4.740 -0.049 0.000 0.190 62 N C 0.230 175.727 175.510 -0.021 0.000 1.157 62 N CA 0.761 53.796 53.050 -0.024 0.000 0.918 62 N CB 0.203 38.675 38.487 -0.025 0.000 0.978 62 N HN 0.159 nan 8.380 nan 0.000 0.448 63 D N -0.348 120.037 120.400 -0.026 0.000 2.354 63 D HA 0.121 4.732 4.640 -0.049 0.000 0.209 63 D C 0.206 176.490 176.300 -0.027 0.000 1.015 63 D CA 0.441 54.423 54.000 -0.031 0.000 0.867 63 D CB 0.606 41.383 40.800 -0.038 0.000 0.933 63 D HN 0.223 nan 8.370 nan 0.000 0.520 64 L N -0.107 121.111 121.223 -0.009 0.000 2.283 64 L HA 0.550 4.861 4.340 -0.049 0.000 0.259 64 L C -0.571 176.330 176.870 0.051 0.000 1.027 64 L CA -0.925 53.924 54.840 0.015 0.000 0.828 64 L CB 2.324 44.394 42.059 0.017 0.000 1.380 64 L HN -0.314 nan 8.230 nan 0.000 0.425 65 L N 1.074 122.360 121.223 0.105 0.000 2.422 65 L HA 0.580 4.891 4.340 -0.049 0.000 0.264 65 L C -1.124 175.832 176.870 0.143 0.000 0.984 65 L CA -0.815 54.105 54.840 0.132 0.000 0.819 65 L CB 2.670 44.849 42.059 0.201 0.000 1.330 65 L HN 0.212 nan 8.230 nan 0.000 0.410 66 V N 3.406 123.381 119.914 0.101 0.000 2.370 66 V HA 0.440 4.531 4.120 -0.049 0.000 0.283 66 V C -0.209 175.931 176.094 0.076 0.000 1.023 66 V CA -0.472 61.888 62.300 0.101 0.000 0.857 66 V CB 1.657 33.534 31.823 0.091 0.000 0.985 66 V HN 0.652 nan 8.190 nan 0.000 0.443 67 R N 6.196 126.732 120.500 0.060 0.000 2.310 67 R HA 0.656 4.967 4.340 -0.049 0.000 0.324 67 R C -1.037 175.294 176.300 0.052 0.000 0.955 67 R CA -0.401 55.701 56.100 0.005 0.000 0.830 67 R CB 1.535 31.764 30.300 -0.119 0.000 1.154 67 R HN 0.584 nan 8.270 nan 0.000 0.458 68 I N 0.695 121.304 120.570 0.066 0.000 2.493 68 I HA 0.454 4.595 4.170 -0.049 0.000 0.298 68 I C 1.006 177.177 176.117 0.089 0.000 0.998 68 I CA -0.543 60.823 61.300 0.110 0.000 1.137 68 I CB 2.040 40.119 38.000 0.132 0.000 1.310 68 I HN 0.892 nan 8.210 nan 0.000 0.445 69 G N 3.595 112.467 108.800 0.120 0.000 2.159 69 G HA2 -0.194 3.737 3.960 -0.049 0.000 0.227 69 G HA3 -0.194 3.737 3.960 -0.049 0.000 0.227 69 G C 0.102 175.048 174.900 0.076 0.000 0.986 69 G CA -0.522 44.644 45.100 0.110 0.000 0.651 69 G HN 0.587 nan 8.290 nan 0.000 0.523 70 K N -1.013 119.467 120.400 0.133 0.000 2.168 70 K HA 0.591 4.882 4.320 -0.049 0.000 0.258 70 K C 0.742 177.562 176.600 0.367 0.000 1.010 70 K CA -0.079 56.304 56.287 0.160 0.000 0.929 70 K CB 1.091 33.608 32.500 0.029 0.000 0.998 70 K HN 0.326 nan 8.250 nan 0.000 0.479 71 H N -0.524 118.663 119.070 0.195 0.000 1.955 71 H HA 0.097 4.612 4.556 -0.069 0.000 0.196 71 H C 0.014 175.542 175.328 0.333 0.000 0.891 71 H CA 0.225 56.413 56.048 0.233 0.000 1.001 71 H CB 0.347 30.147 29.762 0.065 0.000 1.195 71 H HN 0.472 nan 8.280 nan 0.000 0.384 72 S N 0.869 116.640 115.700 0.118 0.000 2.548 72 S HA 0.118 4.559 4.470 -0.049 0.000 0.277 72 S C 1.444 175.969 174.600 -0.126 0.000 1.315 72 S CA -0.263 57.940 58.200 0.005 0.000 1.050 72 S CB 0.962 64.159 63.200 -0.005 0.000 0.918 72 S HN 0.544 nan 8.310 nan 0.000 0.497 73 R N 2.178 122.581 120.500 -0.163 0.000 2.066 73 R HA -0.079 4.232 4.340 -0.049 0.000 0.232 73 R C 1.886 177.976 176.300 -0.350 0.000 1.131 73 R CA 2.198 58.011 56.100 -0.478 0.000 0.955 73 R CB -0.786 29.411 30.300 -0.172 0.000 0.851 73 R HN 0.848 nan 8.270 nan 0.000 0.432 74 T N -1.390 113.064 114.554 -0.166 0.000 3.037 74 T HA 0.247 4.568 4.350 -0.049 0.000 0.251 74 T C 0.497 175.141 174.700 -0.093 0.000 1.079 74 T CA -0.431 61.606 62.100 -0.106 0.000 1.067 74 T CB 0.149 68.995 68.868 -0.036 0.000 0.948 74 T HN -0.026 nan 8.240 nan 0.000 0.496 75 R N 1.273 121.716 120.500 -0.094 0.000 2.357 75 R HA 0.441 4.752 4.340 -0.049 0.000 0.296 75 R C -0.260 175.998 176.300 -0.071 0.000 1.052 75 R CA -0.880 55.186 56.100 -0.057 0.000 0.988 75 R CB 0.374 30.651 30.300 -0.039 0.000 1.025 75 R HN 0.364 nan 8.270 nan 0.000 0.469 76 Y N 2.243 122.464 120.300 -0.132 0.000 2.557 76 Y HA 0.315 4.839 4.550 -0.044 0.000 0.436 76 Y C 0.133 175.966 175.900 -0.110 0.000 1.403 76 Y CA -0.284 57.729 58.100 -0.144 0.000 1.960 76 Y CB 0.714 39.100 38.460 -0.123 0.000 1.785 76 Y HN 0.566 nan 8.280 nan 0.000 0.640 77 R N 1.144 121.311 120.500 -0.554 0.000 2.633 77 R HA 0.201 4.512 4.340 -0.049 0.000 0.256 77 R C -0.808 175.372 176.300 -0.199 0.000 1.131 77 R CA 0.298 56.203 56.100 -0.325 0.000 0.994 77 R CB 0.232 30.535 30.300 0.005 0.000 1.261 77 R HN 1.006 nan 8.270 nan 0.000 0.446 78 N N 1.965 120.580 118.700 -0.141 0.000 2.967 78 N HA -0.247 4.464 4.740 -0.049 0.000 0.218 78 N C 0.523 175.966 175.510 -0.111 0.000 0.870 78 N CA 1.510 54.509 53.050 -0.084 0.000 1.030 78 N CB -0.773 37.681 38.487 -0.055 0.000 1.027 78 N HN 0.518 nan 8.380 nan 0.000 0.603 79 I N 0.799 121.245 120.570 -0.207 0.000 3.345 79 I HA 0.013 4.154 4.170 -0.049 0.000 0.258 79 I C 1.105 177.117 176.117 -0.176 0.000 1.134 79 I CA 0.084 61.232 61.300 -0.253 0.000 1.457 79 I CB 0.071 37.810 38.000 -0.434 0.000 1.425 79 I HN 0.166 nan 8.210 nan 0.000 0.461 80 E N 2.507 122.563 120.200 -0.239 0.000 2.345 80 E HA 0.303 4.623 4.350 -0.049 0.000 0.259 80 E C -0.841 175.695 176.600 -0.106 0.000 1.117 80 E CA -0.595 55.706 56.400 -0.164 0.000 0.913 80 E CB 0.805 30.369 29.700 -0.226 0.000 1.057 80 E HN -0.080 nan 8.360 nan 0.000 0.432 81 K N 1.705 122.089 120.400 -0.026 0.000 2.378 81 K HA 0.491 4.782 4.320 -0.049 0.000 0.252 81 K C -0.705 175.914 176.600 0.031 0.000 0.931 81 K CA -0.625 55.675 56.287 0.021 0.000 0.794 81 K CB 1.804 34.335 32.500 0.052 0.000 1.181 81 K HN 0.564 nan 8.250 nan 0.000 0.425 82 I N 1.413 122.014 120.570 0.051 0.000 2.404 82 I HA 0.331 4.472 4.170 -0.049 0.000 0.293 82 I C -0.187 175.958 176.117 0.047 0.000 0.992 82 I CA -0.476 60.853 61.300 0.050 0.000 1.149 82 I CB 1.931 39.971 38.000 0.066 0.000 1.315 82 I HN 0.410 nan 8.210 nan 0.000 0.446 83 S N 6.051 121.779 115.700 0.046 0.000 2.599 83 S HA 0.654 5.095 4.470 -0.049 0.000 0.287 83 S C -0.561 174.058 174.600 0.031 0.000 1.105 83 S CA -0.859 57.362 58.200 0.035 0.000 0.899 83 S CB 2.378 65.598 63.200 0.034 0.000 1.100 83 S HN 0.462 nan 8.310 nan 0.000 0.482 84 M N 1.753 121.361 119.600 0.013 0.000 2.478 84 M HA 0.514 4.965 4.480 -0.049 0.000 0.327 84 M C -1.190 175.100 176.300 -0.016 0.000 1.187 84 M CA -0.616 54.686 55.300 0.003 0.000 1.022 84 M CB 1.010 33.608 32.600 -0.004 0.000 1.629 84 M HN 0.446 nan 8.290 nan 0.000 0.461 85 L N 0.927 122.137 121.223 -0.022 0.000 2.343 85 L HA 0.323 4.634 4.340 -0.049 0.000 0.275 85 L C 0.927 177.756 176.870 -0.067 0.000 1.056 85 L CA -0.103 54.709 54.840 -0.047 0.000 0.804 85 L CB 1.243 43.280 42.059 -0.037 0.000 1.203 85 L HN 0.813 nan 8.230 nan 0.000 0.440 86 E N 1.132 121.273 120.200 -0.099 0.000 2.290 86 E HA 0.078 4.398 4.350 -0.049 0.000 0.197 86 E C -0.259 176.261 176.600 -0.132 0.000 0.948 86 E CA 0.288 56.626 56.400 -0.102 0.000 0.895 86 E CB 0.802 30.436 29.700 -0.111 0.000 0.865 86 E HN 0.415 nan 8.360 nan 0.000 0.486 87 K N 0.326 120.620 120.400 -0.176 0.000 2.583 87 K HA 0.375 4.666 4.320 -0.049 0.000 0.260 87 K C -1.851 174.538 176.600 -0.351 0.000 0.931 87 K CA -0.247 55.855 56.287 -0.307 0.000 0.849 87 K CB 1.260 33.520 32.500 -0.399 0.000 1.347 87 K HN 0.003 nan 8.250 nan 0.000 0.425 88 I N 4.156 124.495 120.570 -0.385 0.000 2.437 88 I HA 0.409 4.550 4.170 -0.049 0.000 0.298 88 I C -0.801 175.074 176.117 -0.404 0.000 0.984 88 I CA -0.931 60.236 61.300 -0.221 0.000 1.214 88 I CB 1.076 39.017 38.000 -0.099 0.000 1.365 88 I HN 0.545 nan 8.210 nan 0.000 0.469 89 Y N 5.930 126.319 120.300 0.148 0.000 2.326 89 Y HA 0.522 5.043 4.550 -0.049 0.000 0.329 89 Y C -0.201 175.918 175.900 0.365 0.000 0.973 89 Y CA -0.538 57.691 58.100 0.216 0.000 1.162 89 Y CB 1.493 40.069 38.460 0.193 0.000 1.147 89 Y HN 0.296 nan 8.280 nan 0.000 0.456 90 I N 3.435 124.246 120.570 0.403 0.000 2.377 90 I HA 0.170 4.311 4.170 -0.049 0.000 0.293 90 I C 0.244 176.485 176.117 0.207 0.000 0.987 90 I CA -0.938 60.519 61.300 0.261 0.000 1.185 90 I CB 0.949 39.032 38.000 0.138 0.000 1.341 90 I HN 0.622 nan 8.210 nan 0.000 0.455 91 H N 8.867 127.758 119.070 -0.298 0.000 3.125 91 H HA -0.001 4.526 4.556 -0.049 0.000 0.310 91 H C -1.568 173.663 175.328 -0.161 0.000 0.980 91 H CA -0.765 54.847 56.048 -0.726 0.000 1.422 91 H CB 1.179 30.388 29.762 -0.922 0.000 1.432 91 H HN 0.391 nan 8.280 nan 0.000 0.577 92 P HA -0.144 nan 4.420 nan 0.000 0.219 92 P C 0.455 177.863 177.300 0.179 0.000 1.146 92 P CA 1.330 64.466 63.100 0.061 0.000 0.808 92 P CB 0.234 31.943 31.700 0.015 0.000 0.779 93 R N -1.468 119.263 120.500 0.385 0.000 2.552 93 R HA 0.124 4.435 4.340 -0.049 0.000 0.314 93 R C 0.299 176.681 176.300 0.137 0.000 1.041 93 R CA -0.725 55.517 56.100 0.236 0.000 1.076 93 R CB -0.484 29.919 30.300 0.172 0.000 1.290 93 R HN 0.154 nan 8.270 nan 0.000 0.563 94 Y N 2.046 122.385 120.300 0.065 0.000 2.721 94 Y HA -0.047 4.474 4.550 -0.048 0.000 0.329 94 Y C -0.031 175.866 175.900 -0.005 0.000 1.211 94 Y CA -0.592 57.514 58.100 0.011 0.000 1.512 94 Y CB 0.169 38.698 38.460 0.114 0.000 1.249 94 Y HN -0.082 nan 8.280 nan 0.000 0.549 95 N N 8.474 127.005 118.700 -0.282 0.000 2.955 95 N HA 0.060 4.771 4.740 -0.049 0.000 0.242 95 N C -0.467 174.645 175.510 -0.663 0.000 1.123 95 N CA -0.668 52.075 53.050 -0.511 0.000 0.949 95 N CB -0.218 38.081 38.487 -0.314 0.000 1.214 95 N HN 0.774 nan 8.380 nan 0.000 0.504 96 W N 3.375 124.152 121.300 -0.873 0.000 2.423 96 W HA 0.200 4.831 4.660 -0.048 0.000 0.447 96 W C 0.869 177.183 176.519 -0.341 0.000 0.711 96 W CA -0.594 56.365 57.345 -0.643 0.000 2.283 96 W CB -0.809 28.284 29.460 -0.611 0.000 0.914 96 W HN 0.528 nan 8.180 nan 0.000 0.641 97 E N 3.115 123.097 120.200 -0.362 0.000 2.240 97 E HA -0.365 3.956 4.350 -0.049 0.000 0.236 97 E C 1.022 177.413 176.600 -0.349 0.000 1.085 97 E CA 3.116 59.334 56.400 -0.303 0.000 0.979 97 E CB -0.160 29.376 29.700 -0.273 0.000 0.845 97 E HN 0.451 nan 8.360 nan 0.000 0.483 98 N N -1.181 117.296 118.700 -0.371 0.000 2.232 98 N HA 0.080 4.791 4.740 -0.049 0.000 0.240 98 N C -0.038 175.181 175.510 -0.485 0.000 1.307 98 N CA 0.183 52.920 53.050 -0.521 0.000 0.859 98 N CB 0.032 38.278 38.487 -0.402 0.000 1.260 98 N HN 0.319 nan 8.380 nan 0.000 0.501 99 L N 0.003 121.057 121.223 -0.281 0.000 3.717 99 L HA -0.231 4.080 4.340 -0.049 0.000 0.411 99 L C -0.665 176.265 176.870 0.100 0.000 1.233 99 L CA 0.592 55.422 54.840 -0.017 0.000 0.917 99 L CB -1.682 40.375 42.059 -0.003 0.000 1.902 99 L HN 0.263 nan 8.230 nan 0.000 0.894 100 D N 1.320 121.721 120.400 0.001 0.000 2.390 100 D HA 0.299 4.910 4.640 -0.049 0.000 0.249 100 D C 0.920 177.247 176.300 0.046 0.000 1.144 100 D CA 0.251 54.264 54.000 0.021 0.000 0.880 100 D CB 0.470 41.236 40.800 -0.057 0.000 1.182 100 D HN 0.221 nan 8.370 nan 0.000 0.451 101 R N 1.826 122.329 120.500 0.005 0.000 3.423 101 R HA -0.201 4.110 4.340 -0.049 0.000 0.271 101 R C -0.777 175.528 176.300 0.009 0.000 1.093 101 R CA 0.459 56.478 56.100 -0.134 0.000 0.730 101 R CB -1.782 28.220 30.300 -0.497 0.000 1.190 101 R HN 0.455 nan 8.270 nan 0.000 0.437 102 D N 1.429 121.908 120.400 0.132 0.000 2.498 102 D HA 0.316 4.927 4.640 -0.049 0.000 0.229 102 D C -0.160 176.149 176.300 0.015 0.000 1.188 102 D CA 0.295 54.366 54.000 0.119 0.000 1.028 102 D CB 0.123 41.096 40.800 0.288 0.000 1.087 102 D HN 0.392 nan 8.370 nan 0.000 0.510 103 I N 1.107 121.624 120.570 -0.088 0.000 2.841 103 I HA 0.658 4.799 4.170 -0.049 0.000 0.298 103 I C -1.852 174.282 176.117 0.028 0.000 1.304 103 I CA -0.624 60.683 61.300 0.013 0.000 1.019 103 I CB 1.761 39.806 38.000 0.076 0.000 1.282 103 I HN 0.289 nan 8.210 nan 0.000 0.432 104 A N 7.046 129.986 122.820 0.200 0.000 2.574 104 A HA 0.779 5.070 4.320 -0.049 0.000 0.297 104 A C -2.128 175.704 177.584 0.412 0.000 1.062 104 A CA -0.496 51.740 52.037 0.332 0.000 0.686 104 A CB 1.688 20.777 19.000 0.149 0.000 1.285 104 A HN 0.614 nan 8.150 nan 0.000 0.403 105 L N 1.512 123.046 121.223 0.519 0.000 2.334 105 L HA 0.693 5.004 4.340 -0.049 0.000 0.276 105 L C -0.452 176.721 176.870 0.505 0.000 1.014 105 L CA -0.364 54.763 54.840 0.480 0.000 0.815 105 L CB 1.945 44.236 42.059 0.386 0.000 1.268 105 L HN 0.758 nan 8.230 nan 0.000 0.428 106 M N 3.151 123.016 119.600 0.440 0.000 2.142 106 M HA 0.346 4.797 4.480 -0.049 0.000 0.299 106 M C -0.828 175.516 176.300 0.074 0.000 0.960 106 M CA -0.720 54.724 55.300 0.240 0.000 0.920 106 M CB 2.024 34.712 32.600 0.146 0.000 1.541 106 M HN 0.228 nan 8.290 nan 0.000 0.429 107 K N 4.071 124.363 120.400 -0.180 0.000 2.316 107 K HA 0.508 4.799 4.320 -0.049 0.000 0.289 107 K C -1.142 175.254 176.600 -0.340 0.000 1.070 107 K CA -0.078 55.809 56.287 -0.666 0.000 0.928 107 K CB 0.437 32.574 32.500 -0.605 0.000 1.039 107 K HN 0.671 nan 8.250 nan 0.000 0.480 108 L N 4.633 125.670 121.223 -0.309 0.000 2.439 108 L HA 0.224 4.535 4.340 -0.049 0.000 0.261 108 L C 1.472 178.252 176.870 -0.150 0.000 1.153 108 L CA -0.453 54.294 54.840 -0.154 0.000 0.808 108 L CB 0.727 42.734 42.059 -0.086 0.000 1.126 108 L HN 0.722 nan 8.230 nan 0.000 0.460 109 K N 0.461 120.808 120.400 -0.090 0.000 2.026 109 K HA -0.016 4.275 4.320 -0.049 0.000 0.208 109 K C 0.157 176.719 176.600 -0.064 0.000 1.048 109 K CA 1.270 57.514 56.287 -0.072 0.000 0.929 109 K CB 0.131 32.604 32.500 -0.045 0.000 0.713 109 K HN 0.324 nan 8.250 nan 0.000 0.439 110 K N 0.412 120.781 120.400 -0.052 0.000 2.464 110 K HA 0.343 4.634 4.320 -0.049 0.000 0.253 110 K C -2.829 173.748 176.600 -0.038 0.000 0.933 110 K CA -2.365 53.897 56.287 -0.042 0.000 0.801 110 K CB 1.877 34.361 32.500 -0.027 0.000 1.271 110 K HN -0.247 nan 8.250 nan 0.000 0.430 111 P HA -0.041 nan 4.420 nan 0.000 0.264 111 P C -0.494 176.786 177.300 -0.034 0.000 1.179 111 P CA -0.140 62.935 63.100 -0.041 0.000 0.763 111 P CB 0.407 32.069 31.700 -0.063 0.000 0.806 112 V N 1.449 121.360 119.914 -0.004 0.000 2.743 112 V HA 0.613 4.703 4.120 -0.049 0.000 0.301 112 V C 0.482 176.536 176.094 -0.066 0.000 1.057 112 V CA -0.915 61.403 62.300 0.030 0.000 1.006 112 V CB 1.080 32.986 31.823 0.139 0.000 1.024 112 V HN 0.616 nan 8.190 nan 0.000 0.473 113 A N 2.959 125.756 122.820 -0.039 0.000 2.301 113 A HA 0.805 5.096 4.320 -0.049 0.000 0.312 113 A C -0.539 177.083 177.584 0.062 0.000 1.182 113 A CA -0.391 51.570 52.037 -0.128 0.000 0.826 113 A CB 0.208 19.174 19.000 -0.056 0.000 1.134 113 A HN 0.530 nan 8.150 nan 0.000 0.501 114 F N 1.417 121.404 119.950 0.062 0.000 2.444 114 F HA 0.548 5.043 4.527 -0.052 0.000 0.331 114 F C 1.339 177.187 175.800 0.079 0.000 1.167 114 F CA -0.080 57.972 58.000 0.088 0.000 1.262 114 F CB 0.830 39.898 39.000 0.113 0.000 1.196 114 F HN 0.781 nan 8.300 nan 0.000 0.583 115 S N -0.797 115.077 115.700 0.291 0.000 2.800 115 S HA 0.318 4.758 4.470 -0.049 0.000 0.293 115 S C -0.024 174.566 174.600 -0.017 0.000 1.209 115 S CA -0.738 57.537 58.200 0.124 0.000 0.884 115 S CB 1.163 64.452 63.200 0.148 0.000 1.244 115 S HN 0.337 nan 8.310 nan 0.000 0.540 116 D N -0.039 120.207 120.400 -0.258 0.000 2.310 116 D HA 0.089 4.700 4.640 -0.049 0.000 0.212 116 D C 0.615 176.539 176.300 -0.628 0.000 0.965 116 D CA 1.361 55.040 54.000 -0.534 0.000 0.879 116 D CB -0.253 40.024 40.800 -0.872 0.000 0.921 116 D HN 0.609 nan 8.370 nan 0.000 0.510 117 Y N -0.787 119.505 120.300 -0.013 0.000 2.481 117 Y HA 0.373 4.917 4.550 -0.011 0.000 0.247 117 Y C 0.599 176.490 175.900 -0.014 0.000 1.151 117 Y CA -0.257 57.823 58.100 -0.035 0.000 1.238 117 Y CB 0.914 39.358 38.460 -0.028 0.000 1.179 117 Y HN -0.221 nan 8.280 nan 0.000 0.524 118 I N 0.436 121.085 120.570 0.131 0.000 2.468 118 I HA 0.370 4.511 4.170 -0.049 0.000 0.285 118 I C -1.308 174.882 176.117 0.123 0.000 1.039 118 I CA -0.553 60.839 61.300 0.153 0.000 1.074 118 I CB 1.644 39.785 38.000 0.236 0.000 1.228 118 I HN 0.051 nan 8.210 nan 0.000 0.436 119 H N 7.065 126.050 119.070 -0.142 0.000 3.123 119 H HA 0.368 4.894 4.556 -0.050 0.000 0.346 119 H C -2.951 172.289 175.328 -0.146 0.000 1.138 119 H CA -0.859 54.970 56.048 -0.364 0.000 1.273 119 H CB 3.015 32.671 29.762 -0.176 0.000 1.926 119 H HN 0.215 nan 8.280 nan 0.000 0.524 120 P HA 0.117 nan 4.420 nan 0.000 0.274 120 P C -0.562 176.771 177.300 0.055 0.000 1.231 120 P CA -0.311 62.716 63.100 -0.122 0.000 0.790 120 P CB 1.823 33.378 31.700 -0.241 0.000 0.951 121 V N 2.361 122.257 119.914 -0.031 0.000 2.863 121 V HA 0.256 4.347 4.120 -0.049 0.000 0.307 121 V C -0.082 175.842 176.094 -0.284 0.000 1.061 121 V CA -0.453 61.587 62.300 -0.434 0.000 1.024 121 V CB 1.257 32.508 31.823 -0.953 0.000 1.049 121 V HN 0.695 nan 8.190 nan 0.000 0.471 122 c N 5.058 123.431 118.600 -0.378 0.000 2.459 122 c HA 0.500 5.041 4.570 -0.049 0.000 0.374 122 c C 0.183 174.227 174.090 -0.077 0.000 1.241 122 c CA -0.818 55.330 56.329 -0.303 0.000 2.352 122 c CB 0.064 42.124 42.510 -0.750 0.000 2.490 122 c HN 0.731 nan 8.230 nan 0.000 0.583 123 L N 4.805 126.073 121.223 0.075 0.000 2.307 123 L HA 0.417 4.728 4.340 -0.049 0.000 0.282 123 L C -1.778 175.298 176.870 0.344 0.000 1.051 123 L CA -1.304 53.648 54.840 0.187 0.000 0.804 123 L CB 1.254 43.396 42.059 0.138 0.000 1.197 123 L HN 0.484 nan 8.230 nan 0.000 0.431 124 P HA 0.120 nan 4.420 nan 0.000 0.275 124 P C -1.568 175.837 177.300 0.175 0.000 1.228 124 P CA -0.445 62.761 63.100 0.177 0.000 0.786 124 P CB 1.036 32.759 31.700 0.039 0.000 0.927 125 D N 0.071 120.462 120.400 -0.015 0.000 2.326 125 D HA 0.280 4.891 4.640 -0.049 0.000 0.251 125 D C 1.453 177.546 176.300 -0.345 0.000 1.023 125 D CA -0.961 53.047 54.000 0.013 0.000 0.966 125 D CB 1.097 41.896 40.800 -0.001 0.000 1.156 125 D HN 0.177 nan 8.370 nan 0.000 0.494 126 R N -0.299 120.015 120.500 -0.311 0.000 2.119 126 R HA -0.250 4.061 4.340 -0.049 0.000 0.246 126 R C 1.300 177.300 176.300 -0.500 0.000 1.146 126 R CA 1.867 57.569 56.100 -0.665 0.000 0.962 126 R CB -0.079 30.172 30.300 -0.083 0.000 0.863 126 R HN 0.557 nan 8.270 nan 0.000 0.442 127 E N -0.362 119.666 120.200 -0.288 0.000 2.047 127 E HA -0.056 4.265 4.350 -0.049 0.000 0.191 127 E C 0.440 176.871 176.600 -0.282 0.000 0.987 127 E CA 1.176 57.439 56.400 -0.229 0.000 0.799 127 E CB -0.276 29.335 29.700 -0.149 0.000 0.752 127 E HN 0.176 nan 8.360 nan 0.000 0.449 128 T N 1.732 116.078 114.554 -0.347 0.000 2.793 128 T HA 0.151 4.472 4.350 -0.049 0.000 0.289 128 T C 0.976 175.447 174.700 -0.382 0.000 0.956 128 T CA 0.555 62.405 62.100 -0.416 0.000 1.177 128 T CB 0.161 68.616 68.868 -0.688 0.000 0.897 128 T HN 0.230 nan 8.240 nan 0.000 0.533 129 L N 0.803 121.990 121.223 -0.061 0.000 2.099 129 L HA -0.125 4.186 4.340 -0.049 0.000 0.484 129 L C 0.652 177.513 176.870 -0.016 0.000 0.718 129 L CA 0.143 55.018 54.840 0.058 0.000 3.119 129 L CB -0.986 41.042 42.059 -0.051 0.000 0.745 129 L HN 0.437 nan 8.230 nan 0.000 0.741 130 L N 2.980 124.088 121.223 -0.192 0.000 2.416 130 L HA 0.225 4.536 4.340 -0.049 0.000 0.243 130 L C 0.424 177.080 176.870 -0.356 0.000 1.373 130 L CA 1.405 56.057 54.840 -0.315 0.000 1.227 130 L CB -0.313 41.518 42.059 -0.380 0.000 1.428 130 L HN 0.121 nan 8.230 nan 0.000 0.425 131 Q N 1.457 120.970 119.800 -0.479 0.000 2.365 131 Q HA 0.673 4.984 4.340 -0.049 0.000 0.269 131 Q C -0.150 175.543 176.000 -0.511 0.000 1.061 131 Q CA -0.945 54.484 55.803 -0.623 0.000 0.816 131 Q CB 1.963 30.052 28.738 -1.081 0.000 1.325 131 Q HN 0.519 nan 8.270 nan 0.000 0.446 132 A N 0.828 123.443 122.820 -0.342 0.000 2.546 132 A HA 0.404 4.695 4.320 -0.049 0.000 0.243 132 A C 1.183 178.672 177.584 -0.158 0.000 1.063 132 A CA 1.247 53.155 52.037 -0.216 0.000 0.757 132 A CB -0.602 18.298 19.000 -0.166 0.000 0.991 132 A HN 1.045 nan 8.150 nan 0.000 0.503 133 G N 0.790 109.554 108.800 -0.060 0.000 2.308 133 G HA2 -0.217 3.714 3.960 -0.049 0.000 0.221 133 G HA3 -0.217 3.714 3.960 -0.049 0.000 0.221 133 G C 0.136 175.144 174.900 0.179 0.000 1.032 133 G CA 0.224 45.351 45.100 0.045 0.000 0.623 133 G HN 0.779 nan 8.290 nan 0.000 0.506 134 Y N 2.309 122.562 120.300 -0.078 0.000 2.511 134 Y HA 0.506 5.027 4.550 -0.049 0.000 0.332 134 Y C 1.223 177.091 175.900 -0.054 0.000 1.177 134 Y CA -0.590 57.467 58.100 -0.073 0.000 1.422 134 Y CB 0.502 38.906 38.460 -0.094 0.000 1.271 134 Y HN 0.167 nan 8.280 nan 0.000 0.550 135 K N 1.796 122.233 120.400 0.062 0.000 2.143 135 K HA 0.628 4.919 4.320 -0.049 0.000 0.272 135 K C 0.388 176.966 176.600 -0.037 0.000 1.001 135 K CA -0.502 55.793 56.287 0.014 0.000 0.915 135 K CB 1.351 33.841 32.500 -0.016 0.000 1.047 135 K HN 0.854 nan 8.250 nan 0.000 0.458 136 G N 1.092 109.817 108.800 -0.125 0.000 2.788 136 G HA2 0.557 4.488 3.960 -0.049 0.000 0.293 136 G HA3 0.557 4.488 3.960 -0.049 0.000 0.293 136 G C -1.353 173.192 174.900 -0.590 0.000 1.305 136 G CA -0.632 44.095 45.100 -0.622 0.000 1.005 136 G HN 0.527 nan 8.290 nan 0.000 0.496 137 R N -0.649 119.440 120.500 -0.684 0.000 2.575 137 R HA 0.615 4.926 4.340 -0.049 0.000 0.293 137 R C -1.668 174.449 176.300 -0.304 0.000 0.983 137 R CA -0.440 55.472 56.100 -0.313 0.000 0.887 137 R CB 2.181 32.427 30.300 -0.090 0.000 1.184 137 R HN 0.359 nan 8.270 nan 0.000 0.445 138 V N 2.727 122.574 119.914 -0.111 0.000 2.628 138 V HA 0.591 4.682 4.120 -0.049 0.000 0.306 138 V C -0.255 175.840 176.094 0.000 0.000 1.045 138 V CA -0.675 61.643 62.300 0.030 0.000 0.905 138 V CB 1.953 33.896 31.823 0.199 0.000 0.997 138 V HN 0.999 nan 8.190 nan 0.000 0.436 139 T N 0.084 114.633 114.554 -0.009 0.000 2.903 139 T HA 0.956 5.277 4.350 -0.049 0.000 0.299 139 T C -0.236 174.371 174.700 -0.155 0.000 1.093 139 T CA -0.331 61.697 62.100 -0.118 0.000 1.002 139 T CB 2.120 70.874 68.868 -0.191 0.000 1.127 139 T HN 1.506 nan 8.240 nan 0.000 0.488 140 G N -0.252 108.372 108.800 -0.293 0.000 2.338 140 G HA2 0.408 4.339 3.960 -0.049 0.000 0.295 140 G HA3 0.408 4.339 3.960 -0.049 0.000 0.295 140 G C -1.127 173.587 174.900 -0.310 0.000 1.461 140 G CA -0.849 44.076 45.100 -0.291 0.000 0.817 140 G HN 0.674 nan 8.290 nan 0.000 0.556 141 W N 0.979 122.301 121.300 0.036 0.000 3.123 141 W HA 0.354 4.986 4.660 -0.046 0.000 0.383 141 W C 1.171 177.711 176.519 0.036 0.000 1.102 141 W CA -0.086 57.272 57.345 0.022 0.000 1.865 141 W CB 0.742 30.214 29.460 0.020 0.000 1.111 141 W HN 0.814 nan 8.180 nan 0.000 0.621 142 G N 1.539 110.471 108.800 0.220 0.000 2.683 142 G HA2 -0.034 3.897 3.960 -0.049 0.000 0.260 142 G HA3 -0.034 3.897 3.960 -0.049 0.000 0.260 142 G C 0.349 175.322 174.900 0.121 0.000 1.238 142 G CA -0.480 44.718 45.100 0.163 0.000 0.934 142 G HN -0.089 nan 8.290 nan 0.000 0.534 143 N N -0.700 118.060 118.700 0.100 0.000 2.294 143 N HA -0.049 4.662 4.740 -0.049 0.000 0.248 143 N C 1.273 176.823 175.510 0.068 0.000 1.242 143 N CA 0.072 53.168 53.050 0.078 0.000 0.848 143 N CB 0.924 39.452 38.487 0.068 0.000 1.084 143 N HN 0.348 nan 8.380 nan 0.000 0.457 144 L N 0.649 121.906 121.223 0.058 0.000 2.446 144 L HA 0.124 4.435 4.340 -0.049 0.000 0.219 144 L C 0.635 177.531 176.870 0.043 0.000 1.116 144 L CA 0.883 55.752 54.840 0.048 0.000 0.844 144 L CB 0.010 42.094 42.059 0.043 0.000 0.970 144 L HN 0.377 nan 8.230 nan 0.000 0.457 145 K N -0.557 119.868 120.400 0.043 0.000 2.536 145 K HA 0.270 4.561 4.320 -0.049 0.000 0.269 145 K C -0.740 175.883 176.600 0.039 0.000 0.965 145 K CA -0.737 55.572 56.287 0.037 0.000 0.860 145 K CB 2.646 35.165 32.500 0.031 0.000 1.423 145 K HN -0.162 nan 8.250 nan 0.000 0.438 151 Q N 1.220 121.053 119.800 0.055 0.000 2.221 151 Q HA 0.611 4.922 4.340 -0.049 0.000 0.242 151 Q C -1.935 174.110 176.000 0.076 0.000 0.940 151 Q CA -1.457 54.391 55.803 0.076 0.000 0.896 151 Q CB 1.445 30.235 28.738 0.085 0.000 1.226 151 Q HN 0.492 nan 8.270 nan 0.000 0.463 152 P HA 0.004 nan 4.420 nan 0.000 0.274 152 P C -0.102 177.252 177.300 0.090 0.000 1.256 152 P CA -0.131 63.020 63.100 0.084 0.000 0.795 152 P CB 1.365 33.118 31.700 0.087 0.000 1.038 153 S N 0.006 115.742 115.700 0.059 0.000 2.371 153 S HA 0.044 4.484 4.470 -0.049 0.000 0.221 153 S C 0.972 175.600 174.600 0.046 0.000 1.036 153 S CA 0.885 59.111 58.200 0.043 0.000 0.965 153 S CB -0.467 62.750 63.200 0.028 0.000 0.845 153 S HN 0.468 nan 8.310 nan 0.000 0.475 154 V N -0.626 119.296 119.914 0.014 0.000 3.155 154 V HA 0.682 4.773 4.120 -0.049 0.000 0.313 154 V C -0.282 175.771 176.094 -0.068 0.000 1.162 154 V CA -1.442 60.798 62.300 -0.099 0.000 1.048 154 V CB 1.066 32.622 31.823 -0.445 0.000 1.092 154 V HN 0.255 nan 8.190 nan 0.000 0.447 155 L N 2.705 123.791 121.223 -0.228 0.000 2.601 155 L HA 0.224 4.535 4.340 -0.049 0.000 0.277 155 L C 0.314 176.993 176.870 -0.318 0.000 1.219 155 L CA 1.167 55.682 54.840 -0.542 0.000 0.915 155 L CB -0.169 41.548 42.059 -0.570 0.000 1.160 155 L HN 0.834 nan 8.230 nan 0.000 0.494 156 Q N 3.757 123.382 119.800 -0.292 0.000 2.205 156 Q HA 0.621 4.932 4.340 -0.049 0.000 0.249 156 Q C -0.989 174.918 176.000 -0.155 0.000 0.948 156 Q CA -0.540 55.172 55.803 -0.151 0.000 0.895 156 Q CB 2.261 30.950 28.738 -0.081 0.000 1.249 156 Q HN 0.557 nan 8.270 nan 0.000 0.458 157 V N 0.583 120.443 119.914 -0.090 0.000 2.888 157 V HA 0.726 4.817 4.120 -0.049 0.000 0.309 157 V C -1.646 174.432 176.094 -0.027 0.000 1.114 157 V CA -0.655 61.597 62.300 -0.079 0.000 0.940 157 V CB 2.363 34.126 31.823 -0.100 0.000 1.021 157 V HN 0.513 nan 8.190 nan 0.000 0.426 158 V N 5.985 125.895 119.914 -0.007 0.000 2.851 158 V HA 0.656 4.747 4.120 -0.049 0.000 0.307 158 V C -1.267 174.847 176.094 0.032 0.000 1.129 158 V CA -0.649 61.674 62.300 0.038 0.000 0.932 158 V CB 2.618 34.488 31.823 0.078 0.000 1.024 158 V HN 0.988 nan 8.190 nan 0.000 0.426 159 N N 6.133 124.868 118.700 0.059 0.000 2.419 159 N HA 0.691 5.402 4.740 -0.049 0.000 0.277 159 N C -1.119 174.435 175.510 0.074 0.000 1.006 159 N CA -0.154 52.917 53.050 0.034 0.000 0.923 159 N CB 1.818 40.336 38.487 0.051 0.000 1.140 159 N HN 0.584 nan 8.380 nan 0.000 0.488 160 L N 2.803 124.027 121.223 0.002 0.000 2.401 160 L HA 0.594 4.904 4.340 -0.049 0.000 0.266 160 L C -2.348 174.459 176.870 -0.106 0.000 0.991 160 L CA -1.952 52.841 54.840 -0.079 0.000 0.818 160 L CB 3.072 45.175 42.059 0.072 0.000 1.321 160 L HN 0.251 nan 8.230 nan 0.000 0.413 161 P HA 0.280 nan 4.420 nan 0.000 0.282 161 P C -0.580 176.672 177.300 -0.081 0.000 1.249 161 P CA -0.322 62.679 63.100 -0.166 0.000 0.806 161 P CB 1.325 32.869 31.700 -0.260 0.000 0.984 162 I N 1.692 122.246 120.570 -0.027 0.000 2.575 162 I HA 0.125 4.266 4.170 -0.049 0.000 0.285 162 I C 0.487 176.514 176.117 -0.150 0.000 1.085 162 I CA -0.329 60.917 61.300 -0.090 0.000 1.403 162 I CB 0.801 38.712 38.000 -0.148 0.000 1.409 162 I HN 0.041 nan 8.210 nan 0.000 0.557 163 V N 4.885 124.674 119.914 -0.208 0.000 2.667 163 V HA 0.205 4.295 4.120 -0.049 0.000 0.308 163 V C -0.323 175.631 176.094 -0.232 0.000 1.048 163 V CA -0.952 61.182 62.300 -0.277 0.000 0.928 163 V CB 1.820 33.325 31.823 -0.531 0.000 1.004 163 V HN 0.652 nan 8.190 nan 0.000 0.444 164 E N 2.757 122.841 120.200 -0.192 0.000 2.465 164 E HA 0.080 4.401 4.350 -0.049 0.000 0.260 164 E C 1.080 177.610 176.600 -0.118 0.000 0.980 164 E CA 0.074 56.393 56.400 -0.135 0.000 0.927 164 E CB 0.278 29.918 29.700 -0.100 0.000 0.934 164 E HN 0.405 nan 8.360 nan 0.000 0.459 165 R N 3.663 124.123 120.500 -0.067 0.000 2.113 165 R HA -0.190 4.121 4.340 -0.049 0.000 0.244 165 R C -0.764 175.536 176.300 -0.001 0.000 1.142 165 R CA 1.735 57.824 56.100 -0.017 0.000 0.953 165 R CB -1.526 28.785 30.300 0.019 0.000 0.860 165 R HN 0.483 nan 8.270 nan 0.000 0.438 166 P HA -0.168 nan 4.420 nan 0.000 0.215 166 P C 1.535 178.844 177.300 0.016 0.000 1.163 166 P CA 1.302 64.407 63.100 0.010 0.000 0.894 166 P CB -0.040 31.659 31.700 -0.002 0.000 0.791 167 V N -0.809 119.089 119.914 -0.025 0.000 2.343 167 V HA -0.291 3.800 4.120 -0.049 0.000 0.247 167 V C 2.537 178.621 176.094 -0.018 0.000 1.051 167 V CA 2.042 64.323 62.300 -0.032 0.000 1.036 167 V CB -1.611 30.138 31.823 -0.124 0.000 0.654 167 V HN 0.221 nan 8.190 nan 0.000 0.451 168 c N -0.597 117.959 118.600 -0.072 0.000 2.429 168 c HA -0.108 4.433 4.570 -0.049 0.000 0.277 168 c C 2.813 177.068 174.090 0.275 0.000 1.262 168 c CA 0.556 56.911 56.329 0.043 0.000 1.733 168 c CB -0.911 41.571 42.510 -0.048 0.000 2.010 168 c HN 0.448 nan 8.230 nan 0.000 0.483 169 K N 0.950 121.459 120.400 0.181 0.000 2.026 169 K HA -0.113 4.178 4.320 -0.049 0.000 0.208 169 K C 1.268 177.956 176.600 0.146 0.000 1.048 169 K CA 1.518 57.905 56.287 0.167 0.000 0.929 169 K CB -0.662 31.902 32.500 0.108 0.000 0.713 169 K HN 0.462 nan 8.250 nan 0.000 0.439 170 D N -0.109 120.366 120.400 0.126 0.000 2.363 170 D HA -0.047 4.564 4.640 -0.049 0.000 0.226 170 D C 1.350 177.738 176.300 0.146 0.000 1.020 170 D CA 0.490 54.558 54.000 0.114 0.000 0.892 170 D CB 0.150 41.004 40.800 0.089 0.000 0.900 170 D HN 0.192 nan 8.370 nan 0.000 0.531 171 S N -1.737 114.089 115.700 0.211 0.000 2.556 171 S HA 0.118 4.558 4.470 -0.049 0.000 0.216 171 S C 0.839 175.561 174.600 0.203 0.000 0.970 171 S CA -0.260 58.084 58.200 0.241 0.000 0.912 171 S CB 0.676 64.122 63.200 0.409 0.000 0.790 171 S HN 0.073 nan 8.310 nan 0.000 0.504 172 T N 0.004 114.664 114.554 0.178 0.000 2.816 172 T HA 0.482 4.803 4.350 -0.049 0.000 0.299 172 T C -0.221 174.529 174.700 0.083 0.000 1.230 172 T CA -0.780 61.401 62.100 0.136 0.000 1.007 172 T CB 1.541 70.507 68.868 0.164 0.000 1.289 172 T HN 0.093 nan 8.240 nan 0.000 0.508 173 R N 0.557 121.083 120.500 0.043 0.000 2.265 173 R HA 0.297 4.607 4.340 -0.049 0.000 0.194 173 R C 0.558 176.842 176.300 -0.026 0.000 0.931 173 R CA -0.123 55.982 56.100 0.008 0.000 1.032 173 R CB 0.158 30.452 30.300 -0.010 0.000 0.980 173 R HN 0.466 nan 8.270 nan 0.000 0.497 174 I N 2.081 122.623 120.570 -0.047 0.000 2.692 174 I HA 0.003 4.143 4.170 -0.049 0.000 0.284 174 I C 0.851 176.920 176.117 -0.079 0.000 1.159 174 I CA 0.046 61.264 61.300 -0.137 0.000 1.423 174 I CB 0.220 38.029 38.000 -0.318 0.000 1.380 174 I HN -0.000 nan 8.210 nan 0.000 0.580 175 R N 5.783 126.221 120.500 -0.103 0.000 2.351 175 R HA 0.326 4.637 4.340 -0.049 0.000 0.318 175 R C -0.594 175.699 176.300 -0.012 0.000 1.055 175 R CA -0.289 55.782 56.100 -0.049 0.000 0.968 175 R CB 0.199 30.459 30.300 -0.068 0.000 0.974 175 R HN 0.473 nan 8.270 nan 0.000 0.439 176 I N 3.800 124.409 120.570 0.063 0.000 2.365 176 I HA 0.138 4.279 4.170 -0.049 0.000 0.291 176 I C 1.026 177.213 176.117 0.117 0.000 1.004 176 I CA -0.240 61.149 61.300 0.148 0.000 1.311 176 I CB 1.779 39.927 38.000 0.246 0.000 1.401 176 I HN 0.665 nan 8.210 nan 0.000 0.491 177 T N -0.061 114.569 114.554 0.126 0.000 2.922 177 T HA 0.265 4.586 4.350 -0.049 0.000 0.281 177 T C 0.581 175.347 174.700 0.110 0.000 1.005 177 T CA -0.694 61.457 62.100 0.085 0.000 0.982 177 T CB 1.362 70.258 68.868 0.047 0.000 1.158 177 T HN 0.459 nan 8.240 nan 0.000 0.566 178 D N 0.412 120.851 120.400 0.066 0.000 2.348 178 D HA 0.008 4.619 4.640 -0.049 0.000 0.216 178 D C 0.883 177.221 176.300 0.062 0.000 0.970 178 D CA 0.505 54.539 54.000 0.057 0.000 0.889 178 D CB -0.140 40.661 40.800 0.003 0.000 0.912 178 D HN 0.462 nan 8.370 nan 0.000 0.524 179 N N 0.158 118.906 118.700 0.081 0.000 2.362 179 N HA 0.100 4.811 4.740 -0.049 0.000 0.211 179 N C 0.170 175.825 175.510 0.242 0.000 1.170 179 N CA 0.243 53.361 53.050 0.113 0.000 0.828 179 N CB 0.474 38.987 38.487 0.044 0.000 1.034 179 N HN 0.286 nan 8.380 nan 0.000 0.475 180 M N -0.088 119.689 119.600 0.296 0.000 2.618 180 M HA 0.503 4.954 4.480 -0.049 0.000 0.281 180 M C -1.391 175.108 176.300 0.332 0.000 1.267 180 M CA -1.066 54.407 55.300 0.287 0.000 0.845 180 M CB 2.603 35.411 32.600 0.346 0.000 1.732 180 M HN -0.045 nan 8.290 nan 0.000 0.461 181 F N -0.195 119.798 119.950 0.072 0.000 2.654 181 F HA 0.844 5.341 4.527 -0.049 0.000 0.308 181 F C -1.122 174.487 175.800 -0.318 0.000 1.108 181 F CA -1.450 56.480 58.000 -0.116 0.000 0.957 181 F CB 0.747 39.630 39.000 -0.196 0.000 1.309 181 F HN 0.877 nan 8.300 nan 0.000 0.446 182 c N 2.078 120.458 118.600 -0.366 0.000 2.562 182 c HA 1.032 5.573 4.570 -0.049 0.000 0.332 182 c C -0.418 173.486 174.090 -0.310 0.000 1.201 182 c CA 0.040 55.938 56.329 -0.719 0.000 1.803 182 c CB 0.713 42.368 42.510 -1.426 0.000 2.328 182 c HN 1.594 nan 8.230 nan 0.000 0.500 183 A N 1.609 124.327 122.820 -0.170 0.000 2.486 183 A HA 0.731 5.022 4.320 -0.049 0.000 0.300 183 A C -1.431 176.225 177.584 0.120 0.000 1.048 183 A CA -0.491 51.519 52.037 -0.045 0.000 0.696 183 A CB 0.637 19.601 19.000 -0.060 0.000 1.278 183 A HN 0.909 nan 8.150 nan 0.000 0.405 184 Y N 1.570 121.997 120.300 0.213 0.000 2.336 184 Y HA 0.210 4.731 4.550 -0.049 0.000 0.331 184 Y C 1.593 177.628 175.900 0.226 0.000 1.211 184 Y CA -0.183 58.023 58.100 0.177 0.000 1.346 184 Y CB 0.971 39.491 38.460 0.099 0.000 1.271 184 Y HN 0.647 nan 8.280 nan 0.000 0.538 185 K N 1.294 121.916 120.400 0.370 0.000 2.288 185 K HA -0.050 4.241 4.320 -0.049 0.000 0.201 185 K C 0.281 176.989 176.600 0.180 0.000 1.048 185 K CA 0.420 56.880 56.287 0.289 0.000 0.956 185 K CB -0.201 32.427 32.500 0.213 0.000 0.746 185 K HN 0.669 nan 8.250 nan 0.000 0.461 186 K N 0.995 121.190 120.400 -0.342 0.000 2.406 186 K HA -0.277 4.014 4.320 -0.049 0.000 0.443 186 K C 0.295 176.552 176.600 -0.572 0.000 2.139 186 K CA 1.307 57.234 56.287 -0.600 0.000 1.603 186 K CB 0.142 31.961 32.500 -1.135 0.000 0.989 186 K HN 0.407 nan 8.250 nan 0.000 0.477 187 R N -0.011 120.295 120.500 -0.325 0.000 2.870 187 R HA 0.816 5.127 4.340 -0.049 0.000 0.262 187 R C -0.434 175.953 176.300 0.146 0.000 1.112 187 R CA -0.724 55.380 56.100 0.006 0.000 0.976 187 R CB 1.709 32.016 30.300 0.012 0.000 1.261 187 R HN 0.852 nan 8.270 nan 0.000 0.453 188 G N 0.114 109.022 108.800 0.180 0.000 2.321 188 G HA2 0.328 4.259 3.960 -0.049 0.000 0.339 188 G HA3 0.328 4.259 3.960 -0.049 0.000 0.339 188 G C -2.117 172.884 174.900 0.169 0.000 1.518 188 G CA -0.104 45.096 45.100 0.166 0.000 0.994 188 G HN 0.796 nan 8.290 nan 0.000 0.668 189 D N -1.157 119.324 120.400 0.136 0.000 2.807 189 D HA 0.720 5.331 4.640 -0.049 0.000 0.279 189 D C 0.287 176.660 176.300 0.122 0.000 1.247 189 D CA 0.674 54.755 54.000 0.135 0.000 0.749 189 D CB 1.246 42.102 40.800 0.093 0.000 1.264 189 D HN 1.244 nan 8.370 nan 0.000 0.421 190 A N -0.156 122.740 122.820 0.126 0.000 2.240 190 A HA 0.809 5.099 4.320 -0.049 0.000 0.292 190 A C -0.024 177.604 177.584 0.074 0.000 1.121 190 A CA -0.019 52.082 52.037 0.107 0.000 0.851 190 A CB 0.708 19.771 19.000 0.104 0.000 1.167 190 A HN 0.762 nan 8.150 nan 0.000 0.503 191 c N -1.748 116.897 118.600 0.076 0.000 3.284 191 c HA 0.490 5.030 4.570 -0.049 0.000 0.348 191 c C -0.289 173.853 174.090 0.088 0.000 1.448 191 c CA -0.527 55.846 56.329 0.072 0.000 1.223 191 c CB 0.622 43.173 42.510 0.068 0.000 1.588 191 c HN 1.076 nan 8.230 nan 0.000 0.451 192 E N 0.298 120.549 120.200 0.086 0.000 2.481 192 E HA 0.349 4.670 4.350 -0.049 0.000 0.263 192 E C 1.119 177.786 176.600 0.112 0.000 0.992 192 E CA 1.669 58.129 56.400 0.100 0.000 0.938 192 E CB 0.192 29.942 29.700 0.083 0.000 0.933 192 E HN 1.582 nan 8.360 nan 0.000 0.453 193 G N 4.340 113.218 108.800 0.130 0.000 2.258 193 G HA2 -0.261 3.670 3.960 -0.049 0.000 0.233 193 G HA3 -0.261 3.670 3.960 -0.049 0.000 0.233 193 G C 0.687 175.689 174.900 0.170 0.000 1.006 193 G CA 0.329 45.516 45.100 0.146 0.000 0.620 193 G HN 0.675 nan 8.290 nan 0.000 0.511 194 D N 1.214 121.704 120.400 0.150 0.000 2.289 194 D HA 0.174 4.785 4.640 -0.049 0.000 0.207 194 D C 1.521 177.911 176.300 0.150 0.000 0.966 194 D CA 0.858 54.944 54.000 0.144 0.000 0.868 194 D CB -0.065 40.806 40.800 0.118 0.000 0.943 194 D HN 0.402 nan 8.370 nan 0.000 0.514 195 S N -0.469 115.328 115.700 0.161 0.000 2.571 195 S HA 0.200 4.641 4.470 -0.049 0.000 0.298 195 S C 1.629 176.285 174.600 0.094 0.000 1.280 195 S CA 0.944 59.243 58.200 0.164 0.000 1.052 195 S CB 0.630 63.975 63.200 0.242 0.000 0.799 195 S HN 0.496 nan 8.310 nan 0.000 0.501 196 G N 1.774 110.618 108.800 0.074 0.000 2.245 196 G HA2 -0.223 3.708 3.960 -0.049 0.000 0.264 196 G HA3 -0.223 3.708 3.960 -0.049 0.000 0.264 196 G C 0.470 175.456 174.900 0.143 0.000 0.985 196 G CA 0.209 45.352 45.100 0.072 0.000 0.625 196 G HN 1.172 nan 8.290 nan 0.000 0.536 197 G N 0.700 109.599 108.800 0.165 0.000 2.651 197 G HA2 0.570 4.501 3.960 -0.049 0.000 0.260 197 G HA3 0.570 4.501 3.960 -0.049 0.000 0.260 197 G C -2.006 173.028 174.900 0.222 0.000 1.216 197 G CA -0.153 45.056 45.100 0.182 0.000 0.913 197 G HN 0.396 nan 8.290 nan 0.000 0.535 198 P HA 0.333 nan 4.420 nan 0.000 0.290 198 P C -1.533 175.923 177.300 0.260 0.000 1.275 198 P CA -0.577 62.665 63.100 0.238 0.000 0.841 198 P CB 1.694 33.508 31.700 0.188 0.000 1.042 199 F N 4.618 124.647 119.950 0.131 0.000 2.402 199 F HA 0.424 4.922 4.527 -0.048 0.000 0.355 199 F C -0.518 175.329 175.800 0.080 0.000 1.123 199 F CA -0.515 57.519 58.000 0.057 0.000 1.021 199 F CB 0.911 39.859 39.000 -0.086 0.000 1.160 199 F HN 0.188 nan 8.300 nan 0.000 0.451 200 V N 4.124 123.922 119.914 -0.193 0.000 3.046 200 V HA 0.721 4.812 4.120 -0.049 0.000 0.316 200 V C -0.768 175.314 176.094 -0.020 0.000 1.104 200 V CA -1.002 61.298 62.300 -0.001 0.000 1.006 200 V CB 2.149 34.023 31.823 0.085 0.000 1.058 200 V HN 0.853 nan 8.190 nan 0.000 0.440 201 M N 1.902 121.574 119.600 0.121 0.000 2.501 201 M HA 0.522 4.973 4.480 -0.049 0.000 0.293 201 M C -0.955 175.252 176.300 -0.155 0.000 1.192 201 M CA -0.533 54.765 55.300 -0.003 0.000 0.886 201 M CB 2.802 35.383 32.600 -0.032 0.000 1.710 201 M HN 0.789 nan 8.290 nan 0.000 0.457 202 K N 1.201 121.261 120.400 -0.567 0.000 2.234 202 K HA 0.366 4.657 4.320 -0.049 0.000 0.277 202 K C 0.262 176.599 176.600 -0.438 0.000 1.038 202 K CA -0.141 55.593 56.287 -0.921 0.000 0.888 202 K CB 1.495 33.111 32.500 -1.472 0.000 1.091 202 K HN 0.750 nan 8.250 nan 0.000 0.467 203 S N 3.737 119.293 115.700 -0.239 0.000 2.154 203 S HA -0.154 4.287 4.470 -0.049 0.000 0.154 203 S C 0.876 175.372 174.600 -0.172 0.000 1.392 203 S CA 1.218 59.331 58.200 -0.146 0.000 2.418 203 S CB -0.419 62.780 63.200 -0.002 0.000 0.325 203 S HN 1.023 nan 8.310 nan 0.000 0.348 204 N N 0.591 119.284 118.700 -0.012 0.000 2.178 204 N HA -0.389 4.322 4.740 -0.049 0.000 0.229 204 N C -0.076 175.432 175.510 -0.003 0.000 1.390 204 N CA 1.311 54.368 53.050 0.011 0.000 0.820 204 N CB -1.563 36.957 38.487 0.055 0.000 1.303 204 N HN 0.678 nan 8.380 nan 0.000 0.628 205 N N -1.453 117.218 118.700 -0.047 0.000 2.800 205 N HA -0.168 4.543 4.740 -0.049 0.000 0.250 205 N C -0.684 174.757 175.510 -0.114 0.000 1.078 205 N CA 1.485 54.478 53.050 -0.094 0.000 0.804 205 N CB -0.735 37.722 38.487 -0.050 0.000 1.135 205 N HN 0.576 nan 8.380 nan 0.000 0.565 206 R N -1.101 119.348 120.500 -0.086 0.000 2.596 206 R HA 0.499 4.810 4.340 -0.049 0.000 0.267 206 R C -0.486 175.666 176.300 -0.246 0.000 1.026 206 R CA -0.484 55.543 56.100 -0.122 0.000 1.087 206 R CB 0.665 30.834 30.300 -0.218 0.000 1.132 206 R HN 0.093 nan 8.270 nan 0.000 0.531 207 W N 0.911 122.064 121.300 -0.244 0.000 2.433 207 W HA 0.340 4.974 4.660 -0.042 0.000 0.315 207 W C -0.727 175.491 176.519 -0.502 0.000 1.087 207 W CA -0.096 57.083 57.345 -0.276 0.000 1.205 207 W CB 0.758 30.015 29.460 -0.339 0.000 1.288 207 W HN 0.376 nan 8.180 nan 0.000 0.504 208 Y N 1.278 121.552 120.300 -0.043 0.000 2.446 208 Y HA 0.242 4.764 4.550 -0.047 0.000 0.345 208 Y C 0.140 176.001 175.900 -0.066 0.000 0.984 208 Y CA -1.314 56.737 58.100 -0.081 0.000 1.058 208 Y CB 1.936 40.360 38.460 -0.059 0.000 1.220 208 Y HN 0.296 nan 8.280 nan 0.000 0.455 209 Q N 3.369 123.207 119.800 0.064 0.000 2.337 209 Q HA 0.207 4.518 4.340 -0.049 0.000 0.255 209 Q C -0.021 176.100 176.000 0.202 0.000 0.997 209 Q CA -0.371 55.486 55.803 0.089 0.000 0.925 209 Q CB 0.670 29.430 28.738 0.037 0.000 1.212 209 Q HN 0.768 nan 8.270 nan 0.000 0.436 210 M N 2.086 121.848 119.600 0.270 0.000 2.534 210 M HA 0.293 4.744 4.480 -0.049 0.000 0.263 210 M C 0.696 177.216 176.300 0.367 0.000 1.152 210 M CA 0.518 55.966 55.300 0.247 0.000 1.145 210 M CB 0.267 32.952 32.600 0.141 0.000 1.333 210 M HN 0.591 nan 8.290 nan 0.000 0.477 211 G N 0.326 109.414 108.800 0.479 0.000 2.695 211 G HA2 0.726 4.657 3.960 -0.049 0.000 0.290 211 G HA3 0.726 4.657 3.960 -0.049 0.000 0.290 211 G C -1.498 173.613 174.900 0.353 0.000 1.410 211 G CA -0.597 44.746 45.100 0.405 0.000 0.844 211 G HN 0.117 nan 8.290 nan 0.000 0.478 212 I N 0.733 121.478 120.570 0.290 0.000 2.436 212 I HA 0.254 4.395 4.170 -0.049 0.000 0.289 212 I C 0.088 176.362 176.117 0.262 0.000 1.010 212 I CA -1.025 60.439 61.300 0.273 0.000 1.098 212 I CB 2.258 40.381 38.000 0.205 0.000 1.266 212 I HN 0.134 nan 8.210 nan 0.000 0.434 213 V N 5.314 125.394 119.914 0.276 0.000 2.539 213 V HA -0.068 4.023 4.120 -0.049 0.000 0.300 213 V C 0.876 176.992 176.094 0.037 0.000 1.019 213 V CA 0.837 63.170 62.300 0.055 0.000 1.160 213 V CB 0.694 32.599 31.823 0.137 0.000 0.901 213 V HN 0.981 nan 8.190 nan 0.000 0.481 214 S N 5.121 120.751 115.700 -0.118 0.000 3.142 214 S HA 0.340 4.781 4.470 -0.049 0.000 0.223 214 S C -0.093 174.626 174.600 0.198 0.000 0.939 214 S CA -0.045 58.251 58.200 0.159 0.000 0.826 214 S CB 0.562 63.879 63.200 0.194 0.000 0.823 214 S HN 0.877 nan 8.310 nan 0.000 0.612 215 W N 0.256 121.501 121.300 -0.091 0.000 3.074 215 W HA 0.674 5.305 4.660 -0.049 0.000 0.332 215 W C -0.640 175.863 176.519 -0.026 0.000 1.253 215 W CA -0.719 56.569 57.345 -0.095 0.000 1.180 215 W CB 0.445 29.821 29.460 -0.141 0.000 1.445 215 W HN 0.508 nan 8.180 nan 0.000 0.573 216 G N 0.578 109.515 108.800 0.228 0.000 2.623 216 G HA2 0.535 4.466 3.960 -0.049 0.000 0.290 216 G HA3 0.535 4.466 3.960 -0.049 0.000 0.290 216 G C -1.934 173.105 174.900 0.232 0.000 1.437 216 G CA -0.826 44.349 45.100 0.125 0.000 0.798 216 G HN 0.508 nan 8.290 nan 0.000 0.488 220 c N 1.060 119.680 118.600 0.034 0.000 3.206 220 c HA 0.778 5.319 4.570 -0.049 0.000 0.206 220 c C -0.014 174.092 174.090 0.027 0.000 1.836 220 c CA -0.725 55.625 56.329 0.035 0.000 1.382 220 c CB -1.383 41.154 42.510 0.044 0.000 2.405 220 c HN 0.554 nan 8.230 nan 0.000 0.516 221 R N 0.603 121.089 120.500 -0.023 0.000 3.737 221 R HA 0.117 4.428 4.340 -0.049 0.000 0.240 221 R C -1.994 174.260 176.300 -0.078 0.000 1.044 221 R CA -0.396 55.684 56.100 -0.034 0.000 1.164 221 R CB 0.671 30.955 30.300 -0.027 0.000 1.244 221 R HN 0.303 nan 8.270 nan 0.000 0.537 222 D N 0.119 120.484 120.400 -0.058 0.000 2.443 222 D HA 0.348 4.959 4.640 -0.049 0.000 0.239 222 D C 1.393 177.627 176.300 -0.110 0.000 1.136 222 D CA 2.098 56.053 54.000 -0.075 0.000 0.879 222 D CB 0.527 41.308 40.800 -0.031 0.000 1.195 222 D HN 0.725 nan 8.370 nan 0.000 0.443 223 G N 0.995 109.690 108.800 -0.176 0.000 2.184 223 G HA2 -0.263 3.668 3.960 -0.049 0.000 0.264 223 G HA3 -0.263 3.668 3.960 -0.049 0.000 0.264 223 G C 0.343 175.068 174.900 -0.291 0.000 0.975 223 G CA 0.212 45.215 45.100 -0.162 0.000 0.642 223 G HN 0.392 nan 8.290 nan 0.000 0.536 224 K N -0.711 119.427 120.400 -0.437 0.000 2.295 224 K HA 0.792 5.083 4.320 -0.049 0.000 0.239 224 K C -0.886 175.305 176.600 -0.681 0.000 0.991 224 K CA -0.624 55.459 56.287 -0.341 0.000 0.845 224 K CB 1.701 34.140 32.500 -0.102 0.000 1.197 224 K HN 0.217 nan 8.250 nan 0.000 0.441 225 Y N -1.720 118.614 120.300 0.058 0.000 2.571 225 Y HA 0.404 4.925 4.550 -0.049 0.000 0.341 225 Y C 0.602 176.436 175.900 -0.111 0.000 1.076 225 Y CA -1.207 56.861 58.100 -0.052 0.000 1.029 225 Y CB 1.923 40.273 38.460 -0.183 0.000 1.308 225 Y HN 0.678 nan 8.280 nan 0.000 0.461 226 G N 0.924 109.714 108.800 -0.016 0.000 2.444 226 G HA2 0.510 4.441 3.960 -0.049 0.000 0.268 226 G HA3 0.510 4.441 3.960 -0.049 0.000 0.268 226 G C -1.515 173.039 174.900 -0.575 0.000 1.203 226 G CA -0.175 44.792 45.100 -0.222 0.000 0.835 226 G HN 0.303 nan 8.290 nan 0.000 0.543 227 F N -0.133 119.252 119.950 -0.941 0.000 2.492 227 F HA 0.604 5.102 4.527 -0.049 0.000 0.327 227 F C -0.446 174.718 175.800 -1.059 0.000 1.079 227 F CA -0.549 56.861 58.000 -0.982 0.000 0.967 227 F CB 2.116 40.221 39.000 -1.491 0.000 1.169 227 F HN 0.315 nan 8.300 nan 0.000 0.472 228 Y N -0.419 119.506 120.300 -0.626 0.000 2.512 228 Y HA 0.415 4.935 4.550 -0.050 0.000 0.348 228 Y C 0.076 175.720 175.900 -0.427 0.000 0.990 228 Y CA -1.386 56.338 58.100 -0.627 0.000 1.033 228 Y CB 1.694 39.407 38.460 -1.244 0.000 1.259 228 Y HN 0.397 nan 8.280 nan 0.000 0.461 229 T N 2.501 117.059 114.554 0.007 0.000 2.834 229 T HA -0.028 4.293 4.350 -0.049 0.000 0.298 229 T C -0.244 174.593 174.700 0.229 0.000 0.966 229 T CA -0.069 62.113 62.100 0.137 0.000 1.141 229 T CB -0.189 68.780 68.868 0.168 0.000 0.905 229 T HN 0.447 nan 8.240 nan 0.000 0.535 230 H N 4.517 123.720 119.070 0.222 0.000 3.157 230 H HA 0.164 4.691 4.556 -0.048 0.000 0.260 230 H C 1.028 176.510 175.328 0.257 0.000 1.232 230 H CA -0.557 55.701 56.048 0.349 0.000 1.488 230 H CB -0.025 29.917 29.762 0.300 0.000 1.548 230 H HN 0.391 nan 8.280 nan 0.000 0.487 231 V N 6.015 126.192 119.914 0.439 0.000 2.287 231 V HA -0.298 3.793 4.120 -0.049 0.000 0.248 231 V C 2.239 178.548 176.094 0.358 0.000 1.053 231 V CA 1.895 64.405 62.300 0.351 0.000 1.027 231 V CB -0.932 31.070 31.823 0.298 0.000 0.646 231 V HN 0.589 nan 8.190 nan 0.000 0.447 232 F N 1.393 121.553 119.950 0.349 0.000 2.091 232 F HA -0.198 4.299 4.527 -0.049 0.000 0.299 232 F C 2.608 178.510 175.800 0.170 0.000 1.103 232 F CA 1.718 59.868 58.000 0.250 0.000 1.228 232 F CB -0.338 38.803 39.000 0.234 0.000 0.984 232 F HN -0.034 nan 8.300 nan 0.000 0.477 233 R N 0.333 120.816 120.500 -0.028 0.000 2.200 233 R HA -0.093 4.218 4.340 -0.049 0.000 0.234 233 R C 1.745 177.952 176.300 -0.155 0.000 1.127 233 R CA 1.196 57.145 56.100 -0.251 0.000 0.989 233 R CB -0.826 29.297 30.300 -0.296 0.000 0.869 233 R HN 0.395 nan 8.270 nan 0.000 0.459 234 L N -0.275 120.935 121.223 -0.022 0.000 2.808 234 L HA 0.189 4.500 4.340 -0.049 0.000 0.246 234 L C 1.966 178.915 176.870 0.131 0.000 1.153 234 L CA -0.097 54.797 54.840 0.091 0.000 0.956 234 L CB 0.114 42.269 42.059 0.161 0.000 1.270 234 L HN -0.068 nan 8.230 nan 0.000 0.528 235 K N 1.630 122.009 120.400 -0.035 0.000 2.211 235 K HA -0.219 4.071 4.320 -0.049 0.000 0.204 235 K C 2.405 178.996 176.600 -0.014 0.000 1.047 235 K CA 1.660 57.936 56.287 -0.019 0.000 0.935 235 K CB 0.124 32.577 32.500 -0.079 0.000 0.728 235 K HN 0.328 nan 8.250 nan 0.000 0.452 236 K N 0.161 120.546 120.400 -0.025 0.000 2.097 236 K HA -0.188 4.103 4.320 -0.049 0.000 0.205 236 K C 1.459 178.093 176.600 0.057 0.000 1.050 236 K CA 1.480 57.766 56.287 -0.002 0.000 0.938 236 K CB -1.214 31.284 32.500 -0.003 0.000 0.718 236 K HN 0.548 nan 8.250 nan 0.000 0.442 237 W N 0.695 121.979 121.300 -0.026 0.000 2.381 237 W HA 0.012 4.642 4.660 -0.050 0.000 0.301 237 W C 1.653 178.141 176.519 -0.052 0.000 1.205 237 W CA 1.312 58.644 57.345 -0.020 0.000 1.285 237 W CB 0.009 29.504 29.460 0.059 0.000 1.133 237 W HN 0.210 nan 8.180 nan 0.000 0.521 238 I N 0.669 121.206 120.570 -0.056 0.000 2.179 238 I HA -0.378 3.763 4.170 -0.049 0.000 0.242 238 I C 2.553 178.433 176.117 -0.396 0.000 1.088 238 I CA 1.763 62.886 61.300 -0.297 0.000 1.357 238 I CB -0.782 37.196 38.000 -0.036 0.000 1.051 238 I HN 0.100 nan 8.210 nan 0.000 0.409 239 Q N 0.659 120.314 119.800 -0.241 0.000 1.993 239 Q HA -0.276 4.035 4.340 -0.049 0.000 0.202 239 Q C 2.271 178.094 176.000 -0.296 0.000 0.984 239 Q CA 1.725 57.390 55.803 -0.231 0.000 0.837 239 Q CB -0.257 28.403 28.738 -0.130 0.000 0.902 239 Q HN 0.359 nan 8.270 nan 0.000 0.423 240 K N 0.416 120.651 120.400 -0.275 0.000 2.032 240 K HA -0.248 4.043 4.320 -0.049 0.000 0.218 240 K C 2.026 178.393 176.600 -0.388 0.000 1.054 240 K CA 2.025 58.142 56.287 -0.283 0.000 0.941 240 K CB -0.248 32.113 32.500 -0.231 0.000 0.720 240 K HN 0.048 nan 8.250 nan 0.000 0.449 241 V N 1.599 121.177 119.914 -0.560 0.000 2.233 241 V HA -0.293 3.798 4.120 -0.049 0.000 0.247 241 V C 2.372 178.182 176.094 -0.474 0.000 1.050 241 V CA 2.161 64.147 62.300 -0.524 0.000 1.010 241 V CB -0.407 30.849 31.823 -0.946 0.000 0.637 241 V HN 0.359 nan 8.190 nan 0.000 0.444 242 I N 1.484 121.611 120.570 -0.737 0.000 2.151 242 I HA -0.310 3.831 4.170 -0.049 0.000 0.243 242 I C 2.304 178.224 176.117 -0.328 0.000 1.080 242 I CA 2.365 63.178 61.300 -0.812 0.000 1.339 242 I CB -0.655 36.791 38.000 -0.923 0.000 1.039 242 I HN 0.595 nan 8.210 nan 0.000 0.409 243 D N -0.131 120.099 120.400 -0.283 0.000 2.249 243 D HA -0.233 4.378 4.640 -0.049 0.000 0.205 243 D C 2.027 178.202 176.300 -0.208 0.000 0.962 243 D CA 0.646 54.538 54.000 -0.180 0.000 0.860 243 D CB -0.450 40.257 40.800 -0.155 0.000 0.955 243 D HN 0.423 nan 8.370 nan 0.000 0.505 244 Q N -0.862 118.725 119.800 -0.355 0.000 2.245 244 Q HA 0.003 4.314 4.340 -0.049 0.000 0.201 244 Q C 0.332 175.906 176.000 -0.710 0.000 0.955 244 Q CA 0.747 56.191 55.803 -0.599 0.000 0.870 244 Q CB 0.011 28.214 28.738 -0.892 0.000 0.945 244 Q HN 0.397 nan 8.270 nan 0.000 0.461 245 F N -0.335 119.594 119.950 -0.034 0.000 2.735 245 F HA 0.431 4.929 4.527 -0.048 0.000 0.308 245 F C 0.712 176.659 175.800 0.245 0.000 1.112 245 F CA 0.021 58.084 58.000 0.105 0.000 1.235 245 F CB 1.227 40.298 39.000 0.118 0.000 1.027 245 F HN 0.152 nan 8.300 nan 0.000 0.528 246 G N 0.000 108.977 108.800 0.295 0.000 5.446 246 G HA2 0.000 3.931 3.960 -0.049 0.000 0.244 246 G HA3 0.000 3.931 3.960 -0.049 0.000 0.244 246 G CA 0.000 45.294 45.100 0.323 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925