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 1k1l_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.098 176.117 -0.032 0.000 1.063 16 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 16 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 17 V N 4.394 124.305 119.914 -0.006 0.000 2.439 17 V HA 0.659 4.814 4.120 0.058 0.000 0.282 17 V C 1.227 177.324 176.094 0.005 0.000 1.039 17 V CA 0.654 62.950 62.300 -0.006 0.000 0.913 17 V CB 1.263 33.089 31.823 0.005 0.000 0.983 17 V HN 1.135 nan 8.190 nan 0.000 0.460 18 G N 3.590 112.387 108.800 -0.004 0.000 2.168 18 G HA2 -0.186 3.809 3.960 0.058 0.000 0.263 18 G HA3 -0.186 3.809 3.960 0.058 0.000 0.263 18 G C 0.571 175.482 174.900 0.019 0.000 0.977 18 G CA 0.341 45.438 45.100 -0.005 0.000 0.659 18 G HN 1.281 nan 8.290 nan 0.000 0.533 19 G N -0.619 108.189 108.800 0.013 0.000 2.531 19 G HA2 0.788 4.783 3.960 0.058 0.000 0.253 19 G HA3 0.788 4.783 3.960 0.058 0.000 0.253 19 G C -0.252 174.703 174.900 0.091 0.000 1.439 19 G CA -0.265 44.848 45.100 0.021 0.000 1.056 19 G HN 1.378 nan 8.290 nan 0.000 0.555 20 Y N -3.511 116.768 120.300 -0.036 0.000 2.588 20 Y HA 0.654 5.240 4.550 0.061 0.000 0.343 20 Y C -0.152 175.721 175.900 -0.045 0.000 1.065 20 Y CA -1.395 56.684 58.100 -0.035 0.000 1.038 20 Y CB 0.523 38.965 38.460 -0.029 0.000 1.297 20 Y HN 0.427 nan 8.280 nan 0.000 0.467 21 T N 1.837 116.443 114.554 0.088 0.000 2.817 21 T HA 0.056 4.440 4.350 0.058 0.000 0.295 21 T C 0.861 175.578 174.700 0.029 0.000 0.958 21 T CA -0.118 61.983 62.100 0.001 0.000 1.157 21 T CB 0.238 69.134 68.868 0.047 0.000 0.898 21 T HN 0.918 nan 8.240 nan 0.000 0.536 22 c N 2.733 121.253 118.600 -0.133 0.000 2.436 22 c HA 0.363 4.967 4.570 0.058 0.000 0.277 22 c C 1.673 175.780 174.090 0.028 0.000 1.241 22 c CA 0.545 56.821 56.329 -0.089 0.000 1.721 22 c CB -1.559 40.836 42.510 -0.192 0.000 2.043 22 c HN 1.228 nan 8.230 nan 0.000 0.472 23 G N -0.980 107.821 108.800 0.002 0.000 2.764 23 G HA2 0.451 4.445 3.960 0.058 0.000 0.678 23 G HA3 0.451 4.445 3.960 0.058 0.000 0.678 23 G C -0.521 174.383 174.900 0.006 0.000 1.341 23 G CA -0.463 44.650 45.100 0.022 0.000 0.836 23 G HN 1.063 nan 8.290 nan 0.000 0.632 24 A N 2.372 125.204 122.820 0.019 0.000 2.572 24 A HA 0.402 4.756 4.320 0.058 0.000 0.256 24 A C 1.519 179.111 177.584 0.014 0.000 1.041 24 A CA 1.251 53.303 52.037 0.024 0.000 0.790 24 A CB -0.322 18.695 19.000 0.030 0.000 0.947 24 A HN 1.976 nan 8.150 nan 0.000 0.518 25 N N 1.201 119.908 118.700 0.010 0.000 2.714 25 N HA -0.211 4.564 4.740 0.058 0.000 0.250 25 N C 0.913 176.407 175.510 -0.027 0.000 1.117 25 N CA 1.536 54.584 53.050 -0.004 0.000 0.719 25 N CB -1.769 36.726 38.487 0.012 0.000 1.081 25 N HN 1.060 nan 8.380 nan 0.000 0.557 26 T N -3.922 110.608 114.554 -0.040 0.000 3.088 26 T HA 0.162 4.547 4.350 0.058 0.000 0.259 26 T C 0.931 175.581 174.700 -0.082 0.000 1.122 26 T CA 0.488 62.568 62.100 -0.034 0.000 1.095 26 T CB 0.439 69.301 68.868 -0.009 0.000 0.930 26 T HN 0.059 nan 8.240 nan 0.000 0.508 27 V N 3.789 123.591 119.914 -0.186 0.000 2.320 27 V HA 0.280 4.435 4.120 0.058 0.000 0.257 27 V C -1.596 174.209 176.094 -0.481 0.000 0.996 27 V CA -1.674 60.363 62.300 -0.437 0.000 0.928 27 V CB 1.177 32.701 31.823 -0.498 0.000 1.169 27 V HN 0.189 nan 8.190 nan 0.000 0.475 28 P HA -0.144 nan 4.420 nan 0.000 0.228 28 P C 0.852 178.118 177.300 -0.057 0.000 1.151 28 P CA 1.211 64.250 63.100 -0.102 0.000 0.770 28 P CB 0.053 31.763 31.700 0.017 0.000 0.786 29 Y N -1.865 118.462 120.300 0.046 0.000 2.457 29 Y HA 0.452 5.041 4.550 0.066 0.000 0.263 29 Y C 1.087 177.026 175.900 0.065 0.000 1.164 29 Y CA -1.227 56.905 58.100 0.053 0.000 1.274 29 Y CB -1.171 37.315 38.460 0.043 0.000 1.097 29 Y HN -0.175 nan 8.280 nan 0.000 0.523 30 Q N 2.146 121.793 119.800 -0.257 0.000 2.297 30 Q HA 0.411 4.786 4.340 0.058 0.000 0.267 30 Q C -1.171 174.914 176.000 0.142 0.000 1.006 30 Q CA -0.077 55.686 55.803 -0.067 0.000 0.896 30 Q CB 1.038 29.638 28.738 -0.230 0.000 1.186 30 Q HN 0.258 nan 8.270 nan 0.000 0.392 31 V N 3.421 123.459 119.914 0.206 0.000 2.628 31 V HA 0.565 4.720 4.120 0.058 0.000 0.306 31 V C -0.667 175.579 176.094 0.252 0.000 1.045 31 V CA -0.733 61.682 62.300 0.191 0.000 0.905 31 V CB 2.146 34.034 31.823 0.108 0.000 0.997 31 V HN 0.824 nan 8.190 nan 0.000 0.436 32 S N 4.842 120.595 115.700 0.088 0.000 2.456 32 S HA 0.645 5.150 4.470 0.058 0.000 0.316 32 S C -0.827 173.622 174.600 -0.251 0.000 1.089 32 S CA -0.622 57.545 58.200 -0.056 0.000 1.101 32 S CB 0.441 63.397 63.200 -0.408 0.000 0.995 32 S HN 0.549 nan 8.310 nan 0.000 0.468 33 L N 5.631 126.561 121.223 -0.488 0.000 2.265 33 L HA 0.491 4.866 4.340 0.058 0.000 0.288 33 L C 0.708 177.084 176.870 -0.823 0.000 1.058 33 L CA -0.574 53.857 54.840 -0.683 0.000 0.809 33 L CB 0.696 42.165 42.059 -0.985 0.000 1.179 33 L HN 0.666 nan 8.230 nan 0.000 0.429 38 G N 0.717 109.433 108.800 -0.141 0.000 2.176 38 G HA2 -0.119 3.875 3.960 0.058 0.000 0.253 38 G HA3 -0.119 3.875 3.960 0.058 0.000 0.253 38 G C -0.125 174.867 174.900 0.154 0.000 0.979 38 G CA 0.856 45.968 45.100 0.021 0.000 0.641 38 G HN 2.240 nan 8.290 nan 0.000 0.530 39 Y N -3.141 117.138 120.300 -0.035 0.000 2.717 39 Y HA 0.633 5.212 4.550 0.049 0.000 0.345 39 Y C -0.637 175.282 175.900 0.032 0.000 1.187 39 Y CA -1.232 56.854 58.100 -0.025 0.000 1.128 39 Y CB 0.080 38.523 38.460 -0.030 0.000 1.360 39 Y HN 0.517 nan 8.280 nan 0.000 0.467 40 H N 2.701 121.740 119.070 -0.051 0.000 2.767 40 H HA 0.417 5.021 4.556 0.080 0.000 0.316 40 H C -0.111 175.239 175.328 0.037 0.000 1.059 40 H CA 0.153 56.099 56.048 -0.170 0.000 1.461 40 H CB 0.609 30.234 29.762 -0.227 0.000 1.475 40 H HN 0.648 nan 8.280 nan 0.000 0.531 41 F N 1.188 120.771 119.950 -0.612 0.000 2.817 41 F HA 0.462 5.024 4.527 0.059 0.000 0.333 41 F C -0.550 175.056 175.800 -0.324 0.000 1.085 41 F CA -0.686 57.142 58.000 -0.287 0.000 1.170 41 F CB -0.041 38.843 39.000 -0.194 0.000 1.066 41 F HN 0.459 nan 8.300 nan 0.000 0.564 42 c N 0.215 118.113 118.600 -1.169 0.000 3.275 42 c HA 0.743 5.348 4.570 0.058 0.000 0.340 42 c C 0.489 174.301 174.090 -0.463 0.000 1.366 42 c CA -0.544 55.423 56.329 -0.604 0.000 1.227 42 c CB 1.182 43.413 42.510 -0.466 0.000 1.512 42 c HN 0.697 nan 8.230 nan 0.000 0.461 43 G N -0.326 108.435 108.800 -0.064 0.000 2.820 43 G HA2 0.884 4.878 3.960 0.058 0.000 0.291 43 G HA3 0.884 4.878 3.960 0.058 0.000 0.291 43 G C -0.361 174.558 174.900 0.031 0.000 1.323 43 G CA 0.110 45.282 45.100 0.121 0.000 1.055 43 G HN 1.537 nan 8.290 nan 0.000 0.520 44 G N -1.848 107.010 108.800 0.097 0.000 2.495 44 G HA2 0.543 4.538 3.960 0.058 0.000 0.294 44 G HA3 0.543 4.538 3.960 0.058 0.000 0.294 44 G C -1.426 173.559 174.900 0.142 0.000 1.397 44 G CA -0.233 44.917 45.100 0.084 0.000 0.790 44 G HN 0.995 nan 8.290 nan 0.000 0.486 45 S N -0.794 114.996 115.700 0.150 0.000 2.538 45 S HA 0.549 5.053 4.470 0.058 0.000 0.288 45 S C -1.051 173.656 174.600 0.178 0.000 1.108 45 S CA -0.515 57.811 58.200 0.211 0.000 0.971 45 S CB 1.839 65.157 63.200 0.197 0.000 1.041 45 S HN 0.781 nan 8.310 nan 0.000 0.483 46 L N 4.541 125.886 121.223 0.204 0.000 2.315 46 L HA 0.454 4.829 4.340 0.058 0.000 0.283 46 L C 0.660 177.618 176.870 0.146 0.000 1.089 46 L CA 0.072 55.012 54.840 0.167 0.000 0.833 46 L CB 0.064 42.220 42.059 0.161 0.000 1.170 46 L HN 0.824 nan 8.230 nan 0.000 0.442 47 I N 1.228 121.880 120.570 0.137 0.000 3.783 47 I HA 0.382 4.586 4.170 0.058 0.000 0.310 47 I C -0.074 176.103 176.117 0.100 0.000 1.274 47 I CA -0.097 61.261 61.300 0.097 0.000 1.294 47 I CB -0.127 37.919 38.000 0.077 0.000 1.051 47 I HN 0.698 nan 8.210 nan 0.000 0.435 48 N N -0.431 118.353 118.700 0.141 0.000 3.185 48 N HA 0.066 4.841 4.740 0.058 0.000 0.238 48 N C 0.383 175.973 175.510 0.135 0.000 1.451 48 N CA -0.086 53.044 53.050 0.133 0.000 0.888 48 N CB 0.728 39.304 38.487 0.148 0.000 1.413 48 N HN -0.078 nan 8.380 nan 0.000 0.511 49 S N -1.245 114.517 115.700 0.104 0.000 2.462 49 S HA -0.229 4.275 4.470 0.058 0.000 0.243 49 S C 0.963 175.590 174.600 0.044 0.000 1.003 49 S CA 1.635 59.877 58.200 0.070 0.000 0.970 49 S CB -0.368 62.863 63.200 0.052 0.000 0.762 49 S HN 0.702 nan 8.310 nan 0.000 0.510 50 Q N -1.436 118.399 119.800 0.058 0.000 2.140 50 Q HA 0.305 4.680 4.340 0.058 0.000 0.227 50 Q C -1.334 174.516 176.000 -0.251 0.000 0.798 50 Q CA -0.402 55.340 55.803 -0.102 0.000 0.987 50 Q CB 0.770 29.414 28.738 -0.156 0.000 1.161 50 Q HN 0.660 nan 8.270 nan 0.000 0.480 51 W N 0.163 121.470 121.300 0.012 0.000 2.739 51 W HA 0.573 5.267 4.660 0.057 0.000 0.331 51 W C -0.901 175.632 176.519 0.023 0.000 1.049 51 W CA -0.662 56.689 57.345 0.009 0.000 1.234 51 W CB 1.628 31.085 29.460 -0.006 0.000 1.404 51 W HN -0.305 nan 8.180 nan 0.000 0.477 52 V N 3.955 124.034 119.914 0.275 0.000 2.555 52 V HA 0.504 4.659 4.120 0.058 0.000 0.302 52 V C -0.797 175.416 176.094 0.199 0.000 1.038 52 V CA -1.178 61.233 62.300 0.185 0.000 0.887 52 V CB 1.807 33.692 31.823 0.104 0.000 0.991 52 V HN 0.300 nan 8.190 nan 0.000 0.434 53 V N 4.487 124.494 119.914 0.155 0.000 2.370 53 V HA 0.797 4.952 4.120 0.058 0.000 0.283 53 V C -0.003 176.148 176.094 0.096 0.000 1.023 53 V CA 0.531 62.911 62.300 0.133 0.000 0.857 53 V CB 1.624 33.517 31.823 0.117 0.000 0.985 53 V HN 1.024 nan 8.190 nan 0.000 0.443 54 S N 4.942 120.685 115.700 0.072 0.000 2.911 54 S HA 0.912 5.417 4.470 0.058 0.000 0.319 54 S C -0.344 174.242 174.600 -0.024 0.000 1.154 54 S CA -0.035 58.177 58.200 0.020 0.000 0.857 54 S CB 1.810 65.009 63.200 -0.001 0.000 1.279 54 S HN 1.412 nan 8.310 nan 0.000 0.593 55 A N 0.511 123.271 122.820 -0.101 0.000 2.306 55 A HA 0.751 5.106 4.320 0.058 0.000 0.314 55 A C 1.110 178.554 177.584 -0.233 0.000 1.164 55 A CA 0.083 52.009 52.037 -0.185 0.000 0.822 55 A CB 0.536 19.341 19.000 -0.324 0.000 1.130 55 A HN 1.275 nan 8.150 nan 0.000 0.496 56 A N 1.180 123.818 122.820 -0.303 0.000 1.940 56 A HA -0.188 4.166 4.320 0.058 0.000 0.219 56 A C 1.740 179.092 177.584 -0.387 0.000 1.176 56 A CA 1.854 53.603 52.037 -0.480 0.000 0.631 56 A CB -1.063 17.287 19.000 -1.083 0.000 0.814 56 A HN 1.111 nan 8.150 nan 0.000 0.446 57 H N -2.341 116.575 119.070 -0.257 0.000 2.567 57 H HA 0.008 4.598 4.556 0.057 0.000 0.276 57 H C 1.176 176.561 175.328 0.094 0.000 1.016 57 H CA 1.102 57.157 56.048 0.012 0.000 1.186 57 H CB -0.455 29.384 29.762 0.129 0.000 1.351 57 H HN 0.410 nan 8.280 nan 0.000 0.605 58 c N 0.652 119.187 118.600 -0.109 0.000 2.791 58 c HA 0.086 4.690 4.570 0.058 0.000 0.270 58 c C 0.770 174.961 174.090 0.167 0.000 1.257 58 c CA -0.681 55.680 56.329 0.053 0.000 1.699 58 c CB -1.840 40.641 42.510 -0.048 0.000 1.904 58 c HN 0.590 nan 8.230 nan 0.000 0.603 59 Y N 3.386 123.697 120.300 0.018 0.000 2.810 59 Y HA 0.225 4.811 4.550 0.060 0.000 0.332 59 Y C 0.358 176.259 175.900 0.002 0.000 1.243 59 Y CA 1.113 59.225 58.100 0.021 0.000 1.537 59 Y CB 0.056 38.514 38.460 -0.003 0.000 1.265 59 Y HN 0.321 nan 8.280 nan 0.000 0.572 60 K N 3.552 123.382 120.400 -0.950 0.000 2.587 60 K HA 0.434 4.789 4.320 0.058 0.000 0.276 60 K C -1.466 174.668 176.600 -0.775 0.000 0.956 60 K CA -0.544 55.286 56.287 -0.761 0.000 0.857 60 K CB 1.207 33.342 32.500 -0.610 0.000 1.431 60 K HN 0.672 nan 8.250 nan 0.000 0.420 61 S N 0.235 115.635 115.700 -0.500 0.000 2.646 61 S HA 0.649 5.153 4.470 0.058 0.000 0.276 61 S C 0.618 175.083 174.600 -0.224 0.000 1.222 61 S CA 0.187 58.207 58.200 -0.299 0.000 1.014 61 S CB 1.273 64.379 63.200 -0.156 0.000 0.991 61 S HN 1.296 nan 8.310 nan 0.000 0.533 62 G N 0.992 109.701 108.800 -0.151 0.000 2.291 62 G HA2 -0.183 3.812 3.960 0.058 0.000 0.271 62 G HA3 -0.183 3.812 3.960 0.058 0.000 0.271 62 G C -0.318 174.507 174.900 -0.124 0.000 1.099 62 G CA -0.182 44.844 45.100 -0.123 0.000 0.919 62 G HN 0.794 nan 8.290 nan 0.000 0.496 63 I N 0.282 120.794 120.570 -0.097 0.000 2.331 63 I HA 0.338 4.542 4.170 0.058 0.000 0.292 63 I C 0.550 176.632 176.117 -0.058 0.000 0.998 63 I CA -0.408 60.868 61.300 -0.040 0.000 1.267 63 I CB 1.672 39.669 38.000 -0.004 0.000 1.386 63 I HN 0.331 nan 8.210 nan 0.000 0.476 64 Q N 6.107 125.859 119.800 -0.079 0.000 2.322 64 Q HA 0.462 4.837 4.340 0.058 0.000 0.265 64 Q C -1.523 174.390 176.000 -0.143 0.000 0.985 64 Q CA -0.699 55.036 55.803 -0.114 0.000 0.849 64 Q CB 2.048 30.686 28.738 -0.166 0.000 1.274 64 Q HN 0.487 nan 8.270 nan 0.000 0.449 65 V N 4.997 124.851 119.914 -0.100 0.000 2.432 65 V HA 0.415 4.570 4.120 0.058 0.000 0.275 65 V C -0.132 175.923 176.094 -0.065 0.000 1.043 65 V CA -0.383 61.864 62.300 -0.088 0.000 0.925 65 V CB 1.160 32.958 31.823 -0.041 0.000 0.985 65 V HN 0.738 nan 8.190 nan 0.000 0.466 66 R N 5.251 125.693 120.500 -0.096 0.000 2.337 66 R HA 0.568 4.943 4.340 0.058 0.000 0.319 66 R C -1.079 175.261 176.300 0.066 0.000 0.954 66 R CA -0.705 55.386 56.100 -0.015 0.000 0.840 66 R CB 1.319 31.475 30.300 -0.240 0.000 1.164 66 R HN 0.451 nan 8.270 nan 0.000 0.472 70 E N 0.273 120.566 120.200 0.154 0.000 2.277 70 E HA 0.436 4.821 4.350 0.058 0.000 0.274 70 E C -0.012 176.756 176.600 0.280 0.000 1.022 70 E CA -0.314 56.188 56.400 0.170 0.000 0.853 70 E CB 2.708 32.445 29.700 0.061 0.000 1.086 70 E HN 0.201 nan 8.360 nan 0.000 0.397 71 D N 0.671 121.207 120.400 0.227 0.000 3.106 71 D HA -0.064 4.611 4.640 0.058 0.000 0.216 71 D C -0.139 176.336 176.300 0.292 0.000 1.540 71 D CA -0.136 54.016 54.000 0.253 0.000 1.389 71 D CB 0.230 41.107 40.800 0.129 0.000 1.080 71 D HN 0.252 nan 8.370 nan 0.000 0.270 72 N N 1.207 119.997 118.700 0.150 0.000 2.401 72 N HA 0.072 4.846 4.740 0.058 0.000 0.255 72 N C 1.180 176.696 175.510 0.011 0.000 1.110 72 N CA -0.052 53.058 53.050 0.100 0.000 0.949 72 N CB 0.610 39.137 38.487 0.066 0.000 1.110 72 N HN 0.468 nan 8.380 nan 0.000 0.490 73 I N 0.457 120.960 120.570 -0.112 0.000 3.291 73 I HA 0.038 4.242 4.170 0.058 0.000 0.279 73 I C 0.642 176.677 176.117 -0.137 0.000 1.294 73 I CA 0.496 61.634 61.300 -0.270 0.000 1.428 73 I CB -0.063 37.557 38.000 -0.633 0.000 1.070 73 I HN 0.267 nan 8.210 nan 0.000 0.478 74 N N 0.960 119.625 118.700 -0.058 0.000 2.282 74 N HA 0.209 4.984 4.740 0.058 0.000 0.185 74 N C 0.063 175.578 175.510 0.008 0.000 1.099 74 N CA 0.332 53.369 53.050 -0.022 0.000 0.878 74 N CB 1.630 40.112 38.487 -0.007 0.000 0.993 74 N HN 0.189 nan 8.380 nan 0.000 0.481 75 V N 1.446 121.371 119.914 0.018 0.000 2.680 75 V HA 0.314 4.469 4.120 0.058 0.000 0.309 75 V C 0.057 176.175 176.094 0.041 0.000 1.052 75 V CA -0.794 61.524 62.300 0.029 0.000 0.908 75 V CB 2.786 34.625 31.823 0.026 0.000 1.001 75 V HN -0.267 nan 8.190 nan 0.000 0.431 76 V N 4.367 124.304 119.914 0.037 0.000 2.372 76 V HA 0.236 4.390 4.120 0.058 0.000 0.261 76 V C 0.801 176.899 176.094 0.007 0.000 1.055 76 V CA 0.140 62.454 62.300 0.025 0.000 0.930 76 V CB 0.640 32.465 31.823 0.004 0.000 1.031 76 V HN 1.051 nan 8.190 nan 0.000 0.479 77 E N 3.517 123.722 120.200 0.009 0.000 2.447 77 E HA 0.459 4.844 4.350 0.058 0.000 0.204 77 E C 0.933 177.529 176.600 -0.007 0.000 0.977 77 E CA 0.474 56.878 56.400 0.006 0.000 0.950 77 E CB 0.883 30.595 29.700 0.020 0.000 0.975 77 E HN 0.893 nan 8.360 nan 0.000 0.496 78 G N 1.109 109.897 108.800 -0.022 0.000 2.539 78 G HA2 -0.135 3.859 3.960 0.058 0.000 0.686 78 G HA3 -0.135 3.859 3.960 0.058 0.000 0.686 78 G C -0.219 174.665 174.900 -0.026 0.000 1.258 78 G CA -0.432 44.647 45.100 -0.035 0.000 0.846 78 G HN 0.036 nan 8.290 nan 0.000 0.647 79 N N -1.609 117.069 118.700 -0.037 0.000 2.980 79 N HA -0.142 4.632 4.740 0.058 0.000 0.219 79 N C 0.460 175.956 175.510 -0.023 0.000 0.883 79 N CA 2.121 55.159 53.050 -0.021 0.000 1.018 79 N CB -0.838 37.650 38.487 0.003 0.000 1.041 79 N HN 0.895 nan 8.380 nan 0.000 0.592 80 E N 1.128 121.293 120.200 -0.059 0.000 2.374 80 E HA 0.431 4.816 4.350 0.058 0.000 0.260 80 E C 0.124 176.641 176.600 -0.138 0.000 1.101 80 E CA 0.273 56.638 56.400 -0.058 0.000 0.907 80 E CB 0.698 30.337 29.700 -0.101 0.000 1.014 80 E HN 0.113 nan 8.360 nan 0.000 0.427 81 Q N 1.297 121.081 119.800 -0.027 0.000 2.275 81 Q HA 0.311 4.686 4.340 0.058 0.000 0.258 81 Q C -1.418 174.725 176.000 0.237 0.000 0.960 81 Q CA -0.516 55.279 55.803 -0.014 0.000 0.801 81 Q CB 1.118 29.869 28.738 0.021 0.000 1.302 81 Q HN 0.356 nan 8.270 nan 0.000 0.433 82 F N 3.577 123.507 119.950 -0.034 0.000 2.385 82 F HA 0.544 5.097 4.527 0.044 0.000 0.360 82 F C 0.108 175.884 175.800 -0.041 0.000 1.122 82 F CA -1.146 56.828 58.000 -0.042 0.000 1.090 82 F CB 0.498 39.471 39.000 -0.044 0.000 1.150 82 F HN 0.332 nan 8.300 nan 0.000 0.472 83 I N 1.728 122.377 120.570 0.133 0.000 2.545 83 I HA 0.314 4.519 4.170 0.058 0.000 0.292 83 I C 0.027 176.145 176.117 0.002 0.000 1.040 83 I CA -0.642 60.686 61.300 0.046 0.000 1.068 83 I CB 2.213 40.222 38.000 0.015 0.000 1.251 83 I HN 0.301 nan 8.210 nan 0.000 0.424 84 S N 3.287 118.978 115.700 -0.014 0.000 2.592 84 S HA 0.521 5.026 4.470 0.058 0.000 0.271 84 S C 0.179 174.745 174.600 -0.058 0.000 1.326 84 S CA -0.666 57.511 58.200 -0.037 0.000 1.024 84 S CB 1.340 64.520 63.200 -0.033 0.000 0.921 84 S HN 0.683 nan 8.310 nan 0.000 0.527 85 A N 1.873 124.656 122.820 -0.062 0.000 2.362 85 A HA 0.409 4.764 4.320 0.058 0.000 0.276 85 A C 1.223 178.762 177.584 -0.075 0.000 1.153 85 A CA -0.474 51.518 52.037 -0.075 0.000 0.813 85 A CB 0.079 19.046 19.000 -0.054 0.000 1.081 85 A HN 0.873 nan 8.150 nan 0.000 0.507 86 S N 1.805 117.441 115.700 -0.106 0.000 2.425 86 S HA 0.092 4.597 4.470 0.058 0.000 0.225 86 S C 0.562 175.125 174.600 -0.061 0.000 1.024 86 S CA 0.846 58.993 58.200 -0.089 0.000 0.951 86 S CB -0.324 62.803 63.200 -0.122 0.000 0.796 86 S HN 0.907 nan 8.310 nan 0.000 0.498 87 K N -0.029 120.330 120.400 -0.068 0.000 2.572 87 K HA 0.523 4.877 4.320 0.058 0.000 0.263 87 K C -1.895 174.737 176.600 0.053 0.000 0.932 87 K CA -0.616 55.675 56.287 0.006 0.000 0.838 87 K CB 1.449 33.958 32.500 0.016 0.000 1.366 87 K HN -0.072 nan 8.250 nan 0.000 0.425 88 S N 2.812 118.601 115.700 0.148 0.000 2.530 88 S HA 0.465 4.970 4.470 0.058 0.000 0.322 88 S C -0.329 174.411 174.600 0.234 0.000 1.085 88 S CA -0.768 57.566 58.200 0.224 0.000 1.096 88 S CB 0.345 63.739 63.200 0.323 0.000 0.988 88 S HN 0.493 nan 8.310 nan 0.000 0.466 89 I N 3.485 124.196 120.570 0.236 0.000 2.361 89 I HA 0.246 4.451 4.170 0.058 0.000 0.282 89 I C -0.337 175.928 176.117 0.247 0.000 1.075 89 I CA -0.603 60.827 61.300 0.216 0.000 1.205 89 I CB 0.838 38.971 38.000 0.221 0.000 1.406 89 I HN 0.258 nan 8.210 nan 0.000 0.481 90 V N 5.380 125.369 119.914 0.124 0.000 2.637 90 V HA -0.011 4.144 4.120 0.058 0.000 0.296 90 V C 0.832 177.017 176.094 0.152 0.000 1.046 90 V CA -0.327 62.013 62.300 0.067 0.000 1.066 90 V CB 0.639 32.390 31.823 -0.119 0.000 0.968 90 V HN 0.576 nan 8.190 nan 0.000 0.483 91 H N 7.504 126.572 119.070 -0.004 0.000 3.070 91 H HA 0.022 4.612 4.556 0.057 0.000 0.313 91 H C -1.691 173.606 175.328 -0.052 0.000 0.997 91 H CA -1.140 54.782 56.048 -0.209 0.000 1.438 91 H CB 1.412 30.806 29.762 -0.614 0.000 1.455 91 H HN 0.419 nan 8.280 nan 0.000 0.575 92 P HA -0.121 nan 4.420 nan 0.000 0.217 92 P C 0.671 178.023 177.300 0.086 0.000 1.148 92 P CA 1.445 64.524 63.100 -0.035 0.000 0.834 92 P CB 0.358 31.998 31.700 -0.100 0.000 0.783 93 S N -2.688 113.167 115.700 0.257 0.000 2.583 93 S HA 0.099 4.604 4.470 0.058 0.000 0.239 93 S C 0.095 174.791 174.600 0.160 0.000 0.966 93 S CA -0.547 57.770 58.200 0.196 0.000 0.973 93 S CB -0.830 62.482 63.200 0.186 0.000 0.794 93 S HN 0.141 nan 8.310 nan 0.000 0.463 94 Y N 3.632 123.976 120.300 0.073 0.000 2.526 94 Y HA 0.314 4.899 4.550 0.059 0.000 0.330 94 Y C 0.032 175.922 175.900 -0.018 0.000 1.156 94 Y CA -0.634 57.462 58.100 -0.008 0.000 1.419 94 Y CB 0.238 38.696 38.460 -0.003 0.000 1.250 94 Y HN 0.052 nan 8.280 nan 0.000 0.540 95 N N 3.657 121.973 118.700 -0.640 0.000 2.446 95 N HA 0.077 4.851 4.740 0.058 0.000 0.265 95 N C 0.295 175.232 175.510 -0.955 0.000 0.975 95 N CA 0.244 52.922 53.050 -0.620 0.000 0.928 95 N CB 1.482 39.785 38.487 -0.306 0.000 1.160 95 N HN 0.816 nan 8.380 nan 0.000 0.495 96 S N 3.013 118.193 115.700 -0.867 0.000 2.447 96 S HA -0.089 4.415 4.470 0.058 0.000 0.233 96 S C 1.100 175.517 174.600 -0.304 0.000 1.006 96 S CA 0.861 58.731 58.200 -0.551 0.000 0.957 96 S CB -0.160 62.907 63.200 -0.221 0.000 0.773 96 S HN 0.656 nan 8.310 nan 0.000 0.507 97 N N 1.414 119.938 118.700 -0.292 0.000 2.305 97 N HA -0.007 4.768 4.740 0.058 0.000 0.179 97 N C 1.844 177.173 175.510 -0.301 0.000 1.019 97 N CA 1.457 54.361 53.050 -0.242 0.000 0.869 97 N CB -0.251 38.124 38.487 -0.187 0.000 1.000 97 N HN 0.679 nan 8.380 nan 0.000 0.431 98 T N -1.272 113.103 114.554 -0.298 0.000 3.057 98 T HA 0.216 4.601 4.350 0.058 0.000 0.254 98 T C 0.849 175.336 174.700 -0.354 0.000 1.094 98 T CA -0.060 61.850 62.100 -0.317 0.000 1.088 98 T CB -0.161 68.588 68.868 -0.199 0.000 0.934 98 T HN 0.162 nan 8.240 nan 0.000 0.497 99 L N 0.198 121.251 121.223 -0.284 0.000 4.040 99 L HA -0.174 4.200 4.340 0.058 0.000 0.410 99 L C 0.145 177.046 176.870 0.051 0.000 1.187 99 L CA 0.115 54.906 54.840 -0.081 0.000 0.956 99 L CB -2.491 39.456 42.059 -0.188 0.000 2.022 99 L HN 0.413 nan 8.230 nan 0.000 0.897 100 N N 1.404 120.089 118.700 -0.026 0.000 2.525 100 N HA 0.206 4.981 4.740 0.058 0.000 0.271 100 N C 0.680 176.238 175.510 0.079 0.000 1.194 100 N CA 0.820 53.890 53.050 0.033 0.000 0.964 100 N CB 0.369 38.846 38.487 -0.018 0.000 1.126 100 N HN 0.261 nan 8.380 nan 0.000 0.452 101 N N 0.253 118.989 118.700 0.060 0.000 2.754 101 N HA -0.218 4.556 4.740 0.058 0.000 0.248 101 N C -1.499 173.978 175.510 -0.054 0.000 1.093 101 N CA 0.427 53.419 53.050 -0.097 0.000 0.699 101 N CB -0.836 37.507 38.487 -0.239 0.000 1.016 101 N HN 0.577 nan 8.380 nan 0.000 0.552 102 D N 1.371 121.793 120.400 0.036 0.000 2.600 102 D HA 0.311 4.986 4.640 0.058 0.000 0.226 102 D C -0.442 175.755 176.300 -0.173 0.000 1.119 102 D CA 0.301 54.313 54.000 0.021 0.000 1.051 102 D CB -0.047 40.864 40.800 0.185 0.000 1.106 102 D HN 0.433 nan 8.370 nan 0.000 0.491 103 I N 2.006 122.405 120.570 -0.284 0.000 2.722 103 I HA 0.420 4.625 4.170 0.058 0.000 0.295 103 I C -1.674 174.395 176.117 -0.081 0.000 1.161 103 I CA -0.918 60.239 61.300 -0.237 0.000 1.032 103 I CB 1.802 39.517 38.000 -0.474 0.000 1.244 103 I HN 0.117 nan 8.210 nan 0.000 0.421 104 M N 7.400 127.022 119.600 0.036 0.000 2.433 104 M HA 0.511 5.026 4.480 0.058 0.000 0.290 104 M C -2.341 174.082 176.300 0.206 0.000 1.173 104 M CA -0.693 54.693 55.300 0.143 0.000 0.905 104 M CB 1.990 34.632 32.600 0.070 0.000 1.692 104 M HN 0.469 nan 8.290 nan 0.000 0.462 105 L N 5.325 126.714 121.223 0.275 0.000 2.296 105 L HA 0.615 4.989 4.340 0.058 0.000 0.286 105 L C -0.864 176.211 176.870 0.343 0.000 1.023 105 L CA -0.217 54.804 54.840 0.302 0.000 0.812 105 L CB 1.664 43.861 42.059 0.229 0.000 1.223 105 L HN 0.665 nan 8.230 nan 0.000 0.421 106 I N 3.584 124.328 120.570 0.290 0.000 2.378 106 I HA 0.356 4.560 4.170 0.058 0.000 0.291 106 I C 0.044 176.124 176.117 -0.061 0.000 0.992 106 I CA -0.754 60.620 61.300 0.124 0.000 1.154 106 I CB 1.567 39.602 38.000 0.059 0.000 1.315 106 I HN 0.494 nan 8.210 nan 0.000 0.448 107 K N 7.176 127.349 120.400 -0.378 0.000 2.183 107 K HA 0.537 4.892 4.320 0.058 0.000 0.274 107 K C -0.916 175.402 176.600 -0.469 0.000 1.009 107 K CA -0.605 55.136 56.287 -0.910 0.000 0.888 107 K CB 1.072 32.843 32.500 -1.214 0.000 1.078 107 K HN 0.551 nan 8.250 nan 0.000 0.459 108 L N 4.556 125.527 121.223 -0.421 0.000 2.397 108 L HA 0.155 4.530 4.340 0.058 0.000 0.271 108 L C 1.581 178.327 176.870 -0.207 0.000 1.148 108 L CA -0.106 54.596 54.840 -0.229 0.000 0.825 108 L CB 0.917 42.882 42.059 -0.156 0.000 1.117 108 L HN 0.771 nan 8.230 nan 0.000 0.456 109 K N 0.899 121.219 120.400 -0.133 0.000 2.209 109 K HA -0.037 4.318 4.320 0.058 0.000 0.204 109 K C 0.096 176.644 176.600 -0.085 0.000 1.048 109 K CA 0.772 56.998 56.287 -0.102 0.000 0.940 109 K CB 0.303 32.763 32.500 -0.067 0.000 0.729 109 K HN 0.674 nan 8.250 nan 0.000 0.451 110 S N -0.795 114.860 115.700 -0.076 0.000 2.595 110 S HA 0.580 5.084 4.470 0.058 0.000 0.281 110 S C -1.183 173.382 174.600 -0.057 0.000 1.117 110 S CA -0.976 57.191 58.200 -0.055 0.000 0.873 110 S CB 1.925 65.105 63.200 -0.033 0.000 1.108 110 S HN 0.296 nan 8.310 nan 0.000 0.477 111 A N 1.130 123.926 122.820 -0.041 0.000 2.351 111 A HA 0.742 5.097 4.320 0.058 0.000 0.257 111 A C 0.451 178.029 177.584 -0.011 0.000 1.087 111 A CA -0.259 51.761 52.037 -0.027 0.000 0.798 111 A CB -0.124 18.870 19.000 -0.010 0.000 1.033 111 A HN 1.102 nan 8.150 nan 0.000 0.488 112 A N 1.028 123.849 122.820 0.003 0.000 2.304 112 A HA 0.527 4.882 4.320 0.058 0.000 0.271 112 A C 0.687 178.281 177.584 0.016 0.000 1.091 112 A CA 0.072 52.117 52.037 0.014 0.000 0.812 112 A CB 0.250 19.268 19.000 0.030 0.000 1.056 112 A HN 1.142 nan 8.150 nan 0.000 0.489 113 S N 1.623 117.331 115.700 0.014 0.000 2.642 113 S HA 0.362 4.867 4.470 0.058 0.000 0.309 113 S C -0.090 174.522 174.600 0.021 0.000 1.125 113 S CA -0.453 57.754 58.200 0.012 0.000 1.055 113 S CB -1.175 62.026 63.200 0.003 0.000 1.157 113 S HN 0.477 nan 8.310 nan 0.000 0.513 114 L N 5.540 126.779 121.223 0.027 0.000 2.462 114 L HA 0.215 4.589 4.340 0.058 0.000 0.272 114 L C 0.619 177.506 176.870 0.029 0.000 1.166 114 L CA -0.219 54.642 54.840 0.035 0.000 0.880 114 L CB -0.191 41.892 42.059 0.041 0.000 1.142 114 L HN 0.732 nan 8.230 nan 0.000 0.473 115 N N 0.203 118.921 118.700 0.031 0.000 3.649 115 N HA 0.150 4.925 4.740 0.058 0.000 0.342 115 N C 0.306 175.834 175.510 0.030 0.000 1.609 115 N CA -0.372 52.694 53.050 0.025 0.000 0.692 115 N CB 0.511 39.009 38.487 0.017 0.000 2.712 115 N HN 0.140 nan 8.380 nan 0.000 0.598 116 S N -1.136 114.579 115.700 0.025 0.000 2.357 116 S HA 0.092 4.596 4.470 0.058 0.000 0.221 116 S C 1.366 175.984 174.600 0.030 0.000 1.031 116 S CA 0.912 59.128 58.200 0.027 0.000 0.982 116 S CB -0.330 62.883 63.200 0.021 0.000 0.853 116 S HN 0.464 nan 8.310 nan 0.000 0.458 117 R N -0.086 120.429 120.500 0.025 0.000 2.297 117 R HA 0.205 4.580 4.340 0.058 0.000 0.197 117 R C -0.543 175.775 176.300 0.031 0.000 0.943 117 R CA 0.219 56.334 56.100 0.024 0.000 1.038 117 R CB 0.503 30.816 30.300 0.021 0.000 0.957 117 R HN 0.177 nan 8.270 nan 0.000 0.484 118 V N 0.932 120.869 119.914 0.040 0.000 2.398 118 V HA 0.603 4.757 4.120 0.058 0.000 0.282 118 V C -0.645 175.490 176.094 0.067 0.000 1.014 118 V CA -0.794 61.538 62.300 0.053 0.000 0.838 118 V CB 1.295 33.147 31.823 0.048 0.000 1.018 118 V HN 0.172 nan 8.190 nan 0.000 0.432 119 A N 3.386 126.263 122.820 0.094 0.000 2.515 119 A HA 0.971 5.326 4.320 0.058 0.000 0.296 119 A C -0.008 177.672 177.584 0.160 0.000 1.094 119 A CA -0.392 51.711 52.037 0.111 0.000 0.718 119 A CB 2.024 21.089 19.000 0.108 0.000 1.307 119 A HN 0.893 nan 8.150 nan 0.000 0.408 120 S N -0.073 115.704 115.700 0.128 0.000 2.652 120 S HA 0.717 5.222 4.470 0.058 0.000 0.270 120 S C -0.228 174.424 174.600 0.085 0.000 1.243 120 S CA -0.333 57.942 58.200 0.125 0.000 0.999 120 S CB 0.996 64.249 63.200 0.087 0.000 0.973 120 S HN 1.201 nan 8.310 nan 0.000 0.544 121 I N 0.532 121.103 120.570 0.002 0.000 2.603 121 I HA 0.519 4.723 4.170 0.058 0.000 0.300 121 I C -0.202 175.855 176.117 -0.100 0.000 1.017 121 I CA -0.292 60.906 61.300 -0.171 0.000 1.098 121 I CB 2.096 39.757 38.000 -0.565 0.000 1.279 121 I HN 0.779 nan 8.210 nan 0.000 0.437 122 S N 5.832 121.471 115.700 -0.102 0.000 2.601 122 S HA 0.546 5.051 4.470 0.058 0.000 0.271 122 S C -0.216 174.352 174.600 -0.054 0.000 1.305 122 S CA -0.573 57.593 58.200 -0.057 0.000 1.022 122 S CB 0.595 63.768 63.200 -0.046 0.000 0.940 122 S HN 0.463 nan 8.310 nan 0.000 0.525 123 L N 3.694 124.902 121.223 -0.025 0.000 2.399 123 L HA 0.414 4.789 4.340 0.058 0.000 0.266 123 L C -1.865 175.000 176.870 -0.009 0.000 1.114 123 L CA -2.046 52.790 54.840 -0.007 0.000 0.804 123 L CB 0.550 42.614 42.059 0.009 0.000 1.146 123 L HN 0.391 nan 8.230 nan 0.000 0.451 124 P HA 0.144 nan 4.420 nan 0.000 0.278 124 P C -0.746 176.553 177.300 -0.003 0.000 1.238 124 P CA -0.304 62.791 63.100 -0.008 0.000 0.794 124 P CB 1.155 32.851 31.700 -0.006 0.000 0.955 128 c N 2.122 120.693 118.600 -0.049 0.000 2.605 128 c HA 0.816 5.420 4.570 0.058 0.000 0.404 128 c C 1.434 175.460 174.090 -0.107 0.000 1.284 128 c CA 0.026 56.308 56.329 -0.078 0.000 2.199 128 c CB -0.215 42.253 42.510 -0.071 0.000 2.647 128 c HN 1.108 nan 8.230 nan 0.000 0.604 129 A N 3.019 125.738 122.820 -0.168 0.000 2.340 129 A HA 0.596 4.951 4.320 0.058 0.000 0.268 129 A C 0.498 177.976 177.584 -0.177 0.000 1.100 129 A CA -0.216 51.715 52.037 -0.176 0.000 0.803 129 A CB 0.250 19.112 19.000 -0.230 0.000 1.043 129 A HN 1.026 nan 8.150 nan 0.000 0.488 133 G N 0.568 109.338 108.800 -0.051 0.000 2.284 133 G HA2 -0.077 3.918 3.960 0.058 0.000 0.216 133 G HA3 -0.077 3.918 3.960 0.058 0.000 0.216 133 G C 0.569 175.440 174.900 -0.049 0.000 1.009 133 G CA 0.502 45.575 45.100 -0.044 0.000 0.625 133 G HN 1.789 nan 8.290 nan 0.000 0.501 134 T N 1.872 116.388 114.554 -0.064 0.000 2.908 134 T HA 0.398 4.782 4.350 0.058 0.000 0.301 134 T C 0.315 174.980 174.700 -0.059 0.000 1.019 134 T CA 0.709 62.770 62.100 -0.064 0.000 1.152 134 T CB 1.417 70.231 68.868 -0.091 0.000 0.966 134 T HN 0.474 nan 8.240 nan 0.000 0.540 135 Q N 1.773 121.551 119.800 -0.036 0.000 2.279 135 Q HA 0.412 4.787 4.340 0.058 0.000 0.256 135 Q C -0.999 174.989 176.000 -0.019 0.000 0.937 135 Q CA -0.170 55.621 55.803 -0.020 0.000 0.933 135 Q CB 0.409 29.151 28.738 0.006 0.000 1.189 135 Q HN 0.817 nan 8.270 nan 0.000 0.417 136 c N 2.848 121.437 118.600 -0.019 0.000 2.779 136 c HA 0.669 5.273 4.570 0.058 0.000 0.314 136 c C -1.028 173.067 174.090 0.008 0.000 1.231 136 c CA -1.072 55.247 56.329 -0.018 0.000 1.652 136 c CB 1.075 43.558 42.510 -0.046 0.000 2.198 136 c HN 0.837 nan 8.230 nan 0.000 0.483 137 L N 2.611 123.846 121.223 0.021 0.000 2.280 137 L HA 0.697 5.071 4.340 0.058 0.000 0.287 137 L C -0.766 176.109 176.870 0.010 0.000 1.023 137 L CA 0.069 54.932 54.840 0.038 0.000 0.819 137 L CB 0.231 42.334 42.059 0.073 0.000 1.212 137 L HN 0.580 nan 8.230 nan 0.000 0.420 138 I N 4.313 124.868 120.570 -0.024 0.000 2.412 138 I HA 0.619 4.823 4.170 0.058 0.000 0.296 138 I C -0.151 175.916 176.117 -0.082 0.000 0.987 138 I CA -0.327 60.945 61.300 -0.046 0.000 1.180 138 I CB 1.841 39.806 38.000 -0.059 0.000 1.340 138 I HN 0.734 nan 8.210 nan 0.000 0.455 139 S N 3.206 118.850 115.700 -0.094 0.000 2.627 139 S HA 1.014 5.519 4.470 0.058 0.000 0.283 139 S C -0.457 174.005 174.600 -0.230 0.000 1.127 139 S CA -0.764 57.307 58.200 -0.215 0.000 0.863 139 S CB 2.472 65.501 63.200 -0.286 0.000 1.121 139 S HN 1.124 nan 8.310 nan 0.000 0.479 140 G N -0.439 108.119 108.800 -0.404 0.000 2.313 140 G HA2 0.385 4.380 3.960 0.058 0.000 0.296 140 G HA3 0.385 4.380 3.960 0.058 0.000 0.296 140 G C -1.629 172.995 174.900 -0.460 0.000 1.356 140 G CA -0.828 44.053 45.100 -0.365 0.000 0.833 140 G HN 0.650 nan 8.290 nan 0.000 0.552 141 W N 1.271 122.528 121.300 -0.071 0.000 2.862 141 W HA 0.440 5.106 4.660 0.009 0.000 0.426 141 W C 0.884 177.437 176.519 0.056 0.000 0.950 141 W CA -0.205 57.048 57.345 -0.153 0.000 2.150 141 W CB 1.019 30.149 29.460 -0.549 0.000 1.161 141 W HN 0.811 nan 8.180 nan 0.000 0.696 142 G N 1.022 109.991 108.800 0.282 0.000 2.563 142 G HA2 -0.005 3.990 3.960 0.058 0.000 0.283 142 G HA3 -0.005 3.990 3.960 0.058 0.000 0.283 142 G C 0.024 174.908 174.900 -0.026 0.000 1.309 142 G CA -0.478 44.803 45.100 0.301 0.000 1.022 142 G HN -0.055 nan 8.290 nan 0.000 0.501 143 N N -0.682 117.816 118.700 -0.338 0.000 2.293 143 N HA -0.043 4.732 4.740 0.058 0.000 0.253 143 N C 1.518 176.886 175.510 -0.236 0.000 1.248 143 N CA 0.915 53.618 53.050 -0.578 0.000 0.845 143 N CB 0.864 39.108 38.487 -0.404 0.000 1.073 143 N HN 0.487 nan 8.380 nan 0.000 0.464 144 T N -0.606 113.823 114.554 -0.208 0.000 3.023 144 T HA 0.236 4.621 4.350 0.058 0.000 0.253 144 T C 0.369 175.027 174.700 -0.071 0.000 1.038 144 T CA 0.127 62.167 62.100 -0.100 0.000 0.962 144 T CB 0.247 69.074 68.868 -0.068 0.000 1.018 144 T HN 0.320 nan 8.240 nan 0.000 0.521 145 K N 1.144 121.492 120.400 -0.087 0.000 2.207 145 K HA 0.563 4.918 4.320 0.058 0.000 0.255 145 K C 0.431 177.010 176.600 -0.034 0.000 0.941 145 K CA -0.519 55.738 56.287 -0.049 0.000 0.825 145 K CB 1.922 34.397 32.500 -0.043 0.000 1.119 145 K HN -0.039 nan 8.250 nan 0.000 0.430 146 S N 0.376 116.067 115.700 -0.014 0.000 2.362 146 S HA -0.055 4.449 4.470 0.058 0.000 0.221 146 S C 0.542 175.144 174.600 0.004 0.000 1.032 146 S CA 0.598 58.798 58.200 0.000 0.000 0.973 146 S CB 0.192 63.395 63.200 0.006 0.000 0.849 146 S HN 0.489 nan 8.310 nan 0.000 0.465 147 S N 1.456 117.157 115.700 0.002 0.000 2.457 147 S HA 0.703 5.207 4.470 0.058 0.000 0.216 147 S C 0.290 174.893 174.600 0.004 0.000 1.392 147 S CA -0.261 57.943 58.200 0.006 0.000 1.102 147 S CB 0.700 63.905 63.200 0.008 0.000 1.114 147 S HN 0.738 nan 8.310 nan 0.000 0.484 148 G N 1.062 109.865 108.800 0.004 0.000 2.340 148 G HA2 0.240 4.235 3.960 0.058 0.000 0.282 148 G HA3 0.240 4.235 3.960 0.058 0.000 0.282 148 G C -1.286 173.610 174.900 -0.006 0.000 1.312 148 G CA -0.823 44.281 45.100 0.006 0.000 0.942 148 G HN 0.301 nan 8.290 nan 0.000 0.495 149 T N 0.485 115.041 114.554 0.004 0.000 2.890 149 T HA 0.706 5.091 4.350 0.058 0.000 0.295 149 T C -0.741 173.955 174.700 -0.007 0.000 0.993 149 T CA 0.101 62.197 62.100 -0.006 0.000 0.979 149 T CB 1.372 70.302 68.868 0.103 0.000 0.967 149 T HN 1.202 nan 8.240 nan 0.000 0.441 150 S N 3.073 118.696 115.700 -0.129 0.000 2.720 150 S HA 0.600 5.104 4.470 0.058 0.000 0.278 150 S C -1.771 172.727 174.600 -0.171 0.000 1.172 150 S CA -0.567 57.602 58.200 -0.052 0.000 1.019 150 S CB 0.480 63.660 63.200 -0.033 0.000 1.049 150 S HN 0.561 nan 8.310 nan 0.000 0.483 151 Y N 4.636 124.971 120.300 0.058 0.000 2.341 151 Y HA 0.528 5.102 4.550 0.041 0.000 0.337 151 Y C -1.599 174.342 175.900 0.069 0.000 1.014 151 Y CA -1.559 56.586 58.100 0.075 0.000 1.111 151 Y CB 1.271 39.784 38.460 0.089 0.000 1.194 151 Y HN 0.510 nan 8.280 nan 0.000 0.462 152 P HA 0.148 nan 4.420 nan 0.000 0.276 152 P C -0.496 176.921 177.300 0.196 0.000 1.252 152 P CA -0.212 62.984 63.100 0.159 0.000 0.802 152 P CB 1.815 33.584 31.700 0.115 0.000 1.035 153 D N -0.551 119.939 120.400 0.151 0.000 2.201 153 D HA 0.010 4.684 4.640 0.058 0.000 0.209 153 D C 0.821 177.247 176.300 0.209 0.000 0.961 153 D CA 0.955 55.033 54.000 0.130 0.000 0.861 153 D CB 0.109 40.959 40.800 0.085 0.000 0.997 153 D HN 0.288 nan 8.370 nan 0.000 0.486 154 V N -0.386 119.650 119.914 0.202 0.000 2.966 154 V HA 0.426 4.581 4.120 0.058 0.000 0.317 154 V C 0.085 176.258 176.094 0.132 0.000 1.070 154 V CA -1.238 61.197 62.300 0.225 0.000 1.008 154 V CB 1.673 33.561 31.823 0.108 0.000 1.070 154 V HN -0.093 nan 8.190 nan 0.000 0.457 155 L N 3.078 124.285 121.223 -0.026 0.000 2.462 155 L HA 0.366 4.740 4.340 0.058 0.000 0.272 155 L C 0.227 176.856 176.870 -0.401 0.000 1.166 155 L CA 0.671 55.170 54.840 -0.567 0.000 0.880 155 L CB -0.214 41.480 42.059 -0.608 0.000 1.142 155 L HN 0.728 nan 8.230 nan 0.000 0.473 156 K N 4.197 124.323 120.400 -0.456 0.000 2.123 156 K HA 0.495 4.850 4.320 0.058 0.000 0.259 156 K C -0.923 175.408 176.600 -0.448 0.000 0.960 156 K CA -0.397 55.673 56.287 -0.362 0.000 0.872 156 K CB 1.600 33.954 32.500 -0.243 0.000 1.079 156 K HN 0.615 nan 8.250 nan 0.000 0.440 157 c N 1.797 120.025 118.600 -0.620 0.000 2.667 157 c HA 0.713 5.317 4.570 0.058 0.000 0.323 157 c C -0.959 172.754 174.090 -0.629 0.000 1.214 157 c CA -0.801 55.114 56.329 -0.689 0.000 1.721 157 c CB 1.312 43.240 42.510 -0.970 0.000 2.275 157 c HN 0.759 nan 8.230 nan 0.000 0.491 158 L N 2.431 123.500 121.223 -0.256 0.000 2.543 158 L HA 0.499 4.874 4.340 0.058 0.000 0.265 158 L C -1.130 175.807 176.870 0.112 0.000 0.945 158 L CA -0.186 54.657 54.840 0.005 0.000 0.869 158 L CB 1.146 43.224 42.059 0.032 0.000 1.294 158 L HN 0.647 nan 8.230 nan 0.000 0.405 159 K N 4.044 124.583 120.400 0.230 0.000 2.211 159 K HA 0.891 5.245 4.320 0.058 0.000 0.275 159 K C -0.883 175.858 176.600 0.235 0.000 1.024 159 K CA -0.311 56.092 56.287 0.193 0.000 0.887 159 K CB 1.682 34.301 32.500 0.199 0.000 1.084 159 K HN 0.723 nan 8.250 nan 0.000 0.463 160 A N 4.188 127.070 122.820 0.104 0.000 2.520 160 A HA 0.578 4.933 4.320 0.058 0.000 0.298 160 A C -2.804 174.712 177.584 -0.114 0.000 1.051 160 A CA -1.548 50.466 52.037 -0.038 0.000 0.690 160 A CB 1.431 20.407 19.000 -0.041 0.000 1.281 160 A HN 0.453 nan 8.150 nan 0.000 0.402 161 P HA 0.452 nan 4.420 nan 0.000 0.286 161 P C -0.590 176.653 177.300 -0.096 0.000 1.261 161 P CA -0.260 62.760 63.100 -0.133 0.000 0.821 161 P CB 0.934 32.551 31.700 -0.140 0.000 1.013 162 I N 2.785 123.321 120.570 -0.057 0.000 2.452 162 I HA 0.078 4.283 4.170 0.058 0.000 0.287 162 I C 1.107 177.221 176.117 -0.005 0.000 1.079 162 I CA -0.243 61.054 61.300 -0.005 0.000 1.387 162 I CB 0.045 37.967 38.000 -0.130 0.000 1.404 162 I HN 0.140 nan 8.210 nan 0.000 0.522 163 L N 5.289 126.540 121.223 0.047 0.000 2.479 163 L HA 0.280 4.655 4.340 0.058 0.000 0.249 163 L C 0.854 177.745 176.870 0.034 0.000 1.178 163 L CA -0.544 54.311 54.840 0.024 0.000 0.811 163 L CB 0.534 42.614 42.059 0.034 0.000 1.187 163 L HN 0.651 nan 8.230 nan 0.000 0.480 164 S N -1.623 114.090 115.700 0.022 0.000 2.601 164 S HA 0.105 4.609 4.470 0.058 0.000 0.271 164 S C 0.412 175.038 174.600 0.043 0.000 1.305 164 S CA -0.811 57.402 58.200 0.022 0.000 1.022 164 S CB 1.316 64.523 63.200 0.011 0.000 0.940 164 S HN 0.533 nan 8.310 nan 0.000 0.525 165 D N 1.550 121.976 120.400 0.043 0.000 2.144 165 D HA -0.103 4.572 4.640 0.058 0.000 0.199 165 D C 2.276 178.606 176.300 0.050 0.000 0.984 165 D CA 1.772 55.806 54.000 0.058 0.000 0.834 165 D CB -0.477 40.353 40.800 0.051 0.000 0.955 165 D HN 0.734 nan 8.370 nan 0.000 0.465 166 S N 0.278 115.999 115.700 0.035 0.000 2.356 166 S HA -0.125 4.380 4.470 0.058 0.000 0.223 166 S C 2.238 176.855 174.600 0.028 0.000 1.032 166 S CA 1.227 59.444 58.200 0.029 0.000 1.005 166 S CB -0.441 62.770 63.200 0.018 0.000 0.867 166 S HN 0.032 nan 8.310 nan 0.000 0.449 167 S N 0.864 116.579 115.700 0.024 0.000 2.356 167 S HA -0.144 4.360 4.470 0.058 0.000 0.223 167 S C 2.209 176.825 174.600 0.027 0.000 1.032 167 S CA 1.077 59.287 58.200 0.016 0.000 1.005 167 S CB -1.047 62.160 63.200 0.012 0.000 0.867 167 S HN 0.741 nan 8.310 nan 0.000 0.449 168 c N 2.138 120.772 118.600 0.057 0.000 2.398 168 c HA -0.099 4.506 4.570 0.058 0.000 0.276 168 c C 2.499 176.661 174.090 0.120 0.000 1.222 168 c CA 1.135 57.523 56.329 0.098 0.000 1.746 168 c CB -1.126 41.453 42.510 0.115 0.000 2.039 168 c HN 0.540 nan 8.230 nan 0.000 0.470 169 K N 0.301 120.758 120.400 0.095 0.000 2.211 169 K HA -0.057 4.297 4.320 0.058 0.000 0.203 169 K C 2.144 178.782 176.600 0.064 0.000 1.050 169 K CA 1.525 57.871 56.287 0.098 0.000 0.945 169 K CB -0.139 32.408 32.500 0.078 0.000 0.732 169 K HN 0.461 nan 8.250 nan 0.000 0.451 170 S N 0.727 116.443 115.700 0.027 0.000 2.428 170 S HA -0.064 4.441 4.470 0.058 0.000 0.230 170 S C 1.959 176.528 174.600 -0.050 0.000 1.014 170 S CA 0.990 59.188 58.200 -0.004 0.000 0.957 170 S CB 0.048 63.243 63.200 -0.009 0.000 0.784 170 S HN 0.400 nan 8.310 nan 0.000 0.499 171 A N 0.106 122.868 122.820 -0.098 0.000 1.935 171 A HA 0.176 4.531 4.320 0.058 0.000 0.214 171 A C 0.312 177.619 177.584 -0.462 0.000 1.178 171 A CA 0.663 52.513 52.037 -0.312 0.000 0.640 171 A CB -0.191 18.560 19.000 -0.415 0.000 0.825 171 A HN 0.490 nan 8.150 nan 0.000 0.447 172 Y N -0.141 120.179 120.300 0.034 0.000 2.658 172 Y HA 0.359 4.944 4.550 0.057 0.000 0.362 172 Y C -2.750 173.203 175.900 0.088 0.000 1.017 172 Y CA -3.329 54.823 58.100 0.086 0.000 1.134 172 Y CB 0.247 38.781 38.460 0.123 0.000 1.144 172 Y HN 0.118 nan 8.280 nan 0.000 0.655 173 P HA 0.067 nan 4.420 nan 0.000 0.263 173 P C 0.973 178.345 177.300 0.121 0.000 1.195 173 P CA 1.235 64.402 63.100 0.111 0.000 0.762 173 P CB 0.684 32.423 31.700 0.065 0.000 0.799 174 G N 3.195 112.056 108.800 0.102 0.000 2.187 174 G HA2 -0.323 3.672 3.960 0.058 0.000 0.261 174 G HA3 -0.323 3.672 3.960 0.058 0.000 0.261 174 G C 0.609 175.565 174.900 0.092 0.000 1.000 174 G CA 0.294 45.442 45.100 0.080 0.000 0.718 174 G HN 0.613 nan 8.290 nan 0.000 0.519 175 Q N -1.165 118.728 119.800 0.155 0.000 2.185 175 Q HA 0.337 4.711 4.340 0.058 0.000 0.234 175 Q C 0.571 176.704 176.000 0.223 0.000 0.819 175 Q CA -0.215 55.691 55.803 0.170 0.000 0.961 175 Q CB 1.146 30.051 28.738 0.278 0.000 1.140 175 Q HN 0.501 nan 8.270 nan 0.000 0.492 176 I N 2.487 123.175 120.570 0.196 0.000 2.321 176 I HA 0.193 4.398 4.170 0.058 0.000 0.291 176 I C 0.796 176.985 176.117 0.120 0.000 0.998 176 I CA -0.034 61.370 61.300 0.173 0.000 1.227 176 I CB 0.968 39.058 38.000 0.151 0.000 1.368 176 I HN 0.043 nan 8.210 nan 0.000 0.466 177 T N 1.344 115.966 114.554 0.113 0.000 2.923 177 T HA 0.262 4.646 4.350 0.058 0.000 0.281 177 T C 1.154 175.904 174.700 0.083 0.000 0.995 177 T CA -0.326 61.821 62.100 0.079 0.000 0.985 177 T CB 1.260 70.166 68.868 0.063 0.000 1.114 177 T HN 0.565 nan 8.240 nan 0.000 0.548 178 S N 0.023 115.757 115.700 0.058 0.000 2.603 178 S HA -0.015 4.490 4.470 0.058 0.000 0.229 178 S C 0.849 175.490 174.600 0.069 0.000 0.972 178 S CA -0.052 58.180 58.200 0.054 0.000 0.935 178 S CB -0.616 62.596 63.200 0.021 0.000 0.769 178 S HN 0.697 nan 8.310 nan 0.000 0.536 179 N N 0.923 119.678 118.700 0.092 0.000 2.273 179 N HA 0.389 5.164 4.740 0.058 0.000 0.231 179 N C -0.532 175.103 175.510 0.208 0.000 1.134 179 N CA 0.202 53.341 53.050 0.149 0.000 0.856 179 N CB 0.346 38.937 38.487 0.175 0.000 1.068 179 N HN 0.510 nan 8.380 nan 0.000 0.510 180 M N 0.392 120.101 119.600 0.182 0.000 2.550 180 M HA 0.481 4.995 4.480 0.058 0.000 0.292 180 M C -1.421 175.003 176.300 0.208 0.000 1.221 180 M CA -1.005 54.376 55.300 0.135 0.000 0.873 180 M CB 2.654 35.309 32.600 0.093 0.000 1.727 180 M HN -0.028 nan 8.290 nan 0.000 0.459 181 F N -0.860 119.132 119.950 0.070 0.000 2.619 181 F HA 0.786 5.347 4.527 0.057 0.000 0.308 181 F C -1.508 174.340 175.800 0.080 0.000 1.097 181 F CA -1.222 56.818 58.000 0.066 0.000 0.953 181 F CB 0.711 39.752 39.000 0.068 0.000 1.287 181 F HN 0.491 nan 8.300 nan 0.000 0.446 182 c N 2.471 121.224 118.600 0.256 0.000 2.405 182 c HA 0.918 5.522 4.570 0.058 0.000 0.365 182 c C 0.175 174.452 174.090 0.312 0.000 1.233 182 c CA 0.020 56.444 56.329 0.160 0.000 2.230 182 c CB 0.455 43.031 42.510 0.110 0.000 2.443 182 c HN 1.065 nan 8.230 nan 0.000 0.556 183 A N 2.490 125.485 122.820 0.293 0.000 2.547 183 A HA 0.615 4.969 4.320 0.058 0.000 0.279 183 A C -1.454 176.206 177.584 0.127 0.000 1.088 183 A CA -0.395 51.763 52.037 0.201 0.000 0.796 183 A CB 0.246 19.331 19.000 0.142 0.000 1.308 183 A HN 0.772 nan 8.150 nan 0.000 0.415 184 Y N 2.933 123.266 120.300 0.055 0.000 2.350 184 Y HA 0.311 4.895 4.550 0.057 0.000 0.340 184 Y C 1.367 177.282 175.900 0.024 0.000 1.006 184 Y CA -0.536 57.586 58.100 0.036 0.000 1.166 184 Y CB 0.994 39.473 38.460 0.032 0.000 1.168 184 Y HN 0.651 nan 8.280 nan 0.000 0.502 185 L N 2.129 123.421 121.223 0.116 0.000 2.187 185 L HA -0.205 4.169 4.340 0.058 0.000 0.213 185 L C 2.323 179.235 176.870 0.070 0.000 1.100 185 L CA 1.345 56.223 54.840 0.063 0.000 0.765 185 L CB -0.190 41.887 42.059 0.030 0.000 0.904 185 L HN 0.736 nan 8.230 nan 0.000 0.437 186 E N 1.197 121.458 120.200 0.102 0.000 2.418 186 E HA -0.030 4.355 4.350 0.058 0.000 0.197 186 E C 0.864 177.498 176.600 0.057 0.000 1.026 186 E CA 0.787 57.228 56.400 0.067 0.000 0.862 186 E CB -0.124 29.613 29.700 0.061 0.000 0.799 186 E HN 0.323 nan 8.360 nan 0.000 0.518 187 G N 1.891 110.744 108.800 0.088 0.000 3.445 187 G HA2 -0.230 3.765 3.960 0.058 0.000 0.680 187 G HA3 -0.230 3.765 3.960 0.058 0.000 0.680 187 G C -0.757 174.167 174.900 0.041 0.000 0.972 187 G CA -0.072 45.069 45.100 0.068 0.000 0.798 187 G HN 0.257 nan 8.290 nan 0.000 0.461 188 K N 0.454 120.866 120.400 0.021 0.000 7.188 188 K HA 0.016 4.371 4.320 0.058 0.000 0.734 188 K C -0.441 176.266 176.600 0.179 0.000 2.514 188 K CA 1.457 57.773 56.287 0.048 0.000 1.818 188 K CB -0.259 32.167 32.500 -0.124 0.000 2.025 188 K HN 1.256 nan 8.250 nan 0.000 0.292 189 D N 0.155 120.636 120.400 0.134 0.000 2.798 189 D HA 0.237 4.912 4.640 0.058 0.000 0.265 189 D C -1.002 175.364 176.300 0.109 0.000 1.223 189 D CA 0.209 54.297 54.000 0.147 0.000 0.743 189 D CB 1.105 41.975 40.800 0.117 0.000 1.276 189 D HN 0.334 nan 8.370 nan 0.000 0.421 190 S N -0.141 115.642 115.700 0.138 0.000 2.645 190 S HA 0.737 5.241 4.470 0.058 0.000 0.266 190 S C 0.102 174.748 174.600 0.077 0.000 1.258 190 S CA -0.460 57.812 58.200 0.119 0.000 0.990 190 S CB 1.365 64.687 63.200 0.204 0.000 0.967 190 S HN 0.765 nan 8.310 nan 0.000 0.556 191 c N -0.273 118.373 118.600 0.077 0.000 3.316 191 c HA 0.445 5.049 4.570 0.058 0.000 0.360 191 c C -1.029 173.130 174.090 0.115 0.000 1.560 191 c CA -0.585 55.784 56.329 0.067 0.000 1.229 191 c CB 0.791 43.315 42.510 0.023 0.000 1.823 191 c HN 1.034 nan 8.230 nan 0.000 0.440 192 Q N 0.618 120.494 119.800 0.126 0.000 2.333 192 Q HA 0.354 4.728 4.340 0.058 0.000 0.299 192 Q C 1.136 177.318 176.000 0.303 0.000 1.067 192 Q CA 1.679 57.607 55.803 0.209 0.000 0.943 192 Q CB 0.259 29.125 28.738 0.214 0.000 1.233 192 Q HN 1.409 nan 8.270 nan 0.000 0.401 193 G N 2.445 111.460 108.800 0.358 0.000 2.258 193 G HA2 -0.243 3.751 3.960 0.058 0.000 0.233 193 G HA3 -0.243 3.751 3.960 0.058 0.000 0.233 193 G C 0.443 175.602 174.900 0.431 0.000 1.006 193 G CA 0.238 45.616 45.100 0.464 0.000 0.620 193 G HN 0.689 nan 8.290 nan 0.000 0.511 194 D N 1.072 121.652 120.400 0.300 0.000 2.305 194 D HA 0.189 4.864 4.640 0.058 0.000 0.206 194 D C 1.439 177.856 176.300 0.196 0.000 0.974 194 D CA 0.785 54.925 54.000 0.232 0.000 0.871 194 D CB 0.002 40.898 40.800 0.161 0.000 0.947 194 D HN 0.375 nan 8.370 nan 0.000 0.516 195 S N -0.400 115.423 115.700 0.205 0.000 2.599 195 S HA 0.233 4.737 4.470 0.058 0.000 0.303 195 S C 1.599 176.220 174.600 0.035 0.000 1.267 195 S CA 0.921 59.218 58.200 0.163 0.000 1.055 195 S CB 0.752 64.129 63.200 0.294 0.000 0.790 195 S HN 0.497 nan 8.310 nan 0.000 0.500 196 G N 2.356 111.154 108.800 -0.002 0.000 2.320 196 G HA2 -0.214 3.781 3.960 0.058 0.000 0.242 196 G HA3 -0.214 3.781 3.960 0.058 0.000 0.242 196 G C 0.515 175.448 174.900 0.055 0.000 1.033 196 G CA 0.084 45.170 45.100 -0.023 0.000 0.620 196 G HN 1.214 nan 8.290 nan 0.000 0.517 197 G N 1.843 110.700 108.800 0.095 0.000 2.690 197 G HA2 0.445 4.440 3.960 0.058 0.000 0.239 197 G HA3 0.445 4.440 3.960 0.058 0.000 0.239 197 G C -1.332 173.638 174.900 0.117 0.000 1.233 197 G CA 0.359 45.525 45.100 0.111 0.000 0.847 197 G HN 0.509 nan 8.290 nan 0.000 0.588 198 P HA 0.308 nan 4.420 nan 0.000 0.276 198 P C -0.773 176.573 177.300 0.077 0.000 1.252 198 P CA -0.410 62.771 63.100 0.136 0.000 0.802 198 P CB 1.721 33.584 31.700 0.271 0.000 1.035 199 V N 2.081 122.021 119.914 0.043 0.000 2.439 199 V HA 0.122 4.276 4.120 0.058 0.000 0.277 199 V C -0.007 176.090 176.094 0.004 0.000 1.008 199 V CA -0.594 61.692 62.300 -0.024 0.000 0.846 199 V CB 1.737 33.513 31.823 -0.079 0.000 1.031 199 V HN 0.241 nan 8.190 nan 0.000 0.441 200 V N 3.776 123.692 119.914 0.002 0.000 2.383 200 V HA 0.411 4.566 4.120 0.058 0.000 0.275 200 V C -0.016 176.061 176.094 -0.028 0.000 1.036 200 V CA -0.279 62.000 62.300 -0.035 0.000 0.889 200 V CB 1.393 33.188 31.823 -0.046 0.000 0.985 200 V HN 0.920 nan 8.190 nan 0.000 0.459 201 c N 3.060 121.630 118.600 -0.050 0.000 2.340 201 c HA 0.530 5.135 4.570 0.058 0.000 0.323 201 c C 0.937 174.997 174.090 -0.050 0.000 1.260 201 c CA -0.790 55.508 56.329 -0.052 0.000 1.464 201 c CB 0.295 42.755 42.510 -0.083 0.000 2.156 201 c HN 1.015 nan 8.230 nan 0.000 0.476 202 S N 1.467 117.147 115.700 -0.034 0.000 3.682 202 S HA -0.128 4.377 4.470 0.058 0.000 0.354 202 S C 1.242 175.822 174.600 -0.034 0.000 1.034 202 S CA 1.533 59.715 58.200 -0.029 0.000 1.084 202 S CB -1.492 61.687 63.200 -0.034 0.000 0.903 202 S HN 2.392 nan 8.310 nan 0.000 0.470 203 G N -0.648 108.130 108.800 -0.038 0.000 2.166 203 G HA2 -0.349 3.646 3.960 0.058 0.000 0.260 203 G HA3 -0.349 3.646 3.960 0.058 0.000 0.260 203 G C 0.057 174.902 174.900 -0.091 0.000 0.986 203 G CA 1.060 46.127 45.100 -0.056 0.000 0.683 203 G HN 0.587 nan 8.290 nan 0.000 0.527 210 Q N 2.109 121.919 119.800 0.016 0.000 2.339 210 Q HA 0.498 4.873 4.340 0.058 0.000 0.205 210 Q C 0.659 176.798 176.000 0.231 0.000 0.925 210 Q CA 0.978 56.806 55.803 0.043 0.000 0.898 210 Q CB 1.306 29.997 28.738 -0.080 0.000 1.013 210 Q HN 0.785 nan 8.270 nan 0.000 0.504 211 G N -0.261 108.705 108.800 0.278 0.000 2.682 211 G HA2 0.665 4.660 3.960 0.058 0.000 0.290 211 G HA3 0.665 4.660 3.960 0.058 0.000 0.290 211 G C -1.409 173.599 174.900 0.180 0.000 1.425 211 G CA -0.639 44.681 45.100 0.367 0.000 0.807 211 G HN 0.017 nan 8.290 nan 0.000 0.482 212 I N 0.410 121.080 120.570 0.166 0.000 2.498 212 I HA 0.292 4.496 4.170 0.058 0.000 0.290 212 I C -0.118 176.146 176.117 0.245 0.000 1.032 212 I CA -1.128 60.261 61.300 0.149 0.000 1.073 212 I CB 2.388 40.439 38.000 0.085 0.000 1.251 212 I HN 0.144 nan 8.210 nan 0.000 0.426 213 V N 4.802 124.887 119.914 0.286 0.000 2.493 213 V HA -0.007 4.148 4.120 0.058 0.000 0.292 213 V C 0.812 176.993 176.094 0.145 0.000 1.016 213 V CA 0.703 63.197 62.300 0.322 0.000 1.097 213 V CB 0.751 32.743 31.823 0.281 0.000 0.947 213 V HN 0.980 nan 8.190 nan 0.000 0.479 214 S N 5.139 120.836 115.700 -0.005 0.000 2.998 214 S HA 0.358 4.863 4.470 0.058 0.000 0.208 214 S C 0.120 174.857 174.600 0.229 0.000 0.876 214 S CA 0.061 58.370 58.200 0.182 0.000 0.836 214 S CB 0.478 63.780 63.200 0.170 0.000 0.817 214 S HN 0.875 nan 8.310 nan 0.000 0.631 215 W N 0.089 121.243 121.300 -0.245 0.000 2.962 215 W HA 0.663 5.357 4.660 0.056 0.000 0.405 215 W C -0.488 175.850 176.519 -0.301 0.000 1.121 215 W CA -0.406 56.795 57.345 -0.241 0.000 1.164 215 W CB 0.339 29.657 29.460 -0.236 0.000 1.489 215 W HN 0.701 nan 8.180 nan 0.000 0.599 216 G N 0.329 109.140 108.800 0.018 0.000 2.361 216 G HA2 0.368 4.363 3.960 0.058 0.000 0.299 216 G HA3 0.368 4.363 3.960 0.058 0.000 0.299 216 G C -1.834 173.181 174.900 0.190 0.000 1.544 216 G CA -0.306 44.679 45.100 -0.193 0.000 0.860 216 G HN 0.619 nan 8.290 nan 0.000 0.610 220 c N 0.883 119.515 118.600 0.052 0.000 3.158 220 c HA 0.776 5.380 4.570 0.058 0.000 0.228 220 c C -0.453 173.661 174.090 0.042 0.000 2.110 220 c CA -0.542 55.813 56.329 0.043 0.000 1.407 220 c CB -0.679 41.849 42.510 0.031 0.000 2.635 220 c HN 0.586 nan 8.230 nan 0.000 0.509 221 Q N 0.110 119.937 119.800 0.045 0.000 2.939 221 Q HA 0.179 4.554 4.340 0.058 0.000 0.274 221 Q C -1.142 174.873 176.000 0.025 0.000 0.941 221 Q CA -0.576 55.246 55.803 0.032 0.000 0.824 221 Q CB 0.904 29.661 28.738 0.032 0.000 1.779 221 Q HN 0.310 nan 8.270 nan 0.000 0.470 222 K N 1.911 122.319 120.400 0.014 0.000 2.416 222 K HA 0.163 4.518 4.320 0.058 0.000 0.283 222 K C 0.166 176.756 176.600 -0.017 0.000 1.037 222 K CA 0.669 56.960 56.287 0.007 0.000 0.995 222 K CB 0.079 32.581 32.500 0.003 0.000 0.938 222 K HN 0.570 nan 8.250 nan 0.000 0.475 223 N N 2.941 121.629 118.700 -0.021 0.000 2.708 223 N HA -0.190 4.585 4.740 0.058 0.000 0.251 223 N C -1.161 174.266 175.510 -0.139 0.000 1.123 223 N CA 0.857 53.868 53.050 -0.065 0.000 0.739 223 N CB -0.404 38.041 38.487 -0.071 0.000 1.113 223 N HN 0.540 nan 8.380 nan 0.000 0.561 224 K N -0.100 120.246 120.400 -0.090 0.000 2.920 224 K HA 0.299 4.654 4.320 0.058 0.000 0.175 224 K C -2.322 174.302 176.600 0.040 0.000 1.099 224 K CA -1.068 55.152 56.287 -0.110 0.000 0.939 224 K CB 2.034 34.516 32.500 -0.031 0.000 1.148 224 K HN 0.132 nan 8.250 nan 0.000 0.613 225 P HA 0.090 nan 4.420 nan 0.000 0.274 225 P C 0.372 177.689 177.300 0.027 0.000 1.256 225 P CA -0.187 62.957 63.100 0.073 0.000 0.795 225 P CB 0.862 32.600 31.700 0.062 0.000 1.038 226 G N -0.357 108.415 108.800 -0.046 0.000 2.432 226 G HA2 0.432 4.427 3.960 0.058 0.000 0.257 226 G HA3 0.432 4.427 3.960 0.058 0.000 0.257 226 G C -0.576 173.910 174.900 -0.689 0.000 1.238 226 G CA -0.413 44.458 45.100 -0.382 0.000 0.838 226 G HN 0.327 nan 8.290 nan 0.000 0.547 227 V N 2.138 121.359 119.914 -1.155 0.000 2.435 227 V HA 0.467 4.622 4.120 0.058 0.000 0.290 227 V C -0.837 174.522 176.094 -1.225 0.000 1.030 227 V CA -0.576 61.042 62.300 -1.137 0.000 0.881 227 V CB 0.719 31.559 31.823 -1.639 0.000 0.983 227 V HN 0.641 nan 8.190 nan 0.000 0.445 228 Y N 0.691 120.578 120.300 -0.689 0.000 2.562 228 Y HA 0.498 5.081 4.550 0.055 0.000 0.343 228 Y C 0.759 176.352 175.900 -0.511 0.000 1.025 228 Y CA -1.003 56.710 58.100 -0.645 0.000 1.082 228 Y CB 1.700 39.598 38.460 -0.937 0.000 1.264 228 Y HN 0.506 nan 8.280 nan 0.000 0.478 229 T N 2.037 116.560 114.554 -0.051 0.000 2.779 229 T HA 0.087 4.472 4.350 0.058 0.000 0.296 229 T C 0.014 174.864 174.700 0.250 0.000 0.938 229 T CA -0.622 61.528 62.100 0.083 0.000 1.119 229 T CB 0.051 68.946 68.868 0.046 0.000 0.891 229 T HN 0.366 nan 8.240 nan 0.000 0.526 230 K N 3.935 124.573 120.400 0.398 0.000 2.166 230 K HA 0.124 4.478 4.320 0.058 0.000 0.273 230 K C 1.096 177.972 176.600 0.461 0.000 1.095 230 K CA -0.287 56.318 56.287 0.530 0.000 0.985 230 K CB -0.201 32.547 32.500 0.414 0.000 1.172 230 K HN 0.405 nan 8.250 nan 0.000 0.401 231 V N 3.377 123.531 119.914 0.399 0.000 2.469 231 V HA -0.348 3.807 4.120 0.058 0.000 0.251 231 V C 2.316 178.591 176.094 0.302 0.000 1.064 231 V CA 1.871 64.392 62.300 0.369 0.000 1.066 231 V CB -0.972 30.988 31.823 0.228 0.000 0.667 231 V HN 1.005 nan 8.190 nan 0.000 0.461 232 c N 0.407 119.112 118.600 0.174 0.000 2.409 232 c HA -0.094 4.510 4.570 0.058 0.000 0.284 232 c C 2.176 176.288 174.090 0.035 0.000 1.354 232 c CA 0.676 57.054 56.329 0.082 0.000 1.787 232 c CB -1.657 40.866 42.510 0.022 0.000 1.900 232 c HN 0.585 nan 8.230 nan 0.000 0.520 233 N N -0.119 118.568 118.700 -0.021 0.000 2.467 233 N HA 0.075 4.850 4.740 0.058 0.000 0.184 233 N C 0.580 175.824 175.510 -0.443 0.000 1.106 233 N CA 0.870 53.754 53.050 -0.277 0.000 0.892 233 N CB -0.285 37.913 38.487 -0.482 0.000 0.969 233 N HN 0.783 nan 8.380 nan 0.000 0.454 234 Y N -1.215 119.152 120.300 0.111 0.000 2.500 234 Y HA 0.246 4.831 4.550 0.059 0.000 0.246 234 Y C 1.834 177.867 175.900 0.221 0.000 1.146 234 Y CA -0.277 57.944 58.100 0.201 0.000 1.230 234 Y CB 0.200 38.801 38.460 0.234 0.000 1.214 234 Y HN -0.220 nan 8.280 nan 0.000 0.526 235 V N -0.584 119.466 119.914 0.227 0.000 2.282 235 V HA -0.332 3.823 4.120 0.058 0.000 0.249 235 V C 2.135 178.298 176.094 0.114 0.000 1.057 235 V CA 2.493 64.879 62.300 0.144 0.000 1.032 235 V CB -0.755 31.114 31.823 0.077 0.000 0.645 235 V HN 0.373 nan 8.190 nan 0.000 0.447 236 S N -1.493 114.279 115.700 0.119 0.000 2.348 236 S HA -0.260 4.245 4.470 0.058 0.000 0.221 236 S C 1.503 176.176 174.600 0.122 0.000 1.033 236 S CA 1.844 60.098 58.200 0.091 0.000 1.010 236 S CB -0.525 62.727 63.200 0.087 0.000 0.891 236 S HN 0.773 nan 8.310 nan 0.000 0.442 237 W N 2.418 123.755 121.300 0.061 0.000 2.335 237 W HA -0.130 4.564 4.660 0.056 0.000 0.311 237 W C 1.725 178.257 176.519 0.022 0.000 1.213 237 W CA 1.186 58.578 57.345 0.078 0.000 1.274 237 W CB -0.580 29.012 29.460 0.219 0.000 1.148 237 W HN 0.201 nan 8.180 nan 0.000 0.498 238 I N 0.756 121.328 120.570 0.004 0.000 2.099 238 I HA -0.391 3.813 4.170 0.058 0.000 0.239 238 I C 2.521 178.407 176.117 -0.385 0.000 1.066 238 I CA 1.995 63.125 61.300 -0.283 0.000 1.324 238 I CB -0.782 37.197 38.000 -0.034 0.000 1.037 238 I HN -0.064 nan 8.210 nan 0.000 0.401 239 K N 0.409 120.683 120.400 -0.210 0.000 2.044 239 K HA -0.266 4.089 4.320 0.058 0.000 0.210 239 K C 2.183 178.633 176.600 -0.250 0.000 1.049 239 K CA 1.760 57.922 56.287 -0.209 0.000 0.927 239 K CB -0.262 32.175 32.500 -0.106 0.000 0.713 239 K HN 0.425 nan 8.250 nan 0.000 0.443 240 Q N -0.202 119.462 119.800 -0.227 0.000 2.079 240 Q HA -0.104 4.271 4.340 0.058 0.000 0.200 240 Q C 2.129 177.940 176.000 -0.315 0.000 0.974 240 Q CA 1.767 57.443 55.803 -0.212 0.000 0.840 240 Q CB -0.068 28.590 28.738 -0.132 0.000 0.898 240 Q HN 0.316 nan 8.270 nan 0.000 0.430 241 T N 1.214 115.452 114.554 -0.528 0.000 2.708 241 T HA -0.099 4.286 4.350 0.058 0.000 0.266 241 T C 1.866 176.232 174.700 -0.557 0.000 1.037 241 T CA 0.966 62.701 62.100 -0.608 0.000 1.146 241 T CB -0.169 68.069 68.868 -1.051 0.000 0.865 241 T HN 0.194 nan 8.240 nan 0.000 0.435 242 I N 1.355 121.483 120.570 -0.737 0.000 2.286 242 I HA -0.145 4.060 4.170 0.058 0.000 0.248 242 I C 2.828 178.721 176.117 -0.374 0.000 1.115 242 I CA 1.014 61.769 61.300 -0.910 0.000 1.392 242 I CB -0.396 36.949 38.000 -1.092 0.000 1.065 242 I HN 0.197 nan 8.210 nan 0.000 0.418 243 A N 0.283 122.940 122.820 -0.271 0.000 2.119 243 A HA -0.121 4.234 4.320 0.058 0.000 0.217 243 A C 2.252 179.790 177.584 -0.077 0.000 1.153 243 A CA 1.651 53.610 52.037 -0.130 0.000 0.692 243 A CB -0.436 18.494 19.000 -0.117 0.000 0.799 243 A HN 0.516 nan 8.150 nan 0.000 0.458 244 S N -1.099 114.542 115.700 -0.098 0.000 2.540 244 S HA 0.201 4.705 4.470 0.058 0.000 0.218 244 S C 0.525 175.128 174.600 0.005 0.000 0.977 244 S CA -0.593 57.579 58.200 -0.047 0.000 0.918 244 S CB 0.013 63.174 63.200 -0.066 0.000 0.806 244 S HN 0.498 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.731 118.700 0.052 0.000 1.763 245 N HA 0.000 4.775 4.740 0.058 0.000 0.220 245 N CA 0.000 53.150 53.050 0.167 0.000 0.885 245 N CB 0.000 38.656 38.487 0.281 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667