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 3gy4_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 0.000 176.086 176.117 -0.052 0.000 1.063 16 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 16 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 17 V N 4.172 124.075 119.914 -0.017 0.000 2.427 17 V HA 0.673 4.795 4.120 0.005 0.000 0.286 17 V C 1.153 177.249 176.094 0.003 0.000 1.034 17 V CA 0.531 62.825 62.300 -0.010 0.000 0.893 17 V CB 1.289 33.114 31.823 0.002 0.000 0.982 17 V HN 1.138 nan 8.190 nan 0.000 0.452 18 G N 3.588 112.386 108.800 -0.003 0.000 2.160 18 G HA2 -0.150 3.812 3.960 0.005 0.000 0.251 18 G HA3 -0.150 3.812 3.960 0.005 0.000 0.251 18 G C 0.474 175.387 174.900 0.023 0.000 1.008 18 G CA 0.290 45.389 45.100 -0.001 0.000 0.724 18 G HN 1.283 nan 8.290 nan 0.000 0.514 19 G N -0.703 108.111 108.800 0.023 0.000 2.782 19 G HA2 0.876 4.839 3.960 0.005 0.000 0.201 19 G HA3 0.876 4.839 3.960 0.005 0.000 0.201 19 G C -0.315 174.658 174.900 0.122 0.000 1.374 19 G CA -0.411 44.723 45.100 0.057 0.000 1.039 19 G HN 1.345 nan 8.290 nan 0.000 0.576 20 Y N -3.189 117.087 120.300 -0.040 0.000 2.615 20 Y HA 0.668 5.219 4.550 0.002 0.000 0.341 20 Y C -0.251 175.618 175.900 -0.052 0.000 1.089 20 Y CA -1.305 56.772 58.100 -0.040 0.000 1.049 20 Y CB 0.744 39.184 38.460 -0.032 0.000 1.296 20 Y HN 0.400 nan 8.280 nan 0.000 0.470 21 T N 1.792 116.378 114.554 0.053 0.000 2.769 21 T HA 0.065 4.418 4.350 0.005 0.000 0.293 21 T C 0.824 175.511 174.700 -0.021 0.000 0.931 21 T CA -0.228 61.850 62.100 -0.037 0.000 1.139 21 T CB 0.258 69.138 68.868 0.019 0.000 0.881 21 T HN 0.915 nan 8.240 nan 0.000 0.532 22 c N 2.764 121.249 118.600 -0.192 0.000 2.413 22 c HA 0.306 4.879 4.570 0.005 0.000 0.276 22 c C 1.709 175.801 174.090 0.003 0.000 1.236 22 c CA 0.509 56.751 56.329 -0.145 0.000 1.735 22 c CB -1.645 40.722 42.510 -0.239 0.000 2.031 22 c HN 1.251 nan 8.230 nan 0.000 0.474 23 G N -0.699 108.091 108.800 -0.018 0.000 2.906 23 G HA2 0.403 4.366 3.960 0.005 0.000 0.686 23 G HA3 0.403 4.366 3.960 0.005 0.000 0.686 23 G C -0.483 174.409 174.900 -0.012 0.000 1.170 23 G CA -0.478 44.625 45.100 0.005 0.000 0.775 23 G HN 1.063 nan 8.290 nan 0.000 0.630 24 A N 1.545 124.369 122.820 0.007 0.000 2.545 24 A HA 0.536 4.859 4.320 0.005 0.000 0.253 24 A C 1.363 178.950 177.584 0.005 0.000 1.074 24 A CA 1.212 53.259 52.037 0.016 0.000 0.760 24 A CB -0.581 18.437 19.000 0.030 0.000 1.005 24 A HN 2.188 nan 8.150 nan 0.000 0.506 25 N N 0.353 119.052 118.700 -0.000 0.000 2.741 25 N HA -0.227 4.516 4.740 0.005 0.000 0.251 25 N C 0.751 176.240 175.510 -0.035 0.000 1.112 25 N CA 1.252 54.296 53.050 -0.011 0.000 0.750 25 N CB -1.644 36.849 38.487 0.010 0.000 1.119 25 N HN 0.955 nan 8.380 nan 0.000 0.561 26 T N -4.217 110.306 114.554 -0.053 0.000 3.100 26 T HA 0.206 4.559 4.350 0.005 0.000 0.253 26 T C 0.546 175.186 174.700 -0.099 0.000 1.118 26 T CA 0.410 62.482 62.100 -0.047 0.000 1.058 26 T CB 0.444 69.300 68.868 -0.020 0.000 0.953 26 T HN 0.054 nan 8.240 nan 0.000 0.515 27 V N 3.611 123.402 119.914 -0.205 0.000 2.260 27 V HA 0.312 4.435 4.120 0.005 0.000 0.263 27 V C -1.726 174.047 176.094 -0.535 0.000 1.036 27 V CA -1.615 60.414 62.300 -0.451 0.000 0.874 27 V CB 1.197 32.714 31.823 -0.510 0.000 1.116 27 V HN 0.180 nan 8.190 nan 0.000 0.454 28 P HA -0.094 nan 4.420 nan 0.000 0.233 28 P C 0.983 178.248 177.300 -0.058 0.000 1.167 28 P CA 0.927 63.958 63.100 -0.115 0.000 0.770 28 P CB 0.075 31.782 31.700 0.011 0.000 0.837 29 Y N -1.251 119.074 120.300 0.043 0.000 2.482 29 Y HA 0.362 4.914 4.550 0.003 0.000 0.270 29 Y C 1.147 177.086 175.900 0.065 0.000 1.152 29 Y CA -1.015 57.117 58.100 0.053 0.000 1.292 29 Y CB -1.281 37.205 38.460 0.044 0.000 1.070 29 Y HN -0.156 nan 8.280 nan 0.000 0.528 30 Q N 2.894 122.548 119.800 -0.244 0.000 2.286 30 Q HA 0.392 4.735 4.340 0.005 0.000 0.267 30 Q C -0.422 175.662 176.000 0.141 0.000 1.028 30 Q CA -0.454 55.317 55.803 -0.054 0.000 0.901 30 Q CB 1.078 29.667 28.738 -0.247 0.000 1.183 30 Q HN 0.360 nan 8.270 nan 0.000 0.392 31 V N 1.194 121.234 119.914 0.211 0.000 2.881 31 V HA 0.814 4.937 4.120 0.005 0.000 0.316 31 V C -0.513 175.766 176.094 0.308 0.000 1.070 31 V CA -0.760 61.675 62.300 0.225 0.000 0.976 31 V CB 1.967 33.862 31.823 0.119 0.000 1.038 31 V HN 0.729 nan 8.190 nan 0.000 0.446 32 S N 2.861 118.638 115.700 0.129 0.000 2.451 32 S HA 0.679 5.151 4.470 0.005 0.000 0.301 32 S C -0.614 173.876 174.600 -0.183 0.000 1.116 32 S CA -0.760 57.436 58.200 -0.006 0.000 1.093 32 S CB 0.489 63.470 63.200 -0.366 0.000 1.017 32 S HN 0.768 nan 8.310 nan 0.000 0.482 33 L N 5.373 126.360 121.223 -0.393 0.000 2.276 33 L HA 0.504 4.847 4.340 0.005 0.000 0.286 33 L C 0.718 177.152 176.870 -0.727 0.000 1.061 33 L CA -0.609 53.862 54.840 -0.615 0.000 0.807 33 L CB 0.732 42.224 42.059 -0.946 0.000 1.177 33 L HN 0.671 nan 8.230 nan 0.000 0.429 38 G N 0.553 109.098 108.800 -0.425 0.000 2.213 38 G HA2 -0.087 3.876 3.960 0.005 0.000 0.226 38 G HA3 -0.087 3.876 3.960 0.005 0.000 0.226 38 G C -0.200 174.668 174.900 -0.052 0.000 0.992 38 G CA 0.630 45.612 45.100 -0.197 0.000 0.632 38 G HN 1.959 nan 8.290 nan 0.000 0.511 39 Y N -2.475 117.807 120.300 -0.030 0.000 2.620 39 Y HA 0.670 5.223 4.550 0.004 0.000 0.331 39 Y C -0.387 175.532 175.900 0.032 0.000 1.173 39 Y CA -1.327 56.763 58.100 -0.018 0.000 1.076 39 Y CB 0.076 38.527 38.460 -0.016 0.000 1.336 39 Y HN 0.452 nan 8.280 nan 0.000 0.459 40 H N 2.587 121.684 119.070 0.045 0.000 2.964 40 H HA 0.286 4.844 4.556 0.004 0.000 0.328 40 H C -0.054 175.401 175.328 0.211 0.000 1.030 40 H CA 0.626 56.646 56.048 -0.045 0.000 1.445 40 H CB 0.549 30.231 29.762 -0.135 0.000 1.449 40 H HN 0.680 nan 8.280 nan 0.000 0.581 41 F N 0.986 120.587 119.950 -0.581 0.000 2.880 41 F HA 0.440 4.970 4.527 0.005 0.000 0.346 41 F C -0.614 174.967 175.800 -0.364 0.000 1.054 41 F CA -0.722 57.104 58.000 -0.290 0.000 1.151 41 F CB 0.004 38.991 39.000 -0.022 0.000 1.066 41 F HN 0.492 nan 8.300 nan 0.000 0.566 42 c N 0.564 118.485 118.600 -1.132 0.000 3.312 42 c HA 0.735 5.308 4.570 0.005 0.000 0.332 42 c C 0.594 174.495 174.090 -0.316 0.000 1.340 42 c CA -0.603 55.413 56.329 -0.523 0.000 1.265 42 c CB 1.142 43.404 42.510 -0.412 0.000 1.563 42 c HN 0.706 nan 8.230 nan 0.000 0.471 43 G N 0.013 108.827 108.800 0.023 0.000 2.522 43 G HA2 0.786 4.748 3.960 0.005 0.000 0.304 43 G HA3 0.786 4.748 3.960 0.005 0.000 0.304 43 G C -0.209 174.722 174.900 0.052 0.000 1.210 43 G CA 0.287 45.480 45.100 0.155 0.000 0.960 43 G HN 1.425 nan 8.290 nan 0.000 0.497 44 G N -1.745 107.119 108.800 0.108 0.000 2.608 44 G HA2 0.532 4.495 3.960 0.005 0.000 0.291 44 G HA3 0.532 4.495 3.960 0.005 0.000 0.291 44 G C -1.376 173.614 174.900 0.151 0.000 1.425 44 G CA -0.337 44.820 45.100 0.095 0.000 0.787 44 G HN 0.848 nan 8.290 nan 0.000 0.484 45 S N -0.505 115.289 115.700 0.158 0.000 2.594 45 S HA 0.474 4.946 4.470 0.005 0.000 0.296 45 S C -0.791 173.916 174.600 0.179 0.000 1.124 45 S CA -0.469 57.858 58.200 0.211 0.000 1.011 45 S CB 1.650 64.959 63.200 0.181 0.000 1.016 45 S HN 0.714 nan 8.310 nan 0.000 0.485 46 L N 5.083 126.428 121.223 0.203 0.000 2.361 46 L HA 0.419 4.762 4.340 0.005 0.000 0.278 46 L C 0.620 177.578 176.870 0.147 0.000 1.113 46 L CA 0.330 55.271 54.840 0.167 0.000 0.849 46 L CB 0.101 42.256 42.059 0.160 0.000 1.155 46 L HN 0.819 nan 8.230 nan 0.000 0.452 47 I N 1.708 122.361 120.570 0.138 0.000 4.035 47 I HA 0.331 4.503 4.170 0.005 0.000 0.321 47 I C 0.361 176.536 176.117 0.096 0.000 1.289 47 I CA -0.138 61.220 61.300 0.095 0.000 1.236 47 I CB -0.245 37.798 38.000 0.071 0.000 1.076 47 I HN 0.711 nan 8.210 nan 0.000 0.418 48 N N 0.279 119.063 118.700 0.141 0.000 3.364 48 N HA 0.101 4.844 4.740 0.005 0.000 0.294 48 N C 0.333 175.923 175.510 0.134 0.000 1.562 48 N CA 0.057 53.184 53.050 0.129 0.000 0.862 48 N CB 0.867 39.432 38.487 0.129 0.000 1.691 48 N HN -0.050 nan 8.380 nan 0.000 0.572 49 S N -1.367 114.398 115.700 0.110 0.000 2.469 49 S HA -0.193 4.280 4.470 0.005 0.000 0.238 49 S C 1.221 175.856 174.600 0.058 0.000 0.998 49 S CA 1.241 59.488 58.200 0.077 0.000 0.957 49 S CB -0.344 62.891 63.200 0.057 0.000 0.764 49 S HN 0.676 nan 8.310 nan 0.000 0.514 50 Q N -1.279 118.572 119.800 0.085 0.000 2.140 50 Q HA 0.328 4.670 4.340 0.005 0.000 0.227 50 Q C -1.400 174.454 176.000 -0.242 0.000 0.798 50 Q CA -0.413 55.347 55.803 -0.072 0.000 0.987 50 Q CB 0.751 29.421 28.738 -0.112 0.000 1.161 50 Q HN 0.643 nan 8.270 nan 0.000 0.480 51 W N -0.176 121.128 121.300 0.008 0.000 2.883 51 W HA 0.581 5.244 4.660 0.004 0.000 0.335 51 W C -1.045 175.484 176.519 0.017 0.000 1.083 51 W CA -0.656 56.691 57.345 0.002 0.000 1.233 51 W CB 1.655 31.103 29.460 -0.019 0.000 1.412 51 W HN -0.328 nan 8.180 nan 0.000 0.490 52 V N 3.536 123.612 119.914 0.270 0.000 2.604 52 V HA 0.504 4.626 4.120 0.005 0.000 0.305 52 V C -0.540 175.675 176.094 0.201 0.000 1.043 52 V CA -1.113 61.299 62.300 0.187 0.000 0.888 52 V CB 1.809 33.697 31.823 0.109 0.000 0.995 52 V HN 0.276 nan 8.190 nan 0.000 0.429 53 V N 3.759 123.769 119.914 0.160 0.000 2.439 53 V HA 0.684 4.806 4.120 0.005 0.000 0.282 53 V C 0.261 176.422 176.094 0.111 0.000 1.039 53 V CA 0.302 62.688 62.300 0.143 0.000 0.913 53 V CB 1.535 33.434 31.823 0.126 0.000 0.983 53 V HN 0.972 nan 8.190 nan 0.000 0.460 54 S N 2.978 118.733 115.700 0.092 0.000 2.840 54 S HA 0.869 5.341 4.470 0.005 0.000 0.307 54 S C -0.565 174.034 174.600 -0.001 0.000 1.180 54 S CA 0.037 58.261 58.200 0.041 0.000 0.846 54 S CB 1.732 64.943 63.200 0.018 0.000 1.233 54 S HN 1.069 nan 8.310 nan 0.000 0.548 55 A N 0.666 123.443 122.820 -0.071 0.000 2.310 55 A HA 0.725 5.048 4.320 0.005 0.000 0.299 55 A C 1.178 178.641 177.584 -0.202 0.000 1.147 55 A CA 0.168 52.120 52.037 -0.142 0.000 0.818 55 A CB 0.356 19.210 19.000 -0.243 0.000 1.096 55 A HN 1.314 nan 8.150 nan 0.000 0.495 56 A N 1.230 123.865 122.820 -0.308 0.000 1.978 56 A HA -0.177 4.145 4.320 0.005 0.000 0.220 56 A C 1.758 179.117 177.584 -0.374 0.000 1.170 56 A CA 1.813 53.538 52.037 -0.519 0.000 0.636 56 A CB -0.987 17.245 19.000 -1.279 0.000 0.810 56 A HN 1.099 nan 8.150 nan 0.000 0.448 57 H N -2.133 116.803 119.070 -0.224 0.000 2.559 57 H HA -0.009 4.549 4.556 0.004 0.000 0.273 57 H C 1.288 176.684 175.328 0.113 0.000 1.000 57 H CA 1.207 57.290 56.048 0.059 0.000 1.195 57 H CB -0.549 29.308 29.762 0.160 0.000 1.368 57 H HN 0.410 nan 8.280 nan 0.000 0.592 58 c N 0.880 119.370 118.600 -0.183 0.000 2.626 58 c HA 0.069 4.642 4.570 0.005 0.000 0.266 58 c C 0.963 175.140 174.090 0.145 0.000 1.317 58 c CA -0.638 55.703 56.329 0.020 0.000 1.716 58 c CB -2.065 40.432 42.510 -0.022 0.000 1.819 58 c HN 0.601 nan 8.230 nan 0.000 0.578 59 Y N 4.151 124.462 120.300 0.018 0.000 2.810 59 Y HA 0.252 4.804 4.550 0.004 0.000 0.332 59 Y C 0.486 176.383 175.900 -0.005 0.000 1.243 59 Y CA 0.774 58.889 58.100 0.026 0.000 1.537 59 Y CB 0.049 38.516 38.460 0.011 0.000 1.265 59 Y HN 0.492 nan 8.280 nan 0.000 0.572 60 K N 2.619 122.301 120.400 -1.197 0.000 2.615 60 K HA 0.555 4.878 4.320 0.005 0.000 0.291 60 K C -1.303 174.740 176.600 -0.928 0.000 1.017 60 K CA -0.731 54.851 56.287 -1.174 0.000 0.882 60 K CB 0.738 32.827 32.500 -0.685 0.000 1.522 60 K HN 0.566 nan 8.250 nan 0.000 0.412 61 S N -0.584 114.787 115.700 -0.548 0.000 2.632 61 S HA 0.565 5.038 4.470 0.005 0.000 0.267 61 S C 0.878 175.355 174.600 -0.204 0.000 1.276 61 S CA 0.139 58.191 58.200 -0.246 0.000 0.998 61 S CB 0.698 63.838 63.200 -0.099 0.000 0.953 61 S HN 1.700 nan 8.310 nan 0.000 0.547 62 G N 0.710 109.436 108.800 -0.122 0.000 2.256 62 G HA2 -0.194 3.769 3.960 0.005 0.000 0.272 62 G HA3 -0.194 3.769 3.960 0.005 0.000 0.272 62 G C -0.216 174.618 174.900 -0.109 0.000 1.076 62 G CA -0.013 45.021 45.100 -0.109 0.000 0.882 62 G HN 0.804 nan 8.290 nan 0.000 0.497 63 I N 0.161 120.687 120.570 -0.073 0.000 2.395 63 I HA 0.287 4.460 4.170 0.005 0.000 0.289 63 I C 0.694 176.779 176.117 -0.054 0.000 1.023 63 I CA -0.257 61.031 61.300 -0.021 0.000 1.350 63 I CB 1.543 39.564 38.000 0.035 0.000 1.409 63 I HN 0.281 nan 8.210 nan 0.000 0.507 64 Q N 5.775 125.526 119.800 -0.082 0.000 2.307 64 Q HA 0.422 4.765 4.340 0.005 0.000 0.262 64 Q C -1.369 174.553 176.000 -0.131 0.000 0.961 64 Q CA -0.698 55.039 55.803 -0.109 0.000 0.882 64 Q CB 1.966 30.609 28.738 -0.159 0.000 1.264 64 Q HN 0.482 nan 8.270 nan 0.000 0.446 65 V N 5.081 124.944 119.914 -0.085 0.000 2.461 65 V HA 0.352 4.475 4.120 0.005 0.000 0.275 65 V C -0.008 176.064 176.094 -0.038 0.000 1.047 65 V CA -0.205 62.053 62.300 -0.069 0.000 0.955 65 V CB 1.146 32.951 31.823 -0.030 0.000 0.988 65 V HN 0.718 nan 8.190 nan 0.000 0.471 66 R N 5.101 125.564 120.500 -0.061 0.000 2.288 66 R HA 0.606 4.949 4.340 0.005 0.000 0.326 66 R C -1.164 175.196 176.300 0.100 0.000 0.959 66 R CA -0.570 55.545 56.100 0.025 0.000 0.834 66 R CB 1.269 31.444 30.300 -0.208 0.000 1.157 66 R HN 0.518 nan 8.270 nan 0.000 0.470 70 E N 0.510 120.819 120.200 0.181 0.000 2.249 70 E HA 0.372 4.725 4.350 0.005 0.000 0.280 70 E C -0.035 176.764 176.600 0.332 0.000 1.016 70 E CA -0.313 56.213 56.400 0.210 0.000 0.830 70 E CB 2.652 32.412 29.700 0.100 0.000 1.081 70 E HN 0.198 nan 8.360 nan 0.000 0.395 71 D N 1.316 121.866 120.400 0.251 0.000 3.013 71 D HA -0.063 4.580 4.640 0.005 0.000 0.256 71 D C 0.072 176.580 176.300 0.346 0.000 1.573 71 D CA -0.029 54.146 54.000 0.292 0.000 1.197 71 D CB 0.238 41.123 40.800 0.142 0.000 1.041 71 D HN 0.229 nan 8.370 nan 0.000 0.304 72 N N 1.132 119.940 118.700 0.180 0.000 2.416 72 N HA 0.032 4.774 4.740 0.005 0.000 0.265 72 N C 1.104 176.627 175.510 0.021 0.000 1.195 72 N CA 0.007 53.132 53.050 0.124 0.000 0.943 72 N CB 0.447 38.982 38.487 0.080 0.000 1.115 72 N HN 0.411 nan 8.380 nan 0.000 0.481 73 I N 0.320 120.817 120.570 -0.121 0.000 3.444 73 I HA 0.057 4.230 4.170 0.005 0.000 0.287 73 I C 0.622 176.654 176.117 -0.140 0.000 1.302 73 I CA 0.516 61.639 61.300 -0.295 0.000 1.368 73 I CB -0.082 37.488 38.000 -0.717 0.000 1.048 73 I HN 0.197 nan 8.210 nan 0.000 0.487 74 N N 0.681 119.347 118.700 -0.056 0.000 2.205 74 N HA 0.258 5.001 4.740 0.005 0.000 0.201 74 N C -0.390 175.128 175.510 0.013 0.000 1.128 74 N CA 0.281 53.320 53.050 -0.018 0.000 0.867 74 N CB 1.682 40.167 38.487 -0.004 0.000 0.996 74 N HN 0.171 nan 8.380 nan 0.000 0.503 75 V N 1.208 121.137 119.914 0.025 0.000 2.638 75 V HA 0.322 4.445 4.120 0.005 0.000 0.306 75 V C 0.002 176.124 176.094 0.047 0.000 1.052 75 V CA -0.913 61.408 62.300 0.035 0.000 0.885 75 V CB 2.626 34.468 31.823 0.031 0.000 0.999 75 V HN -0.285 nan 8.190 nan 0.000 0.424 76 V N 4.373 124.313 119.914 0.044 0.000 2.415 76 V HA 0.182 4.305 4.120 0.005 0.000 0.267 76 V C 0.970 177.067 176.094 0.005 0.000 1.042 76 V CA 0.318 62.632 62.300 0.025 0.000 1.000 76 V CB 0.535 32.357 31.823 -0.001 0.000 1.015 76 V HN 1.032 nan 8.190 nan 0.000 0.478 77 E N 3.348 123.550 120.200 0.004 0.000 2.473 77 E HA 0.295 4.648 4.350 0.005 0.000 0.204 77 E C 1.567 178.161 176.600 -0.010 0.000 0.994 77 E CA 0.629 57.032 56.400 0.006 0.000 0.945 77 E CB 0.892 30.607 29.700 0.025 0.000 0.990 77 E HN 1.016 nan 8.360 nan 0.000 0.493 78 G N 1.561 110.342 108.800 -0.032 0.000 2.260 78 G HA2 -0.195 3.767 3.960 0.005 0.000 0.179 78 G HA3 -0.195 3.767 3.960 0.005 0.000 0.179 78 G C 0.520 175.391 174.900 -0.048 0.000 1.002 78 G CA -0.073 45.001 45.100 -0.044 0.000 0.677 78 G HN 0.206 nan 8.290 nan 0.000 0.486 79 N N 0.392 119.070 118.700 -0.037 0.000 2.177 79 N HA 0.323 5.066 4.740 0.005 0.000 0.218 79 N C 0.002 175.490 175.510 -0.038 0.000 1.182 79 N CA -0.195 52.838 53.050 -0.028 0.000 0.882 79 N CB 0.697 39.184 38.487 -0.000 0.000 1.052 79 N HN 0.419 nan 8.380 nan 0.000 0.519 80 E N 1.153 121.301 120.200 -0.086 0.000 2.383 80 E HA 0.150 4.502 4.350 0.005 0.000 0.264 80 E C -0.351 176.138 176.600 -0.185 0.000 1.050 80 E CA 0.382 56.711 56.400 -0.118 0.000 0.896 80 E CB 0.627 30.159 29.700 -0.280 0.000 0.982 80 E HN 0.143 nan 8.360 nan 0.000 0.424 81 Q N 1.991 121.753 119.800 -0.063 0.000 2.310 81 Q HA 0.391 4.734 4.340 0.005 0.000 0.270 81 Q C -1.018 175.088 176.000 0.177 0.000 1.025 81 Q CA -0.279 55.497 55.803 -0.046 0.000 0.772 81 Q CB 1.618 30.358 28.738 0.004 0.000 1.253 81 Q HN 0.491 nan 8.270 nan 0.000 0.450 82 F N 3.770 123.701 119.950 -0.031 0.000 2.411 82 F HA 0.571 5.100 4.527 0.004 0.000 0.352 82 F C 0.058 175.834 175.800 -0.041 0.000 1.123 82 F CA -0.986 56.990 58.000 -0.041 0.000 1.044 82 F CB 1.083 40.056 39.000 -0.045 0.000 1.135 82 F HN 0.286 nan 8.300 nan 0.000 0.461 83 I N 2.394 123.044 120.570 0.133 0.000 2.512 83 I HA 0.168 4.340 4.170 0.005 0.000 0.287 83 I C -0.364 175.752 176.117 -0.001 0.000 1.069 83 I CA -0.531 60.797 61.300 0.046 0.000 1.056 83 I CB 2.109 40.119 38.000 0.017 0.000 1.229 83 I HN 0.423 nan 8.210 nan 0.000 0.429 84 S N 3.842 119.533 115.700 -0.014 0.000 2.572 84 S HA 0.408 4.881 4.470 0.005 0.000 0.279 84 S C 0.414 174.979 174.600 -0.059 0.000 1.341 84 S CA -0.602 57.575 58.200 -0.039 0.000 1.043 84 S CB 1.051 64.230 63.200 -0.035 0.000 0.887 84 S HN 0.684 nan 8.310 nan 0.000 0.516 85 A N 2.101 124.882 122.820 -0.064 0.000 2.388 85 A HA 0.404 4.727 4.320 0.005 0.000 0.257 85 A C 1.252 178.787 177.584 -0.082 0.000 1.095 85 A CA -0.227 51.760 52.037 -0.084 0.000 0.791 85 A CB 0.167 19.131 19.000 -0.061 0.000 1.029 85 A HN 0.913 nan 8.150 nan 0.000 0.489 86 S N 1.037 116.666 115.700 -0.117 0.000 2.470 86 S HA 0.174 4.647 4.470 0.005 0.000 0.222 86 S C 0.467 175.026 174.600 -0.069 0.000 1.024 86 S CA 0.613 58.757 58.200 -0.094 0.000 0.931 86 S CB -0.284 62.845 63.200 -0.119 0.000 0.791 86 S HN 0.937 nan 8.310 nan 0.000 0.513 87 K N 0.609 120.957 120.400 -0.086 0.000 2.587 87 K HA 0.559 4.882 4.320 0.005 0.000 0.276 87 K C -1.545 175.068 176.600 0.021 0.000 0.956 87 K CA -0.654 55.623 56.287 -0.016 0.000 0.857 87 K CB 1.469 33.966 32.500 -0.005 0.000 1.431 87 K HN 0.129 nan 8.250 nan 0.000 0.420 88 S N 1.536 117.305 115.700 0.116 0.000 2.542 88 S HA 0.725 5.198 4.470 0.005 0.000 0.293 88 S C -0.514 174.204 174.600 0.197 0.000 1.089 88 S CA -0.869 57.442 58.200 0.184 0.000 0.961 88 S CB 0.886 64.244 63.200 0.263 0.000 1.062 88 S HN 0.590 nan 8.310 nan 0.000 0.483 89 I N 2.344 123.056 120.570 0.237 0.000 2.476 89 I HA 0.304 4.477 4.170 0.005 0.000 0.281 89 I C -0.787 175.501 176.117 0.284 0.000 1.040 89 I CA -0.930 60.512 61.300 0.237 0.000 1.094 89 I CB 1.909 40.065 38.000 0.260 0.000 1.219 89 I HN 0.431 nan 8.210 nan 0.000 0.450 90 V N 5.164 125.170 119.914 0.153 0.000 2.686 90 V HA 0.066 4.189 4.120 0.005 0.000 0.295 90 V C 0.765 176.936 176.094 0.130 0.000 1.055 90 V CA -0.288 62.068 62.300 0.093 0.000 1.050 90 V CB 0.877 32.667 31.823 -0.054 0.000 0.984 90 V HN 0.611 nan 8.190 nan 0.000 0.482 91 H N 7.836 126.843 119.070 -0.105 0.000 3.064 91 H HA 0.001 4.561 4.556 0.006 0.000 0.329 91 H C -1.423 173.803 175.328 -0.170 0.000 1.020 91 H CA -0.801 54.988 56.048 -0.432 0.000 1.402 91 H CB 1.515 30.890 29.762 -0.645 0.000 1.379 91 H HN 0.420 nan 8.280 nan 0.000 0.594 92 P HA -0.083 nan 4.420 nan 0.000 0.221 92 P C 0.589 177.886 177.300 -0.004 0.000 1.145 92 P CA 0.914 63.901 63.100 -0.187 0.000 0.795 92 P CB 0.415 31.979 31.700 -0.226 0.000 0.775 93 S N -1.950 113.869 115.700 0.199 0.000 2.575 93 S HA 0.102 4.574 4.470 0.005 0.000 0.237 93 S C 0.197 174.905 174.600 0.180 0.000 0.975 93 S CA -0.653 57.662 58.200 0.193 0.000 0.960 93 S CB -0.846 62.471 63.200 0.195 0.000 0.822 93 S HN 0.195 nan 8.310 nan 0.000 0.472 94 Y N 3.574 123.918 120.300 0.073 0.000 2.632 94 Y HA 0.119 4.672 4.550 0.003 0.000 0.329 94 Y C 0.234 176.126 175.900 -0.012 0.000 1.174 94 Y CA 0.079 58.181 58.100 0.002 0.000 1.469 94 Y CB 0.287 38.748 38.460 0.002 0.000 1.242 94 Y HN 0.088 nan 8.280 nan 0.000 0.540 95 N N 4.011 122.392 118.700 -0.531 0.000 2.476 95 N HA 0.042 4.785 4.740 0.005 0.000 0.257 95 N C 0.203 175.184 175.510 -0.881 0.000 0.970 95 N CA 0.153 52.854 53.050 -0.581 0.000 0.938 95 N CB 1.565 39.886 38.487 -0.278 0.000 1.144 95 N HN 0.821 nan 8.380 nan 0.000 0.500 96 S N 2.790 117.950 115.700 -0.899 0.000 2.481 96 S HA -0.033 4.439 4.470 0.005 0.000 0.231 96 S C 1.105 175.521 174.600 -0.306 0.000 0.996 96 S CA 0.589 58.427 58.200 -0.603 0.000 0.942 96 S CB -0.187 62.850 63.200 -0.271 0.000 0.768 96 S HN 0.649 nan 8.310 nan 0.000 0.520 97 N N 1.522 120.049 118.700 -0.288 0.000 2.173 97 N HA -0.043 4.699 4.740 0.005 0.000 0.184 97 N C 1.792 177.137 175.510 -0.276 0.000 1.025 97 N CA 1.586 54.500 53.050 -0.228 0.000 0.852 97 N CB -0.219 38.162 38.487 -0.178 0.000 0.998 97 N HN 0.698 nan 8.380 nan 0.000 0.427 98 T N -1.401 112.984 114.554 -0.281 0.000 3.065 98 T HA 0.238 4.590 4.350 0.005 0.000 0.252 98 T C 0.968 175.450 174.700 -0.364 0.000 1.099 98 T CA -0.073 61.846 62.100 -0.303 0.000 1.063 98 T CB -0.040 68.708 68.868 -0.199 0.000 0.948 98 T HN 0.182 nan 8.240 nan 0.000 0.506 99 L N -0.298 120.747 121.223 -0.296 0.000 4.696 99 L HA -0.177 4.166 4.340 0.005 0.000 0.425 99 L C 0.177 177.063 176.870 0.026 0.000 1.115 99 L CA 0.182 54.948 54.840 -0.124 0.000 0.996 99 L CB -2.384 39.508 42.059 -0.278 0.000 2.077 99 L HN 0.380 nan 8.230 nan 0.000 0.792 100 N N 2.234 120.911 118.700 -0.039 0.000 2.458 100 N HA 0.082 4.825 4.740 0.005 0.000 0.258 100 N C 0.685 176.247 175.510 0.087 0.000 1.219 100 N CA 0.765 53.834 53.050 0.031 0.000 0.902 100 N CB 0.240 38.720 38.487 -0.012 0.000 1.076 100 N HN 0.246 nan 8.380 nan 0.000 0.455 101 N N 1.098 119.844 118.700 0.076 0.000 2.756 101 N HA -0.217 4.526 4.740 0.005 0.000 0.248 101 N C -1.297 174.186 175.510 -0.045 0.000 1.062 101 N CA 0.389 53.391 53.050 -0.080 0.000 0.696 101 N CB -1.095 37.262 38.487 -0.217 0.000 0.946 101 N HN 0.641 nan 8.380 nan 0.000 0.548 102 D N 1.343 121.754 120.400 0.018 0.000 2.608 102 D HA 0.410 5.052 4.640 0.005 0.000 0.224 102 D C 0.021 176.216 176.300 -0.176 0.000 1.123 102 D CA 0.083 54.082 54.000 -0.003 0.000 1.030 102 D CB -0.225 40.689 40.800 0.190 0.000 1.093 102 D HN 0.513 nan 8.370 nan 0.000 0.497 103 I N 1.733 122.124 120.570 -0.299 0.000 2.752 103 I HA 0.427 4.599 4.170 0.005 0.000 0.295 103 I C -1.828 174.242 176.117 -0.078 0.000 1.219 103 I CA -0.845 60.317 61.300 -0.231 0.000 1.030 103 I CB 1.783 39.512 38.000 -0.451 0.000 1.259 103 I HN 0.104 nan 8.210 nan 0.000 0.423 104 M N 7.723 127.374 119.600 0.085 0.000 2.421 104 M HA 0.505 4.987 4.480 0.005 0.000 0.287 104 M C -2.249 174.212 176.300 0.268 0.000 1.183 104 M CA -0.611 54.817 55.300 0.213 0.000 0.916 104 M CB 2.215 34.877 32.600 0.102 0.000 1.701 104 M HN 0.523 nan 8.290 nan 0.000 0.470 105 L N 4.902 126.323 121.223 0.330 0.000 2.322 105 L HA 0.630 4.973 4.340 0.005 0.000 0.279 105 L C -0.999 176.074 176.870 0.338 0.000 1.036 105 L CA -0.650 54.379 54.840 0.313 0.000 0.807 105 L CB 1.888 44.073 42.059 0.211 0.000 1.226 105 L HN 0.654 nan 8.230 nan 0.000 0.433 106 I N 3.040 123.787 120.570 0.295 0.000 2.466 106 I HA 0.333 4.505 4.170 0.005 0.000 0.289 106 I C -0.345 175.696 176.117 -0.126 0.000 1.026 106 I CA -0.580 60.782 61.300 0.104 0.000 1.078 106 I CB 1.973 40.011 38.000 0.064 0.000 1.249 106 I HN 0.490 nan 8.210 nan 0.000 0.429 107 K N 6.820 126.926 120.400 -0.490 0.000 2.156 107 K HA 0.577 4.899 4.320 0.005 0.000 0.271 107 K C -0.877 175.430 176.600 -0.489 0.000 0.995 107 K CA -0.607 55.085 56.287 -0.991 0.000 0.890 107 K CB 1.094 32.711 32.500 -1.472 0.000 1.073 107 K HN 0.548 nan 8.250 nan 0.000 0.454 108 L N 4.694 125.663 121.223 -0.424 0.000 2.397 108 L HA 0.153 4.496 4.340 0.005 0.000 0.271 108 L C 1.392 178.137 176.870 -0.207 0.000 1.148 108 L CA -0.191 54.511 54.840 -0.230 0.000 0.825 108 L CB 0.777 42.745 42.059 -0.152 0.000 1.117 108 L HN 0.716 nan 8.230 nan 0.000 0.456 109 K N 0.829 121.150 120.400 -0.132 0.000 2.147 109 K HA -0.079 4.244 4.320 0.005 0.000 0.205 109 K C 0.498 177.050 176.600 -0.081 0.000 1.049 109 K CA 1.072 57.300 56.287 -0.099 0.000 0.936 109 K CB 0.076 32.537 32.500 -0.064 0.000 0.722 109 K HN 0.776 nan 8.250 nan 0.000 0.446 110 S N -0.926 114.732 115.700 -0.071 0.000 2.569 110 S HA 0.643 5.115 4.470 0.005 0.000 0.280 110 S C -0.744 173.827 174.600 -0.048 0.000 1.111 110 S CA -1.211 56.959 58.200 -0.050 0.000 0.887 110 S CB 2.066 65.249 63.200 -0.029 0.000 1.095 110 S HN 0.115 nan 8.310 nan 0.000 0.476 111 A N 1.436 124.238 122.820 -0.031 0.000 2.477 111 A HA 0.660 4.983 4.320 0.005 0.000 0.246 111 A C 0.823 178.404 177.584 -0.004 0.000 1.078 111 A CA -0.031 51.997 52.037 -0.015 0.000 0.770 111 A CB -0.642 18.360 19.000 0.003 0.000 1.011 111 A HN 1.666 nan 8.150 nan 0.000 0.494 112 A N 2.490 125.314 122.820 0.006 0.000 2.425 112 A HA 0.490 4.813 4.320 0.005 0.000 0.242 112 A C 0.715 178.309 177.584 0.018 0.000 1.077 112 A CA -0.051 51.995 52.037 0.016 0.000 0.781 112 A CB -0.024 18.994 19.000 0.031 0.000 1.020 112 A HN 0.950 nan 8.150 nan 0.000 0.494 113 S N 1.304 117.012 115.700 0.014 0.000 2.416 113 S HA 0.370 4.843 4.470 0.005 0.000 0.287 113 S C -0.094 174.518 174.600 0.021 0.000 1.139 113 S CA -0.226 57.981 58.200 0.013 0.000 1.058 113 S CB -0.225 62.976 63.200 0.003 0.000 0.967 113 S HN 0.468 nan 8.310 nan 0.000 0.495 114 L N 4.750 125.989 121.223 0.026 0.000 2.349 114 L HA 0.444 4.787 4.340 0.005 0.000 0.275 114 L C 0.383 177.269 176.870 0.028 0.000 1.115 114 L CA -0.425 54.435 54.840 0.034 0.000 0.820 114 L CB 0.269 42.352 42.059 0.041 0.000 1.135 114 L HN 0.707 nan 8.230 nan 0.000 0.445 115 N N -0.889 117.829 118.700 0.030 0.000 3.439 115 N HA 0.165 4.907 4.740 0.005 0.000 0.313 115 N C 0.307 175.835 175.510 0.030 0.000 1.598 115 N CA -0.254 52.811 53.050 0.025 0.000 0.830 115 N CB 0.471 38.968 38.487 0.017 0.000 1.849 115 N HN 0.306 nan 8.380 nan 0.000 0.598 116 S N -0.941 114.774 115.700 0.025 0.000 2.447 116 S HA -0.050 4.422 4.470 0.005 0.000 0.233 116 S C 1.164 175.781 174.600 0.028 0.000 1.006 116 S CA 0.652 58.868 58.200 0.028 0.000 0.957 116 S CB -0.404 62.809 63.200 0.022 0.000 0.773 116 S HN 0.554 nan 8.310 nan 0.000 0.507 117 R N -0.048 120.466 120.500 0.024 0.000 2.282 117 R HA 0.346 4.688 4.340 0.005 0.000 0.195 117 R C -0.662 175.654 176.300 0.026 0.000 0.909 117 R CA 0.172 56.284 56.100 0.020 0.000 1.039 117 R CB 0.705 31.015 30.300 0.016 0.000 1.015 117 R HN 0.267 nan 8.270 nan 0.000 0.513 118 V N 1.289 121.225 119.914 0.037 0.000 2.380 118 V HA 0.628 4.751 4.120 0.005 0.000 0.286 118 V C -0.779 175.354 176.094 0.065 0.000 1.015 118 V CA -0.765 61.565 62.300 0.051 0.000 0.834 118 V CB 1.337 33.188 31.823 0.046 0.000 1.009 118 V HN 0.185 nan 8.190 nan 0.000 0.428 119 A N 3.387 126.262 122.820 0.092 0.000 2.549 119 A HA 0.887 5.210 4.320 0.005 0.000 0.297 119 A C -0.074 177.603 177.584 0.155 0.000 1.061 119 A CA -0.427 51.676 52.037 0.109 0.000 0.690 119 A CB 1.953 21.019 19.000 0.110 0.000 1.287 119 A HN 0.931 nan 8.150 nan 0.000 0.402 120 S N 0.643 116.418 115.700 0.123 0.000 2.592 120 S HA 0.610 5.083 4.470 0.005 0.000 0.271 120 S C -0.097 174.559 174.600 0.095 0.000 1.326 120 S CA -0.251 58.022 58.200 0.121 0.000 1.024 120 S CB 0.824 64.076 63.200 0.086 0.000 0.921 120 S HN 1.152 nan 8.310 nan 0.000 0.527 121 I N 1.498 122.085 120.570 0.029 0.000 2.412 121 I HA 0.409 4.582 4.170 0.005 0.000 0.296 121 I C 0.001 176.068 176.117 -0.083 0.000 0.987 121 I CA -0.086 61.134 61.300 -0.133 0.000 1.180 121 I CB 1.714 39.405 38.000 -0.516 0.000 1.340 121 I HN 0.799 nan 8.210 nan 0.000 0.455 122 S N 6.674 122.326 115.700 -0.079 0.000 2.572 122 S HA 0.394 4.867 4.470 0.005 0.000 0.279 122 S C -0.008 174.563 174.600 -0.049 0.000 1.341 122 S CA -0.515 57.657 58.200 -0.047 0.000 1.043 122 S CB 0.276 63.454 63.200 -0.038 0.000 0.887 122 S HN 0.468 nan 8.310 nan 0.000 0.516 123 L N 3.681 124.891 121.223 -0.022 0.000 2.452 123 L HA 0.296 4.638 4.340 0.005 0.000 0.267 123 L C -1.917 174.948 176.870 -0.007 0.000 1.188 123 L CA -1.902 52.935 54.840 -0.005 0.000 0.821 123 L CB -0.120 41.945 42.059 0.010 0.000 1.102 123 L HN 0.375 nan 8.230 nan 0.000 0.470 124 P HA 0.078 nan 4.420 nan 0.000 0.272 124 P C -0.381 176.917 177.300 -0.003 0.000 1.223 124 P CA -0.337 62.759 63.100 -0.006 0.000 0.784 124 P CB 0.792 32.492 31.700 0.000 0.000 0.923 128 c N 2.975 121.549 118.600 -0.043 0.000 2.653 128 c HA 0.706 5.279 4.570 0.005 0.000 0.421 128 c C 1.619 175.648 174.090 -0.102 0.000 1.334 128 c CA 0.349 56.638 56.329 -0.067 0.000 1.885 128 c CB -0.839 41.636 42.510 -0.059 0.000 2.645 128 c HN 1.119 nan 8.230 nan 0.000 0.601 129 A N 4.192 126.917 122.820 -0.158 0.000 2.386 129 A HA 0.531 4.854 4.320 0.005 0.000 0.248 129 A C 0.528 177.989 177.584 -0.204 0.000 1.082 129 A CA 0.025 51.950 52.037 -0.186 0.000 0.789 129 A CB 0.258 19.113 19.000 -0.241 0.000 1.025 129 A HN 0.895 nan 8.150 nan 0.000 0.490 133 G N 0.711 109.470 108.800 -0.069 0.000 2.254 133 G HA2 -0.079 3.883 3.960 0.005 0.000 0.225 133 G HA3 -0.079 3.883 3.960 0.005 0.000 0.225 133 G C 0.532 175.395 174.900 -0.062 0.000 1.003 133 G CA 0.489 45.554 45.100 -0.058 0.000 0.622 133 G HN 1.673 nan 8.290 nan 0.000 0.507 134 T N 2.218 116.723 114.554 -0.081 0.000 2.888 134 T HA 0.414 4.766 4.350 0.005 0.000 0.301 134 T C 0.336 174.992 174.700 -0.073 0.000 1.001 134 T CA 0.362 62.415 62.100 -0.078 0.000 1.147 134 T CB 1.489 70.296 68.868 -0.102 0.000 0.931 134 T HN 0.459 nan 8.240 nan 0.000 0.541 135 Q N 1.674 121.446 119.800 -0.047 0.000 2.288 135 Q HA 0.358 4.701 4.340 0.005 0.000 0.254 135 Q C -1.017 174.966 176.000 -0.028 0.000 0.932 135 Q CA -0.417 55.369 55.803 -0.028 0.000 0.902 135 Q CB 0.406 29.144 28.738 -0.001 0.000 1.203 135 Q HN 0.771 nan 8.270 nan 0.000 0.415 136 c N 2.921 121.508 118.600 -0.022 0.000 2.971 136 c HA 0.611 5.184 4.570 0.005 0.000 0.310 136 c C -0.909 173.190 174.090 0.016 0.000 1.285 136 c CA -0.982 55.337 56.329 -0.018 0.000 1.593 136 c CB 1.253 43.734 42.510 -0.049 0.000 2.076 136 c HN 0.846 nan 8.230 nan 0.000 0.472 137 L N 2.198 123.439 121.223 0.030 0.000 2.305 137 L HA 0.723 5.066 4.340 0.005 0.000 0.284 137 L C -0.828 176.057 176.870 0.026 0.000 1.013 137 L CA 0.011 54.883 54.840 0.054 0.000 0.819 137 L CB 0.389 42.503 42.059 0.092 0.000 1.227 137 L HN 0.577 nan 8.230 nan 0.000 0.417 138 I N 4.189 124.757 120.570 -0.003 0.000 2.441 138 I HA 0.658 4.831 4.170 0.005 0.000 0.295 138 I C -0.321 175.760 176.117 -0.060 0.000 0.994 138 I CA -0.343 60.945 61.300 -0.021 0.000 1.144 138 I CB 1.992 39.977 38.000 -0.026 0.000 1.314 138 I HN 0.734 nan 8.210 nan 0.000 0.445 139 S N 3.137 118.795 115.700 -0.070 0.000 2.579 139 S HA 0.999 5.472 4.470 0.005 0.000 0.272 139 S C -0.576 173.904 174.600 -0.200 0.000 1.141 139 S CA -0.717 57.367 58.200 -0.193 0.000 0.843 139 S CB 2.413 65.459 63.200 -0.257 0.000 1.122 139 S HN 1.149 nan 8.310 nan 0.000 0.468 140 G N -0.237 108.352 108.800 -0.352 0.000 2.316 140 G HA2 0.396 4.358 3.960 0.005 0.000 0.296 140 G HA3 0.396 4.358 3.960 0.005 0.000 0.296 140 G C -1.472 173.195 174.900 -0.388 0.000 1.399 140 G CA -0.786 44.133 45.100 -0.300 0.000 0.833 140 G HN 0.641 nan 8.290 nan 0.000 0.565 141 W N 1.210 122.450 121.300 -0.100 0.000 3.067 141 W HA 0.403 5.068 4.660 0.008 0.000 0.417 141 W C 1.015 177.486 176.519 -0.080 0.000 1.029 141 W CA -0.097 57.140 57.345 -0.179 0.000 1.992 141 W CB 0.904 30.076 29.460 -0.480 0.000 1.122 141 W HN 0.804 nan 8.180 nan 0.000 0.681 142 G N 1.093 109.949 108.800 0.094 0.000 2.621 142 G HA2 -0.041 3.922 3.960 0.005 0.000 0.271 142 G HA3 -0.041 3.922 3.960 0.005 0.000 0.271 142 G C 0.017 174.641 174.900 -0.460 0.000 1.236 142 G CA -0.443 44.618 45.100 -0.065 0.000 0.958 142 G HN -0.056 nan 8.290 nan 0.000 0.512 143 N N -0.735 117.507 118.700 -0.763 0.000 2.356 143 N HA -0.019 4.724 4.740 0.005 0.000 0.252 143 N C 1.457 176.799 175.510 -0.279 0.000 1.241 143 N CA 0.818 53.463 53.050 -0.676 0.000 0.861 143 N CB 0.891 39.139 38.487 -0.398 0.000 1.075 143 N HN 0.473 nan 8.380 nan 0.000 0.461 144 T N -0.781 113.656 114.554 -0.195 0.000 3.105 144 T HA 0.257 4.610 4.350 0.005 0.000 0.253 144 T C 0.150 174.819 174.700 -0.053 0.000 1.047 144 T CA -0.034 62.008 62.100 -0.097 0.000 0.944 144 T CB 0.192 69.020 68.868 -0.067 0.000 1.016 144 T HN 0.153 nan 8.240 nan 0.000 0.544 145 K N 1.785 122.156 120.400 -0.049 0.000 2.259 145 K HA 0.503 4.826 4.320 0.005 0.000 0.252 145 K C 1.026 177.623 176.600 -0.005 0.000 0.936 145 K CA -0.407 55.871 56.287 -0.015 0.000 0.810 145 K CB 1.995 34.496 32.500 0.001 0.000 1.143 145 K HN 0.194 nan 8.250 nan 0.000 0.427 146 S N -0.170 115.533 115.700 0.006 0.000 2.414 146 S HA 0.038 4.511 4.470 0.005 0.000 0.227 146 S C 0.587 175.200 174.600 0.022 0.000 1.022 146 S CA 0.216 58.425 58.200 0.016 0.000 0.958 146 S CB 0.184 63.395 63.200 0.018 0.000 0.797 146 S HN 0.332 nan 8.310 nan 0.000 0.493 147 S N 1.293 117.005 115.700 0.020 0.000 2.530 147 S HA 0.710 5.182 4.470 0.005 0.000 0.322 147 S C 0.405 175.021 174.600 0.027 0.000 1.085 147 S CA -0.178 58.036 58.200 0.024 0.000 1.096 147 S CB 0.898 64.110 63.200 0.020 0.000 0.988 147 S HN 1.032 nan 8.310 nan 0.000 0.466 148 G N 2.842 111.662 108.800 0.034 0.000 2.615 148 G HA2 -0.109 3.853 3.960 0.005 0.000 0.218 148 G HA3 -0.109 3.853 3.960 0.005 0.000 0.218 148 G C -0.704 174.229 174.900 0.054 0.000 1.339 148 G CA -0.550 44.575 45.100 0.043 0.000 0.884 148 G HN 0.797 nan 8.290 nan 0.000 0.559 149 T N -0.039 114.557 114.554 0.070 0.000 2.971 149 T HA 0.681 5.034 4.350 0.005 0.000 0.304 149 T C -0.693 174.078 174.700 0.118 0.000 1.038 149 T CA 0.413 62.579 62.100 0.110 0.000 1.007 149 T CB 1.670 70.646 68.868 0.181 0.000 1.055 149 T HN 1.531 nan 8.240 nan 0.000 0.451 150 S N 2.490 118.247 115.700 0.095 0.000 2.668 150 S HA 0.585 5.058 4.470 0.005 0.000 0.277 150 S C -1.785 172.862 174.600 0.078 0.000 1.170 150 S CA -0.591 57.678 58.200 0.115 0.000 0.994 150 S CB 0.562 63.795 63.200 0.055 0.000 1.051 150 S HN 0.595 nan 8.310 nan 0.000 0.484 151 Y N 4.995 125.326 120.300 0.052 0.000 2.328 151 Y HA 0.480 5.034 4.550 0.006 0.000 0.337 151 Y C -1.699 174.239 175.900 0.063 0.000 1.008 151 Y CA -1.599 56.541 58.100 0.067 0.000 1.129 151 Y CB 1.451 39.957 38.460 0.077 0.000 1.185 151 Y HN 0.512 nan 8.280 nan 0.000 0.476 152 P HA 0.110 nan 4.420 nan 0.000 0.279 152 P C -0.621 176.795 177.300 0.193 0.000 1.252 152 P CA -0.373 62.804 63.100 0.127 0.000 0.811 152 P CB 1.771 33.509 31.700 0.063 0.000 1.035 153 D N -0.268 120.226 120.400 0.158 0.000 2.216 153 D HA -0.025 4.618 4.640 0.005 0.000 0.208 153 D C 0.875 177.336 176.300 0.269 0.000 0.960 153 D CA 0.387 54.481 54.000 0.157 0.000 0.861 153 D CB -0.702 40.154 40.800 0.094 0.000 0.985 153 D HN 0.212 nan 8.370 nan 0.000 0.493 154 V N -1.348 118.706 119.914 0.233 0.000 2.973 154 V HA 0.446 4.569 4.120 0.005 0.000 0.314 154 V C 0.071 176.204 176.094 0.065 0.000 1.066 154 V CA -1.518 60.921 62.300 0.232 0.000 1.021 154 V CB 1.339 33.220 31.823 0.097 0.000 1.076 154 V HN 0.132 nan 8.190 nan 0.000 0.462 155 L N 3.012 124.142 121.223 -0.155 0.000 2.410 155 L HA 0.419 4.761 4.340 0.005 0.000 0.273 155 L C 0.202 176.794 176.870 -0.464 0.000 1.152 155 L CA 0.572 54.973 54.840 -0.731 0.000 0.855 155 L CB -0.005 41.574 42.059 -0.801 0.000 1.129 155 L HN 0.743 nan 8.230 nan 0.000 0.463 156 K N 3.981 124.083 120.400 -0.497 0.000 2.156 156 K HA 0.541 4.864 4.320 0.005 0.000 0.250 156 K C -1.126 175.201 176.600 -0.454 0.000 0.955 156 K CA -0.445 55.610 56.287 -0.387 0.000 0.855 156 K CB 1.730 34.074 32.500 -0.261 0.000 1.101 156 K HN 0.602 nan 8.250 nan 0.000 0.434 157 c N 1.670 119.908 118.600 -0.603 0.000 2.802 157 c HA 0.673 5.246 4.570 0.005 0.000 0.307 157 c C -1.115 172.636 174.090 -0.566 0.000 1.222 157 c CA -0.816 55.097 56.329 -0.692 0.000 1.580 157 c CB 1.381 43.224 42.510 -1.112 0.000 2.119 157 c HN 0.763 nan 8.230 nan 0.000 0.479 158 L N 2.800 123.907 121.223 -0.192 0.000 2.505 158 L HA 0.511 4.854 4.340 0.005 0.000 0.266 158 L C -0.934 176.031 176.870 0.158 0.000 0.954 158 L CA -0.149 54.732 54.840 0.068 0.000 0.852 158 L CB 1.115 43.215 42.059 0.067 0.000 1.282 158 L HN 0.619 nan 8.230 nan 0.000 0.403 159 K N 4.080 124.642 120.400 0.269 0.000 2.234 159 K HA 0.850 5.173 4.320 0.005 0.000 0.282 159 K C -0.826 175.914 176.600 0.234 0.000 1.039 159 K CA -0.278 56.131 56.287 0.203 0.000 0.928 159 K CB 1.503 34.113 32.500 0.184 0.000 1.039 159 K HN 0.722 nan 8.250 nan 0.000 0.470 160 A N 4.279 127.173 122.820 0.124 0.000 2.547 160 A HA 0.546 4.869 4.320 0.005 0.000 0.297 160 A C -2.817 174.706 177.584 -0.102 0.000 1.056 160 A CA -1.478 50.569 52.037 0.017 0.000 0.688 160 A CB 1.489 20.500 19.000 0.018 0.000 1.282 160 A HN 0.437 nan 8.150 nan 0.000 0.400 161 P HA 0.474 nan 4.420 nan 0.000 0.286 161 P C -0.456 176.768 177.300 -0.126 0.000 1.261 161 P CA -0.264 62.741 63.100 -0.157 0.000 0.821 161 P CB 0.796 32.394 31.700 -0.170 0.000 1.013 162 I N 2.325 122.843 120.570 -0.086 0.000 2.648 162 I HA 0.043 4.215 4.170 0.005 0.000 0.284 162 I C 0.927 177.027 176.117 -0.029 0.000 1.153 162 I CA -0.024 61.254 61.300 -0.038 0.000 1.426 162 I CB -0.025 37.869 38.000 -0.177 0.000 1.381 162 I HN 0.125 nan 8.210 nan 0.000 0.571 163 L N 5.232 126.477 121.223 0.037 0.000 2.399 163 L HA 0.318 4.660 4.340 0.005 0.000 0.265 163 L C 0.706 177.597 176.870 0.035 0.000 1.089 163 L CA -0.664 54.188 54.840 0.020 0.000 0.802 163 L CB 1.311 43.390 42.059 0.033 0.000 1.180 163 L HN 0.685 nan 8.230 nan 0.000 0.454 164 S N -1.131 114.580 115.700 0.018 0.000 2.573 164 S HA -0.061 4.411 4.470 0.005 0.000 0.277 164 S C 0.599 175.227 174.600 0.047 0.000 1.346 164 S CA -0.381 57.832 58.200 0.021 0.000 1.034 164 S CB 1.027 64.235 63.200 0.012 0.000 0.879 164 S HN 0.751 nan 8.310 nan 0.000 0.528 165 D N 1.718 122.147 120.400 0.048 0.000 2.149 165 D HA -0.155 4.488 4.640 0.005 0.000 0.198 165 D C 2.022 178.358 176.300 0.059 0.000 0.990 165 D CA 1.861 55.901 54.000 0.066 0.000 0.839 165 D CB -0.335 40.499 40.800 0.055 0.000 0.948 165 D HN 0.574 nan 8.370 nan 0.000 0.460 166 S N -1.213 114.512 115.700 0.042 0.000 2.359 166 S HA -0.153 4.320 4.470 0.005 0.000 0.224 166 S C 2.117 176.739 174.600 0.037 0.000 1.035 166 S CA 1.763 59.984 58.200 0.036 0.000 1.018 166 S CB -0.453 62.761 63.200 0.024 0.000 0.876 166 S HN 0.255 nan 8.310 nan 0.000 0.448 167 S N -0.024 115.696 115.700 0.034 0.000 2.368 167 S HA -0.122 4.350 4.470 0.005 0.000 0.224 167 S C 2.119 176.744 174.600 0.042 0.000 1.029 167 S CA 1.062 59.279 58.200 0.027 0.000 0.988 167 S CB -0.798 62.414 63.200 0.020 0.000 0.838 167 S HN 0.766 nan 8.310 nan 0.000 0.462 168 c N 2.030 120.673 118.600 0.072 0.000 2.436 168 c HA -0.061 4.512 4.570 0.005 0.000 0.277 168 c C 2.504 176.683 174.090 0.149 0.000 1.241 168 c CA 1.073 57.473 56.329 0.118 0.000 1.721 168 c CB -1.067 41.517 42.510 0.123 0.000 2.043 168 c HN 0.539 nan 8.230 nan 0.000 0.472 169 K N 0.461 120.930 120.400 0.116 0.000 2.097 169 K HA -0.093 4.230 4.320 0.005 0.000 0.206 169 K C 2.237 178.894 176.600 0.094 0.000 1.049 169 K CA 1.774 58.133 56.287 0.120 0.000 0.933 169 K CB -0.222 32.331 32.500 0.089 0.000 0.717 169 K HN 0.432 nan 8.250 nan 0.000 0.442 170 S N 0.714 116.446 115.700 0.054 0.000 2.399 170 S HA -0.127 4.346 4.470 0.005 0.000 0.231 170 S C 2.041 176.631 174.600 -0.017 0.000 1.022 170 S CA 1.186 59.399 58.200 0.021 0.000 0.983 170 S CB -0.143 63.062 63.200 0.008 0.000 0.803 170 S HN 0.436 nan 8.310 nan 0.000 0.480 171 A N -0.145 122.646 122.820 -0.049 0.000 1.968 171 A HA 0.088 4.411 4.320 0.005 0.000 0.217 171 A C 0.452 177.808 177.584 -0.381 0.000 1.169 171 A CA 0.818 52.711 52.037 -0.239 0.000 0.638 171 A CB -0.236 18.583 19.000 -0.301 0.000 0.812 171 A HN 0.556 nan 8.150 nan 0.000 0.446 172 Y N -0.439 119.893 120.300 0.053 0.000 2.584 172 Y HA 0.318 4.869 4.550 0.002 0.000 0.358 172 Y C -2.696 173.267 175.900 0.106 0.000 1.028 172 Y CA -2.688 55.477 58.100 0.108 0.000 1.148 172 Y CB 0.695 39.260 38.460 0.174 0.000 1.126 172 Y HN 0.094 nan 8.280 nan 0.000 0.658 173 P HA 0.020 nan 4.420 nan 0.000 0.262 173 P C 1.002 178.378 177.300 0.127 0.000 1.182 173 P CA 1.572 64.744 63.100 0.119 0.000 0.761 173 P CB 0.699 32.443 31.700 0.073 0.000 0.795 174 G N 3.056 111.918 108.800 0.103 0.000 2.155 174 G HA2 -0.315 3.647 3.960 0.005 0.000 0.257 174 G HA3 -0.315 3.647 3.960 0.005 0.000 0.257 174 G C 0.636 175.585 174.900 0.081 0.000 0.983 174 G CA 0.391 45.537 45.100 0.076 0.000 0.676 174 G HN 0.583 nan 8.290 nan 0.000 0.528 175 Q N -1.083 118.803 119.800 0.143 0.000 2.245 175 Q HA 0.359 4.702 4.340 0.005 0.000 0.250 175 Q C 0.650 176.779 176.000 0.214 0.000 0.830 175 Q CA -0.160 55.734 55.803 0.151 0.000 0.950 175 Q CB 1.123 30.005 28.738 0.241 0.000 1.124 175 Q HN 0.486 nan 8.270 nan 0.000 0.502 176 I N 2.819 123.513 120.570 0.208 0.000 2.304 176 I HA 0.160 4.332 4.170 0.005 0.000 0.291 176 I C 0.794 176.989 176.117 0.131 0.000 1.018 176 I CA 0.077 61.491 61.300 0.191 0.000 1.260 176 I CB 0.533 38.632 38.000 0.165 0.000 1.390 176 I HN 0.088 nan 8.210 nan 0.000 0.475 177 T N 1.599 116.229 114.554 0.126 0.000 2.897 177 T HA 0.220 4.573 4.350 0.005 0.000 0.278 177 T C 1.280 176.035 174.700 0.092 0.000 0.981 177 T CA -0.178 61.975 62.100 0.089 0.000 0.973 177 T CB 1.190 70.102 68.868 0.074 0.000 1.092 177 T HN 0.577 nan 8.240 nan 0.000 0.543 178 S N 0.185 115.924 115.700 0.066 0.000 2.547 178 S HA -0.060 4.413 4.470 0.005 0.000 0.235 178 S C 0.992 175.636 174.600 0.074 0.000 0.980 178 S CA 0.231 58.467 58.200 0.059 0.000 0.941 178 S CB -0.657 62.558 63.200 0.025 0.000 0.763 178 S HN 0.706 nan 8.310 nan 0.000 0.532 179 N N 0.866 119.625 118.700 0.098 0.000 2.251 179 N HA 0.369 5.111 4.740 0.005 0.000 0.217 179 N C -0.470 175.164 175.510 0.207 0.000 1.124 179 N CA 0.239 53.380 53.050 0.152 0.000 0.843 179 N CB 0.310 38.901 38.487 0.173 0.000 1.024 179 N HN 0.533 nan 8.380 nan 0.000 0.501 180 M N 0.322 120.030 119.600 0.180 0.000 2.501 180 M HA 0.459 4.942 4.480 0.005 0.000 0.293 180 M C -1.243 175.176 176.300 0.198 0.000 1.192 180 M CA -1.027 54.351 55.300 0.130 0.000 0.886 180 M CB 2.541 35.205 32.600 0.107 0.000 1.710 180 M HN -0.053 nan 8.290 nan 0.000 0.457 181 F N -0.891 119.105 119.950 0.077 0.000 2.613 181 F HA 0.856 5.383 4.527 0.000 0.000 0.314 181 F C -1.337 174.508 175.800 0.075 0.000 1.075 181 F CA -1.224 56.814 58.000 0.064 0.000 0.945 181 F CB 0.843 39.880 39.000 0.062 0.000 1.310 181 F HN 0.481 nan 8.300 nan 0.000 0.467 182 c N 2.173 120.927 118.600 0.257 0.000 2.370 182 c HA 0.902 5.475 4.570 0.005 0.000 0.354 182 c C 0.108 174.400 174.090 0.337 0.000 1.218 182 c CA -0.091 56.344 56.329 0.176 0.000 2.154 182 c CB 0.410 42.990 42.510 0.117 0.000 2.391 182 c HN 1.019 nan 8.230 nan 0.000 0.540 183 A N 2.628 125.637 122.820 0.315 0.000 2.499 183 A HA 0.639 4.961 4.320 0.005 0.000 0.280 183 A C -1.475 176.175 177.584 0.109 0.000 1.135 183 A CA -0.344 51.797 52.037 0.175 0.000 0.744 183 A CB 0.304 19.353 19.000 0.083 0.000 1.213 183 A HN 0.798 nan 8.150 nan 0.000 0.434 184 Y N 2.909 123.243 120.300 0.056 0.000 2.367 184 Y HA 0.319 4.871 4.550 0.004 0.000 0.342 184 Y C 1.283 177.198 175.900 0.025 0.000 0.979 184 Y CA -0.479 57.642 58.100 0.037 0.000 1.161 184 Y CB 1.330 39.809 38.460 0.032 0.000 1.155 184 Y HN 0.658 nan 8.280 nan 0.000 0.503 185 L N 2.280 123.576 121.223 0.121 0.000 2.191 185 L HA -0.179 4.164 4.340 0.005 0.000 0.212 185 L C 2.274 179.185 176.870 0.069 0.000 1.103 185 L CA 1.106 55.986 54.840 0.066 0.000 0.769 185 L CB -0.159 41.919 42.059 0.031 0.000 0.908 185 L HN 0.735 nan 8.230 nan 0.000 0.438 186 E N 1.228 121.488 120.200 0.100 0.000 2.338 186 E HA -0.051 4.302 4.350 0.005 0.000 0.197 186 E C 0.889 177.521 176.600 0.053 0.000 1.007 186 E CA 0.811 57.250 56.400 0.065 0.000 0.849 186 E CB -0.208 29.527 29.700 0.058 0.000 0.774 186 E HN 0.323 nan 8.360 nan 0.000 0.506 187 G N 1.728 110.577 108.800 0.082 0.000 3.445 187 G HA2 -0.215 3.748 3.960 0.005 0.000 0.680 187 G HA3 -0.215 3.748 3.960 0.005 0.000 0.680 187 G C -0.758 174.166 174.900 0.039 0.000 0.972 187 G CA -0.063 45.075 45.100 0.064 0.000 0.798 187 G HN 0.244 nan 8.290 nan 0.000 0.461 188 K N 0.455 120.875 120.400 0.035 0.000 6.703 188 K HA 0.011 4.334 4.320 0.005 0.000 0.800 188 K C -0.631 176.073 176.600 0.173 0.000 2.378 188 K CA 1.269 57.595 56.287 0.065 0.000 1.724 188 K CB -0.285 32.187 32.500 -0.047 0.000 2.267 188 K HN 1.072 nan 8.250 nan 0.000 0.261 189 D N 0.191 120.668 120.400 0.128 0.000 2.694 189 D HA 0.285 4.928 4.640 0.005 0.000 0.260 189 D C -0.783 175.579 176.300 0.104 0.000 1.250 189 D CA 0.167 54.249 54.000 0.138 0.000 0.763 189 D CB 1.420 42.281 40.800 0.102 0.000 1.311 189 D HN 0.310 nan 8.370 nan 0.000 0.420 190 S N -0.252 115.527 115.700 0.131 0.000 2.634 190 S HA 0.736 5.209 4.470 0.005 0.000 0.261 190 S C 0.197 174.826 174.600 0.049 0.000 1.271 190 S CA -0.381 57.876 58.200 0.095 0.000 0.985 190 S CB 1.358 64.655 63.200 0.161 0.000 0.968 190 S HN 0.721 nan 8.310 nan 0.000 0.568 191 c N -0.526 118.099 118.600 0.042 0.000 3.272 191 c HA 0.465 5.037 4.570 0.005 0.000 0.363 191 c C -1.402 172.729 174.090 0.068 0.000 1.514 191 c CA -0.598 55.751 56.329 0.033 0.000 1.185 191 c CB 0.607 43.113 42.510 -0.007 0.000 1.716 191 c HN 1.055 nan 8.230 nan 0.000 0.440 192 Q N 0.915 120.765 119.800 0.085 0.000 2.304 192 Q HA 0.382 4.724 4.340 0.005 0.000 0.315 192 Q C 1.112 177.240 176.000 0.212 0.000 1.075 192 Q CA 1.981 57.883 55.803 0.166 0.000 0.988 192 Q CB 0.055 28.911 28.738 0.197 0.000 1.146 192 Q HN 1.584 nan 8.270 nan 0.000 0.383 193 G N 2.238 111.226 108.800 0.312 0.000 2.241 193 G HA2 -0.263 3.700 3.960 0.005 0.000 0.244 193 G HA3 -0.263 3.700 3.960 0.005 0.000 0.244 193 G C 0.460 175.597 174.900 0.395 0.000 0.998 193 G CA 0.194 45.561 45.100 0.444 0.000 0.621 193 G HN 0.666 nan 8.290 nan 0.000 0.519 194 D N 1.091 121.636 120.400 0.242 0.000 2.348 194 D HA 0.190 4.833 4.640 0.005 0.000 0.211 194 D C 1.346 177.753 176.300 0.178 0.000 0.998 194 D CA 0.706 54.824 54.000 0.196 0.000 0.873 194 D CB 0.100 40.971 40.800 0.119 0.000 0.925 194 D HN 0.381 nan 8.370 nan 0.000 0.524 195 S N -0.407 115.404 115.700 0.185 0.000 2.558 195 S HA 0.279 4.752 4.470 0.005 0.000 0.293 195 S C 1.590 176.215 174.600 0.042 0.000 1.292 195 S CA 0.793 59.083 58.200 0.150 0.000 1.063 195 S CB 0.931 64.264 63.200 0.223 0.000 0.831 195 S HN 0.473 nan 8.310 nan 0.000 0.499 196 G N 2.034 110.847 108.800 0.021 0.000 2.225 196 G HA2 -0.193 3.770 3.960 0.005 0.000 0.254 196 G HA3 -0.193 3.770 3.960 0.005 0.000 0.254 196 G C 0.428 175.368 174.900 0.067 0.000 0.988 196 G CA -0.016 45.082 45.100 -0.002 0.000 0.625 196 G HN 1.126 nan 8.290 nan 0.000 0.527 197 G N 0.672 109.536 108.800 0.106 0.000 2.616 197 G HA2 0.634 4.596 3.960 0.005 0.000 0.268 197 G HA3 0.634 4.596 3.960 0.005 0.000 0.268 197 G C -2.026 172.956 174.900 0.138 0.000 1.213 197 G CA -0.367 44.809 45.100 0.126 0.000 0.926 197 G HN 0.331 nan 8.290 nan 0.000 0.523 198 P HA 0.324 nan 4.420 nan 0.000 0.282 198 P C -0.812 176.548 177.300 0.100 0.000 1.249 198 P CA -0.387 62.806 63.100 0.155 0.000 0.806 198 P CB 1.846 33.723 31.700 0.294 0.000 0.984 199 V N 3.467 123.416 119.914 0.058 0.000 2.376 199 V HA 0.236 4.359 4.120 0.005 0.000 0.287 199 V C 0.203 176.304 176.094 0.012 0.000 1.015 199 V CA -0.652 61.641 62.300 -0.011 0.000 0.834 199 V CB 1.807 33.570 31.823 -0.101 0.000 1.001 199 V HN 0.269 nan 8.190 nan 0.000 0.428 200 V N 4.235 124.152 119.914 0.005 0.000 2.417 200 V HA 0.507 4.630 4.120 0.005 0.000 0.291 200 V C -0.295 175.783 176.094 -0.027 0.000 1.024 200 V CA -0.313 61.963 62.300 -0.040 0.000 0.861 200 V CB 1.768 33.544 31.823 -0.079 0.000 0.985 200 V HN 1.001 nan 8.190 nan 0.000 0.436 201 c N 2.585 121.156 118.600 -0.049 0.000 2.397 201 c HA 0.536 5.109 4.570 0.005 0.000 0.325 201 c C 0.875 174.936 174.090 -0.047 0.000 1.201 201 c CA -0.871 55.429 56.329 -0.048 0.000 1.377 201 c CB 0.515 42.978 42.510 -0.078 0.000 2.038 201 c HN 1.000 nan 8.230 nan 0.000 0.457 202 S N 1.291 116.972 115.700 -0.031 0.000 3.614 202 S HA -0.116 4.356 4.470 0.005 0.000 0.360 202 S C 1.241 175.823 174.600 -0.031 0.000 1.023 202 S CA 1.670 59.854 58.200 -0.026 0.000 1.114 202 S CB -1.485 61.696 63.200 -0.032 0.000 0.907 202 S HN 2.498 nan 8.310 nan 0.000 0.470 203 G N -0.716 108.064 108.800 -0.034 0.000 2.148 203 G HA2 -0.323 3.639 3.960 0.005 0.000 0.254 203 G HA3 -0.323 3.639 3.960 0.005 0.000 0.254 203 G C -0.017 174.829 174.900 -0.090 0.000 0.981 203 G CA 0.887 45.957 45.100 -0.050 0.000 0.670 203 G HN 0.594 nan 8.290 nan 0.000 0.528 210 Q N 2.256 122.079 119.800 0.038 0.000 2.378 210 Q HA 0.502 4.844 4.340 0.005 0.000 0.216 210 Q C 0.592 176.767 176.000 0.292 0.000 0.892 210 Q CA 0.782 56.638 55.803 0.088 0.000 0.931 210 Q CB 1.903 30.619 28.738 -0.036 0.000 1.086 210 Q HN 0.751 nan 8.270 nan 0.000 0.528 211 G N 0.251 109.221 108.800 0.283 0.000 2.672 211 G HA2 0.681 4.643 3.960 0.005 0.000 0.292 211 G HA3 0.681 4.643 3.960 0.005 0.000 0.292 211 G C -1.362 173.645 174.900 0.179 0.000 1.375 211 G CA -0.552 44.742 45.100 0.324 0.000 0.890 211 G HN 0.014 nan 8.290 nan 0.000 0.476 212 I N 0.580 121.254 120.570 0.173 0.000 2.498 212 I HA 0.256 4.428 4.170 0.005 0.000 0.290 212 I C -0.030 176.229 176.117 0.237 0.000 1.032 212 I CA -1.101 60.297 61.300 0.163 0.000 1.073 212 I CB 2.460 40.517 38.000 0.096 0.000 1.251 212 I HN 0.155 nan 8.210 nan 0.000 0.426 213 V N 4.998 125.069 119.914 0.263 0.000 2.475 213 V HA -0.036 4.086 4.120 0.005 0.000 0.292 213 V C 0.845 176.993 176.094 0.089 0.000 1.003 213 V CA 0.812 63.236 62.300 0.207 0.000 1.120 213 V CB 0.660 32.605 31.823 0.203 0.000 0.937 213 V HN 0.978 nan 8.190 nan 0.000 0.476 214 S N 5.148 120.799 115.700 -0.082 0.000 3.066 214 S HA 0.353 4.825 4.470 0.005 0.000 0.235 214 S C 0.003 174.709 174.600 0.176 0.000 0.995 214 S CA 0.085 58.363 58.200 0.130 0.000 0.835 214 S CB 0.531 63.802 63.200 0.118 0.000 0.814 214 S HN 0.886 nan 8.310 nan 0.000 0.594 215 W N -0.259 120.876 121.300 -0.276 0.000 2.895 215 W HA 0.607 5.275 4.660 0.013 0.000 0.377 215 W C -0.560 175.777 176.519 -0.303 0.000 1.191 215 W CA -0.442 56.745 57.345 -0.264 0.000 1.179 215 W CB 0.281 29.582 29.460 -0.266 0.000 1.469 215 W HN 0.629 nan 8.180 nan 0.000 0.577 216 G N 0.261 109.088 108.800 0.045 0.000 2.338 216 G HA2 0.394 4.357 3.960 0.005 0.000 0.295 216 G HA3 0.394 4.357 3.960 0.005 0.000 0.295 216 G C -1.878 173.156 174.900 0.223 0.000 1.461 216 G CA -0.228 44.824 45.100 -0.080 0.000 0.817 216 G HN 0.666 nan 8.290 nan 0.000 0.556 220 c N 0.863 119.496 118.600 0.056 0.000 3.319 220 c HA 0.797 5.370 4.570 0.005 0.000 0.200 220 c C -0.652 173.465 174.090 0.046 0.000 1.332 220 c CA -0.713 55.644 56.329 0.047 0.000 1.170 220 c CB -0.467 42.063 42.510 0.034 0.000 1.855 220 c HN 0.630 nan 8.230 nan 0.000 0.593 221 Q N 0.331 120.158 119.800 0.045 0.000 2.896 221 Q HA 0.144 4.486 4.340 0.005 0.000 0.241 221 Q C -1.095 174.918 176.000 0.022 0.000 0.999 221 Q CA -0.368 55.454 55.803 0.031 0.000 0.912 221 Q CB 1.008 29.764 28.738 0.031 0.000 2.012 221 Q HN 0.635 nan 8.270 nan 0.000 0.489 222 K N 1.892 122.299 120.400 0.013 0.000 2.484 222 K HA 0.015 4.337 4.320 0.005 0.000 0.280 222 K C 0.143 176.729 176.600 -0.022 0.000 1.013 222 K CA 0.547 56.837 56.287 0.006 0.000 1.029 222 K CB 0.211 32.713 32.500 0.003 0.000 0.902 222 K HN 0.590 nan 8.250 nan 0.000 0.481 223 N N 2.167 120.850 118.700 -0.029 0.000 2.753 223 N HA -0.158 4.585 4.740 0.005 0.000 0.251 223 N C -1.255 174.151 175.510 -0.174 0.000 1.097 223 N CA 1.048 54.050 53.050 -0.081 0.000 0.786 223 N CB -0.428 38.011 38.487 -0.080 0.000 1.137 223 N HN 0.568 nan 8.380 nan 0.000 0.566 224 K N 0.046 120.375 120.400 -0.118 0.000 2.842 224 K HA 0.309 4.632 4.320 0.005 0.000 0.176 224 K C -2.382 174.243 176.600 0.042 0.000 1.080 224 K CA -1.133 55.064 56.287 -0.150 0.000 0.954 224 K CB 2.010 34.479 32.500 -0.051 0.000 1.203 224 K HN 0.142 nan 8.250 nan 0.000 0.611 225 P HA 0.062 nan 4.420 nan 0.000 0.274 225 P C 0.442 177.781 177.300 0.065 0.000 1.256 225 P CA -0.189 62.969 63.100 0.097 0.000 0.795 225 P CB 0.770 32.520 31.700 0.083 0.000 1.038 226 G N -0.264 108.540 108.800 0.006 0.000 2.441 226 G HA2 0.386 4.349 3.960 0.005 0.000 0.243 226 G HA3 0.386 4.349 3.960 0.005 0.000 0.243 226 G C -0.488 174.067 174.900 -0.575 0.000 1.281 226 G CA -0.324 44.605 45.100 -0.286 0.000 0.854 226 G HN 0.332 nan 8.290 nan 0.000 0.560 227 V N 2.239 121.489 119.914 -1.107 0.000 2.459 227 V HA 0.475 4.597 4.120 0.005 0.000 0.295 227 V C -0.934 174.394 176.094 -1.277 0.000 1.029 227 V CA -0.689 60.897 62.300 -1.191 0.000 0.874 227 V CB 0.966 31.655 31.823 -1.890 0.000 0.985 227 V HN 0.637 nan 8.190 nan 0.000 0.438 228 Y N 0.699 120.592 120.300 -0.678 0.000 2.462 228 Y HA 0.483 5.034 4.550 0.002 0.000 0.346 228 Y C 0.787 176.381 175.900 -0.510 0.000 0.976 228 Y CA -0.870 56.839 58.100 -0.652 0.000 1.044 228 Y CB 1.932 39.764 38.460 -1.046 0.000 1.230 228 Y HN 0.568 nan 8.280 nan 0.000 0.455 229 T N 2.630 117.145 114.554 -0.066 0.000 2.888 229 T HA 0.040 4.393 4.350 0.005 0.000 0.301 229 T C 0.082 174.900 174.700 0.196 0.000 1.001 229 T CA -0.419 61.718 62.100 0.062 0.000 1.147 229 T CB 0.176 69.067 68.868 0.038 0.000 0.931 229 T HN 0.402 nan 8.240 nan 0.000 0.541 230 K N 3.811 124.423 120.400 0.354 0.000 2.171 230 K HA 0.215 4.537 4.320 0.005 0.000 0.274 230 K C 1.005 177.878 176.600 0.455 0.000 1.110 230 K CA -0.324 56.263 56.287 0.501 0.000 0.952 230 K CB -0.161 32.591 32.500 0.420 0.000 1.309 230 K HN 0.396 nan 8.250 nan 0.000 0.414 231 V N 3.253 123.410 119.914 0.405 0.000 2.469 231 V HA -0.346 3.776 4.120 0.005 0.000 0.251 231 V C 2.327 178.607 176.094 0.311 0.000 1.064 231 V CA 1.892 64.419 62.300 0.378 0.000 1.066 231 V CB -0.927 31.041 31.823 0.241 0.000 0.667 231 V HN 1.006 nan 8.190 nan 0.000 0.461 232 c N 0.069 118.779 118.600 0.183 0.000 2.410 232 c HA -0.149 4.423 4.570 0.005 0.000 0.281 232 c C 2.198 176.310 174.090 0.037 0.000 1.318 232 c CA 1.015 57.398 56.329 0.089 0.000 1.776 232 c CB -2.154 40.375 42.510 0.032 0.000 1.942 232 c HN 0.649 nan 8.230 nan 0.000 0.508 233 N N -0.604 118.075 118.700 -0.036 0.000 2.453 233 N HA -0.045 4.698 4.740 0.005 0.000 0.183 233 N C 0.548 175.807 175.510 -0.419 0.000 1.041 233 N CA 1.206 54.074 53.050 -0.303 0.000 0.900 233 N CB -0.156 37.986 38.487 -0.576 0.000 0.961 233 N HN 0.712 nan 8.380 nan 0.000 0.443 234 Y N -0.926 119.456 120.300 0.136 0.000 2.481 234 Y HA 0.203 4.754 4.550 0.003 0.000 0.247 234 Y C 1.733 177.790 175.900 0.262 0.000 1.151 234 Y CA -0.299 57.949 58.100 0.245 0.000 1.238 234 Y CB 0.270 38.905 38.460 0.291 0.000 1.179 234 Y HN -0.155 nan 8.280 nan 0.000 0.524 235 V N -0.766 119.290 119.914 0.236 0.000 2.332 235 V HA -0.314 3.809 4.120 0.005 0.000 0.248 235 V C 2.458 178.622 176.094 0.116 0.000 1.055 235 V CA 2.359 64.749 62.300 0.149 0.000 1.038 235 V CB -0.662 31.208 31.823 0.079 0.000 0.651 235 V HN 0.455 nan 8.190 nan 0.000 0.450 236 S N -1.362 114.412 115.700 0.124 0.000 2.356 236 S HA -0.275 4.197 4.470 0.005 0.000 0.223 236 S C 1.663 176.342 174.600 0.132 0.000 1.032 236 S CA 2.043 60.301 58.200 0.097 0.000 1.005 236 S CB -0.477 62.777 63.200 0.091 0.000 0.867 236 S HN 0.746 nan 8.310 nan 0.000 0.449 237 W N 1.855 123.191 121.300 0.060 0.000 2.358 237 W HA -0.043 4.620 4.660 0.004 0.000 0.303 237 W C 1.715 178.239 176.519 0.008 0.000 1.208 237 W CA 1.411 58.793 57.345 0.062 0.000 1.274 237 W CB -0.542 29.027 29.460 0.183 0.000 1.138 237 W HN 0.307 nan 8.180 nan 0.000 0.515 238 I N 0.933 121.460 120.570 -0.072 0.000 2.142 238 I HA -0.355 3.817 4.170 0.005 0.000 0.240 238 I C 2.438 178.296 176.117 -0.432 0.000 1.078 238 I CA 1.860 62.920 61.300 -0.400 0.000 1.343 238 I CB -0.648 37.290 38.000 -0.103 0.000 1.046 238 I HN -0.057 nan 8.210 nan 0.000 0.405 239 K N 0.331 120.592 120.400 -0.232 0.000 2.057 239 K HA -0.207 4.116 4.320 0.005 0.000 0.207 239 K C 2.183 178.631 176.600 -0.253 0.000 1.049 239 K CA 1.373 57.528 56.287 -0.220 0.000 0.931 239 K CB -0.181 32.251 32.500 -0.112 0.000 0.714 239 K HN 0.394 nan 8.250 nan 0.000 0.440 240 Q N -0.092 119.575 119.800 -0.221 0.000 2.119 240 Q HA -0.094 4.249 4.340 0.005 0.000 0.201 240 Q C 2.048 177.877 176.000 -0.286 0.000 0.972 240 Q CA 1.593 57.282 55.803 -0.190 0.000 0.847 240 Q CB 0.007 28.683 28.738 -0.103 0.000 0.903 240 Q HN 0.282 nan 8.270 nan 0.000 0.433 241 T N 1.185 115.447 114.554 -0.486 0.000 2.708 241 T HA -0.101 4.252 4.350 0.005 0.000 0.266 241 T C 1.843 176.195 174.700 -0.581 0.000 1.037 241 T CA 0.952 62.708 62.100 -0.573 0.000 1.146 241 T CB -0.170 68.117 68.868 -0.967 0.000 0.865 241 T HN 0.199 nan 8.240 nan 0.000 0.435 242 I N 1.397 121.498 120.570 -0.781 0.000 2.286 242 I HA -0.181 3.991 4.170 0.005 0.000 0.248 242 I C 2.838 178.744 176.117 -0.352 0.000 1.115 242 I CA 1.024 61.794 61.300 -0.884 0.000 1.392 242 I CB -0.425 36.989 38.000 -0.977 0.000 1.065 242 I HN 0.193 nan 8.210 nan 0.000 0.418 243 A N -0.675 121.991 122.820 -0.258 0.000 2.070 243 A HA -0.116 4.207 4.320 0.005 0.000 0.220 243 A C 2.185 179.729 177.584 -0.066 0.000 1.159 243 A CA 1.765 53.727 52.037 -0.124 0.000 0.656 243 A CB -0.260 18.675 19.000 -0.108 0.000 0.800 243 A HN 0.381 nan 8.150 nan 0.000 0.453 244 S N -0.514 115.140 115.700 -0.077 0.000 2.730 244 S HA 0.235 4.708 4.470 0.005 0.000 0.244 244 S C 0.152 174.769 174.600 0.028 0.000 1.022 244 S CA -0.622 57.565 58.200 -0.023 0.000 1.014 244 S CB 0.013 63.193 63.200 -0.033 0.000 0.963 244 S HN 0.580 nan 8.310 nan 0.000 0.540 245 N N 0.000 118.749 118.700 0.082 0.000 1.763 245 N HA 0.000 4.743 4.740 0.005 0.000 0.220 245 N CA 0.000 53.179 53.050 0.215 0.000 0.885 245 N CB 0.000 38.662 38.487 0.292 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667