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 1v2o_1_T 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 SScKSASSYI 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 0.000 176.105 176.117 -0.021 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 4.184 124.098 119.914 0.001 0.000 2.427 17 V HA 0.688 4.810 4.120 0.003 0.000 0.286 17 V C 1.149 177.244 176.094 0.002 0.000 1.034 17 V CA 0.506 62.803 62.300 -0.005 0.000 0.893 17 V CB 1.343 33.169 31.823 0.005 0.000 0.982 17 V HN 1.135 nan 8.190 nan 0.000 0.452 18 G N 3.590 112.385 108.800 -0.007 0.000 2.176 18 G HA2 -0.146 3.815 3.960 0.003 0.000 0.252 18 G HA3 -0.146 3.815 3.960 0.003 0.000 0.252 18 G C 0.460 175.370 174.900 0.016 0.000 1.024 18 G CA 0.277 45.373 45.100 -0.007 0.000 0.755 18 G HN 1.289 nan 8.290 nan 0.000 0.507 19 G N -0.756 108.051 108.800 0.012 0.000 2.736 19 G HA2 0.886 4.848 3.960 0.003 0.000 0.229 19 G HA3 0.886 4.848 3.960 0.003 0.000 0.229 19 G C -0.362 174.592 174.900 0.090 0.000 1.380 19 G CA -0.441 44.671 45.100 0.019 0.000 1.040 19 G HN 1.327 nan 8.290 nan 0.000 0.568 20 Y N -3.136 117.148 120.300 -0.028 0.000 2.588 20 Y HA 0.665 5.215 4.550 0.000 0.000 0.343 20 Y C -0.196 175.681 175.900 -0.039 0.000 1.065 20 Y CA -1.339 56.744 58.100 -0.029 0.000 1.038 20 Y CB 0.699 39.145 38.460 -0.024 0.000 1.297 20 Y HN 0.407 nan 8.280 nan 0.000 0.467 21 T N 1.904 116.512 114.554 0.091 0.000 2.817 21 T HA 0.051 4.403 4.350 0.003 0.000 0.295 21 T C 0.872 175.599 174.700 0.045 0.000 0.958 21 T CA -0.170 61.933 62.100 0.005 0.000 1.157 21 T CB 0.202 69.096 68.868 0.043 0.000 0.898 21 T HN 0.928 nan 8.240 nan 0.000 0.536 22 c N 2.759 121.290 118.600 -0.116 0.000 2.413 22 c HA 0.309 4.880 4.570 0.003 0.000 0.276 22 c C 1.694 175.803 174.090 0.032 0.000 1.236 22 c CA 0.527 56.814 56.329 -0.070 0.000 1.735 22 c CB -1.622 40.779 42.510 -0.181 0.000 2.031 22 c HN 1.238 nan 8.230 nan 0.000 0.474 23 G N -0.826 107.976 108.800 0.002 0.000 2.885 23 G HA2 0.436 4.398 3.960 0.003 0.000 0.685 23 G HA3 0.436 4.398 3.960 0.003 0.000 0.685 23 G C -0.494 174.404 174.900 -0.002 0.000 1.216 23 G CA -0.476 44.635 45.100 0.018 0.000 0.790 23 G HN 1.050 nan 8.290 nan 0.000 0.631 24 A N 2.435 125.262 122.820 0.012 0.000 2.573 24 A HA 0.451 4.773 4.320 0.003 0.000 0.250 24 A C 1.519 179.106 177.584 0.004 0.000 1.049 24 A CA 1.196 53.243 52.037 0.017 0.000 0.767 24 A CB -0.205 18.812 19.000 0.028 0.000 0.965 24 A HN 2.019 nan 8.150 nan 0.000 0.514 25 N N 0.923 119.622 118.700 -0.002 0.000 2.708 25 N HA -0.201 4.540 4.740 0.003 0.000 0.251 25 N C 0.883 176.369 175.510 -0.040 0.000 1.123 25 N CA 1.641 54.681 53.050 -0.017 0.000 0.739 25 N CB -1.798 36.691 38.487 0.003 0.000 1.113 25 N HN 1.089 nan 8.380 nan 0.000 0.561 26 T N -3.906 110.615 114.554 -0.055 0.000 3.113 26 T HA 0.223 4.575 4.350 0.003 0.000 0.256 26 T C 0.825 175.462 174.700 -0.104 0.000 1.131 26 T CA 0.402 62.473 62.100 -0.048 0.000 1.074 26 T CB 0.385 69.242 68.868 -0.018 0.000 0.944 26 T HN 0.037 nan 8.240 nan 0.000 0.516 27 V N 3.560 123.348 119.914 -0.209 0.000 2.320 27 V HA 0.291 4.413 4.120 0.003 0.000 0.257 27 V C -1.527 174.258 176.094 -0.515 0.000 0.996 27 V CA -1.684 60.337 62.300 -0.465 0.000 0.928 27 V CB 1.046 32.571 31.823 -0.497 0.000 1.169 27 V HN 0.178 nan 8.190 nan 0.000 0.475 28 P HA -0.180 nan 4.420 nan 0.000 0.223 28 P C 0.998 178.248 177.300 -0.084 0.000 1.144 28 P CA 1.472 64.494 63.100 -0.130 0.000 0.783 28 P CB 0.062 31.758 31.700 -0.007 0.000 0.771 29 Y N -1.438 118.887 120.300 0.041 0.000 2.482 29 Y HA 0.409 4.960 4.550 0.002 0.000 0.270 29 Y C 1.168 177.105 175.900 0.062 0.000 1.152 29 Y CA -1.200 56.930 58.100 0.051 0.000 1.292 29 Y CB -1.326 37.160 38.460 0.043 0.000 1.070 29 Y HN -0.141 nan 8.280 nan 0.000 0.528 30 Q N 2.772 122.450 119.800 -0.204 0.000 2.313 30 Q HA 0.424 4.765 4.340 0.003 0.000 0.266 30 Q C -0.456 175.631 176.000 0.146 0.000 0.989 30 Q CA -0.382 55.405 55.803 -0.026 0.000 0.890 30 Q CB 1.241 29.853 28.738 -0.209 0.000 1.200 30 Q HN 0.359 nan 8.270 nan 0.000 0.396 31 V N 0.874 120.917 119.914 0.216 0.000 2.960 31 V HA 0.850 4.972 4.120 0.003 0.000 0.315 31 V C -0.785 175.488 176.094 0.298 0.000 1.087 31 V CA -0.679 61.754 62.300 0.222 0.000 0.982 31 V CB 2.083 33.983 31.823 0.127 0.000 1.039 31 V HN 0.737 nan 8.190 nan 0.000 0.437 32 S N 3.075 118.868 115.700 0.154 0.000 2.454 32 S HA 0.704 5.175 4.470 0.003 0.000 0.306 32 S C -0.735 173.790 174.600 -0.125 0.000 1.100 32 S CA -0.741 57.498 58.200 0.065 0.000 1.087 32 S CB 0.711 63.754 63.200 -0.261 0.000 1.019 32 S HN 0.808 nan 8.310 nan 0.000 0.480 33 L N 5.356 126.378 121.223 -0.335 0.000 2.265 33 L HA 0.507 4.849 4.340 0.003 0.000 0.288 33 L C 0.635 177.133 176.870 -0.621 0.000 1.058 33 L CA -0.610 53.904 54.840 -0.545 0.000 0.809 33 L CB 0.927 42.450 42.059 -0.895 0.000 1.179 33 L HN 0.678 nan 8.230 nan 0.000 0.429 38 G N 0.516 109.114 108.800 -0.337 0.000 2.218 38 G HA2 -0.048 3.913 3.960 0.003 0.000 0.216 38 G HA3 -0.048 3.913 3.960 0.003 0.000 0.216 38 G C -0.219 174.698 174.900 0.029 0.000 0.994 38 G CA 0.572 45.608 45.100 -0.107 0.000 0.637 38 G HN 1.924 nan 8.290 nan 0.000 0.505 39 Y N -2.237 118.042 120.300 -0.035 0.000 2.662 39 Y HA 0.696 5.248 4.550 0.002 0.000 0.334 39 Y C -0.468 175.453 175.900 0.034 0.000 1.185 39 Y CA -1.464 56.622 58.100 -0.023 0.000 1.074 39 Y CB 0.095 38.538 38.460 -0.028 0.000 1.330 39 Y HN 0.427 nan 8.280 nan 0.000 0.458 40 H N 2.351 121.429 119.070 0.012 0.000 2.886 40 H HA 0.332 4.890 4.556 0.002 0.000 0.329 40 H C -0.086 175.326 175.328 0.140 0.000 1.044 40 H CA 0.382 56.382 56.048 -0.081 0.000 1.456 40 H CB 0.566 30.225 29.762 -0.171 0.000 1.464 40 H HN 0.673 nan 8.280 nan 0.000 0.573 41 F N 0.971 120.539 119.950 -0.638 0.000 2.876 41 F HA 0.441 4.970 4.527 0.003 0.000 0.344 41 F C -0.612 174.960 175.800 -0.380 0.000 1.029 41 F CA -0.699 57.102 58.000 -0.332 0.000 1.154 41 F CB 0.046 38.973 39.000 -0.123 0.000 1.040 41 F HN 0.475 nan 8.300 nan 0.000 0.576 42 c N 0.622 118.525 118.600 -1.161 0.000 3.307 42 c HA 0.753 5.325 4.570 0.003 0.000 0.333 42 c C 0.610 174.476 174.090 -0.374 0.000 1.291 42 c CA -0.564 55.407 56.329 -0.597 0.000 1.273 42 c CB 1.148 43.336 42.510 -0.537 0.000 1.580 42 c HN 0.706 nan 8.230 nan 0.000 0.481 43 G N -0.017 108.775 108.800 -0.015 0.000 2.531 43 G HA2 0.828 4.790 3.960 0.003 0.000 0.313 43 G HA3 0.828 4.790 3.960 0.003 0.000 0.313 43 G C -0.261 174.666 174.900 0.046 0.000 1.238 43 G CA 0.191 45.383 45.100 0.154 0.000 0.994 43 G HN 1.462 nan 8.290 nan 0.000 0.493 44 G N -1.859 107.005 108.800 0.107 0.000 2.506 44 G HA2 0.525 4.487 3.960 0.003 0.000 0.292 44 G HA3 0.525 4.487 3.960 0.003 0.000 0.292 44 G C -1.379 173.609 174.900 0.146 0.000 1.425 44 G CA -0.310 44.843 45.100 0.089 0.000 0.788 44 G HN 0.879 nan 8.290 nan 0.000 0.490 45 S N -0.656 115.134 115.700 0.149 0.000 2.532 45 S HA 0.539 5.011 4.470 0.003 0.000 0.299 45 S C -0.857 173.844 174.600 0.169 0.000 1.105 45 S CA -0.511 57.809 58.200 0.199 0.000 1.018 45 S CB 1.759 65.060 63.200 0.169 0.000 1.021 45 S HN 0.767 nan 8.310 nan 0.000 0.483 46 L N 4.830 126.170 121.223 0.194 0.000 2.315 46 L HA 0.457 4.799 4.340 0.003 0.000 0.283 46 L C 0.580 177.534 176.870 0.141 0.000 1.089 46 L CA 0.164 55.101 54.840 0.161 0.000 0.833 46 L CB 0.097 42.250 42.059 0.156 0.000 1.170 46 L HN 0.817 nan 8.230 nan 0.000 0.442 47 I N 1.096 121.745 120.570 0.131 0.000 3.941 47 I HA 0.424 4.596 4.170 0.003 0.000 0.321 47 I C -0.172 176.000 176.117 0.092 0.000 1.284 47 I CA -0.209 61.146 61.300 0.091 0.000 1.226 47 I CB -0.167 37.875 38.000 0.069 0.000 1.045 47 I HN 0.702 nan 8.210 nan 0.000 0.420 48 N N -0.595 118.184 118.700 0.132 0.000 3.227 48 N HA 0.075 4.817 4.740 0.003 0.000 0.241 48 N C 0.417 176.008 175.510 0.136 0.000 1.480 48 N CA -0.099 53.026 53.050 0.126 0.000 0.886 48 N CB 0.616 39.184 38.487 0.134 0.000 1.406 48 N HN -0.094 nan 8.380 nan 0.000 0.514 49 S N -1.441 114.325 115.700 0.110 0.000 2.440 49 S HA -0.231 4.241 4.470 0.003 0.000 0.238 49 S C 0.994 175.633 174.600 0.064 0.000 1.010 49 S CA 1.646 59.895 58.200 0.080 0.000 0.972 49 S CB -0.366 62.871 63.200 0.061 0.000 0.774 49 S HN 0.704 nan 8.310 nan 0.000 0.501 50 Q N -1.261 118.599 119.800 0.100 0.000 2.127 50 Q HA 0.318 4.659 4.340 0.003 0.000 0.222 50 Q C -1.442 174.428 176.000 -0.216 0.000 0.794 50 Q CA -0.469 55.303 55.803 -0.050 0.000 1.010 50 Q CB 0.727 29.411 28.738 -0.089 0.000 1.170 50 Q HN 0.638 nan 8.270 nan 0.000 0.479 51 W N -0.183 121.119 121.300 0.003 0.000 2.915 51 W HA 0.604 5.266 4.660 0.003 0.000 0.337 51 W C -0.951 175.574 176.519 0.011 0.000 1.102 51 W CA -0.635 56.708 57.345 -0.004 0.000 1.224 51 W CB 1.621 31.066 29.460 -0.025 0.000 1.416 51 W HN -0.314 nan 8.180 nan 0.000 0.503 52 V N 3.405 123.466 119.914 0.245 0.000 2.735 52 V HA 0.599 4.721 4.120 0.003 0.000 0.310 52 V C -0.936 175.266 176.094 0.180 0.000 1.061 52 V CA -1.185 61.216 62.300 0.168 0.000 0.913 52 V CB 1.914 33.792 31.823 0.091 0.000 1.005 52 V HN 0.324 nan 8.190 nan 0.000 0.428 53 V N 3.739 123.739 119.914 0.145 0.000 2.513 53 V HA 0.897 5.019 4.120 0.003 0.000 0.299 53 V C -0.120 176.032 176.094 0.098 0.000 1.035 53 V CA 0.468 62.847 62.300 0.132 0.000 0.889 53 V CB 1.978 33.875 31.823 0.123 0.000 0.988 53 V HN 1.052 nan 8.190 nan 0.000 0.440 54 S N 4.277 120.023 115.700 0.077 0.000 2.973 54 S HA 0.884 5.355 4.470 0.003 0.000 0.317 54 S C -0.517 174.079 174.600 -0.006 0.000 1.196 54 S CA -0.012 58.205 58.200 0.027 0.000 0.894 54 S CB 1.530 64.725 63.200 -0.009 0.000 1.292 54 S HN 1.579 nan 8.310 nan 0.000 0.614 55 A N 0.546 123.317 122.820 -0.081 0.000 2.310 55 A HA 0.756 5.078 4.320 0.003 0.000 0.299 55 A C 1.129 178.590 177.584 -0.203 0.000 1.147 55 A CA 0.147 52.100 52.037 -0.139 0.000 0.818 55 A CB 0.493 19.354 19.000 -0.232 0.000 1.096 55 A HN 1.338 nan 8.150 nan 0.000 0.495 56 A N 1.076 123.729 122.820 -0.279 0.000 1.972 56 A HA -0.151 4.170 4.320 0.003 0.000 0.219 56 A C 1.716 179.068 177.584 -0.387 0.000 1.169 56 A CA 1.738 53.480 52.037 -0.490 0.000 0.635 56 A CB -0.957 17.339 19.000 -1.174 0.000 0.810 56 A HN 1.080 nan 8.150 nan 0.000 0.446 57 H N -2.276 116.662 119.070 -0.220 0.000 2.563 57 H HA 0.013 4.570 4.556 0.002 0.000 0.272 57 H C 1.187 176.580 175.328 0.109 0.000 1.005 57 H CA 1.158 57.231 56.048 0.042 0.000 1.171 57 H CB -0.576 29.276 29.762 0.149 0.000 1.351 57 H HN 0.397 nan 8.280 nan 0.000 0.602 58 c N 0.948 119.433 118.600 -0.191 0.000 2.697 58 c HA 0.091 4.663 4.570 0.003 0.000 0.267 58 c C 0.868 175.054 174.090 0.160 0.000 1.278 58 c CA -0.693 55.640 56.329 0.008 0.000 1.708 58 c CB -2.074 40.387 42.510 -0.081 0.000 1.860 58 c HN 0.596 nan 8.230 nan 0.000 0.589 59 Y N 3.146 123.450 120.300 0.005 0.000 2.712 59 Y HA 0.272 4.823 4.550 0.002 0.000 0.333 59 Y C 0.255 176.153 175.900 -0.003 0.000 1.225 59 Y CA 1.082 59.191 58.100 0.015 0.000 1.499 59 Y CB 0.089 38.542 38.460 -0.011 0.000 1.288 59 Y HN 0.331 nan 8.280 nan 0.000 0.575 60 K N 3.206 122.986 120.400 -1.033 0.000 2.625 60 K HA 0.403 4.725 4.320 0.003 0.000 0.284 60 K C -1.445 174.710 176.600 -0.743 0.000 0.984 60 K CA -0.496 55.251 56.287 -0.899 0.000 0.865 60 K CB 1.066 33.193 32.500 -0.622 0.000 1.468 60 K HN 0.693 nan 8.250 nan 0.000 0.407 61 S N 0.382 115.779 115.700 -0.505 0.000 2.646 61 S HA 0.636 5.108 4.470 0.003 0.000 0.276 61 S C 0.681 175.156 174.600 -0.208 0.000 1.222 61 S CA 0.149 58.184 58.200 -0.275 0.000 1.014 61 S CB 1.296 64.401 63.200 -0.157 0.000 0.991 61 S HN 1.392 nan 8.310 nan 0.000 0.533 62 G N 0.771 109.489 108.800 -0.136 0.000 2.256 62 G HA2 -0.201 3.761 3.960 0.003 0.000 0.272 62 G HA3 -0.201 3.761 3.960 0.003 0.000 0.272 62 G C -0.216 174.614 174.900 -0.118 0.000 1.076 62 G CA 0.002 45.032 45.100 -0.117 0.000 0.882 62 G HN 0.792 nan 8.290 nan 0.000 0.497 63 I N 0.014 120.530 120.570 -0.090 0.000 2.428 63 I HA 0.350 4.522 4.170 0.003 0.000 0.289 63 I C 0.596 176.674 176.117 -0.064 0.000 1.019 63 I CA -0.303 60.972 61.300 -0.043 0.000 1.351 63 I CB 1.625 39.629 38.000 0.006 0.000 1.412 63 I HN 0.311 nan 8.210 nan 0.000 0.513 64 Q N 5.783 125.532 119.800 -0.085 0.000 2.331 64 Q HA 0.464 4.805 4.340 0.003 0.000 0.267 64 Q C -1.605 174.321 176.000 -0.123 0.000 1.006 64 Q CA -0.704 55.034 55.803 -0.108 0.000 0.818 64 Q CB 2.133 30.778 28.738 -0.155 0.000 1.276 64 Q HN 0.491 nan 8.270 nan 0.000 0.450 65 V N 4.818 124.685 119.914 -0.080 0.000 2.465 65 V HA 0.414 4.536 4.120 0.003 0.000 0.279 65 V C -0.076 176.005 176.094 -0.021 0.000 1.045 65 V CA -0.327 61.937 62.300 -0.060 0.000 0.938 65 V CB 1.211 33.019 31.823 -0.026 0.000 0.986 65 V HN 0.735 nan 8.190 nan 0.000 0.467 66 R N 5.488 125.968 120.500 -0.033 0.000 2.310 66 R HA 0.651 4.993 4.340 0.003 0.000 0.324 66 R C -0.989 175.385 176.300 0.124 0.000 0.955 66 R CA -0.506 55.635 56.100 0.067 0.000 0.830 66 R CB 1.391 31.613 30.300 -0.130 0.000 1.154 66 R HN 0.587 nan 8.270 nan 0.000 0.458 70 E N 0.310 120.613 120.200 0.173 0.000 2.313 70 E HA 0.436 4.788 4.350 0.003 0.000 0.272 70 E C 0.055 176.851 176.600 0.327 0.000 1.038 70 E CA -0.220 56.304 56.400 0.207 0.000 0.863 70 E CB 2.627 32.398 29.700 0.118 0.000 1.060 70 E HN 0.208 nan 8.360 nan 0.000 0.402 71 D N 0.513 121.076 120.400 0.272 0.000 3.045 71 D HA -0.060 4.582 4.640 0.003 0.000 0.196 71 D C -0.219 176.292 176.300 0.351 0.000 1.520 71 D CA -0.135 54.047 54.000 0.304 0.000 1.466 71 D CB 0.263 41.151 40.800 0.147 0.000 1.152 71 D HN 0.237 nan 8.370 nan 0.000 0.254 72 N N 1.325 120.129 118.700 0.174 0.000 2.406 72 N HA 0.095 4.837 4.740 0.003 0.000 0.251 72 N C 1.126 176.637 175.510 0.002 0.000 1.069 72 N CA -0.093 53.026 53.050 0.114 0.000 0.947 72 N CB 0.676 39.207 38.487 0.074 0.000 1.111 72 N HN 0.447 nan 8.380 nan 0.000 0.497 73 I N 0.221 120.698 120.570 -0.155 0.000 3.334 73 I HA 0.061 4.233 4.170 0.003 0.000 0.282 73 I C 0.368 176.396 176.117 -0.148 0.000 1.313 73 I CA 0.484 61.603 61.300 -0.301 0.000 1.396 73 I CB -0.092 37.494 38.000 -0.689 0.000 1.054 73 I HN 0.199 nan 8.210 nan 0.000 0.495 74 N N 0.745 119.406 118.700 -0.065 0.000 2.184 74 N HA 0.264 5.006 4.740 0.003 0.000 0.206 74 N C -0.448 175.065 175.510 0.006 0.000 1.151 74 N CA 0.263 53.298 53.050 -0.026 0.000 0.878 74 N CB 1.859 40.340 38.487 -0.011 0.000 1.014 74 N HN 0.170 nan 8.380 nan 0.000 0.512 75 V N 1.258 121.182 119.914 0.017 0.000 2.623 75 V HA 0.305 4.426 4.120 0.003 0.000 0.304 75 V C 0.027 176.145 176.094 0.040 0.000 1.054 75 V CA -0.897 61.420 62.300 0.029 0.000 0.882 75 V CB 2.627 34.466 31.823 0.027 0.000 1.002 75 V HN -0.280 nan 8.190 nan 0.000 0.424 76 V N 4.482 124.420 119.914 0.041 0.000 2.446 76 V HA 0.148 4.270 4.120 0.003 0.000 0.276 76 V C 1.061 177.158 176.094 0.006 0.000 1.030 76 V CA 0.371 62.687 62.300 0.027 0.000 1.033 76 V CB 0.580 32.408 31.823 0.008 0.000 0.993 76 V HN 1.023 nan 8.190 nan 0.000 0.477 77 E N 3.417 123.619 120.200 0.004 0.000 2.476 77 E HA 0.276 4.628 4.350 0.003 0.000 0.199 77 E C 1.608 178.200 176.600 -0.013 0.000 1.021 77 E CA 0.623 57.025 56.400 0.003 0.000 0.907 77 E CB 0.777 30.489 29.700 0.021 0.000 0.974 77 E HN 1.043 nan 8.360 nan 0.000 0.489 78 G N 1.498 110.276 108.800 -0.038 0.000 2.253 78 G HA2 -0.184 3.778 3.960 0.003 0.000 0.209 78 G HA3 -0.184 3.778 3.960 0.003 0.000 0.209 78 G C 0.686 175.553 174.900 -0.056 0.000 0.997 78 G CA -0.123 44.948 45.100 -0.048 0.000 0.640 78 G HN 0.137 nan 8.290 nan 0.000 0.496 79 N N 0.994 119.667 118.700 -0.045 0.000 2.187 79 N HA 0.212 4.954 4.740 0.003 0.000 0.212 79 N C 0.078 175.556 175.510 -0.054 0.000 1.152 79 N CA 0.223 53.249 53.050 -0.039 0.000 0.872 79 N CB 0.749 39.231 38.487 -0.009 0.000 1.025 79 N HN 0.567 nan 8.380 nan 0.000 0.514 80 E N 0.902 121.037 120.200 -0.109 0.000 2.373 80 E HA 0.232 4.584 4.350 0.003 0.000 0.263 80 E C -0.156 176.293 176.600 -0.253 0.000 1.073 80 E CA 0.231 56.536 56.400 -0.158 0.000 0.894 80 E CB 0.946 30.479 29.700 -0.278 0.000 1.008 80 E HN 0.017 nan 8.360 nan 0.000 0.420 81 Q N 1.555 121.271 119.800 -0.141 0.000 2.275 81 Q HA 0.334 4.675 4.340 0.003 0.000 0.266 81 Q C -1.222 174.867 176.000 0.148 0.000 1.002 81 Q CA -0.204 55.546 55.803 -0.088 0.000 0.761 81 Q CB 1.375 30.108 28.738 -0.009 0.000 1.255 81 Q HN 0.499 nan 8.270 nan 0.000 0.446 82 F N 4.125 124.058 119.950 -0.029 0.000 2.388 82 F HA 0.566 5.095 4.527 0.003 0.000 0.358 82 F C 0.147 175.924 175.800 -0.038 0.000 1.122 82 F CA -0.913 57.064 58.000 -0.038 0.000 1.056 82 F CB 1.040 40.015 39.000 -0.041 0.000 1.155 82 F HN 0.271 nan 8.300 nan 0.000 0.461 83 I N 2.346 122.999 120.570 0.138 0.000 2.499 83 I HA 0.204 4.376 4.170 0.003 0.000 0.288 83 I C -0.392 175.725 176.117 -0.001 0.000 1.048 83 I CA -0.567 60.761 61.300 0.047 0.000 1.062 83 I CB 2.195 40.206 38.000 0.019 0.000 1.238 83 I HN 0.418 nan 8.210 nan 0.000 0.426 84 S N 3.645 119.334 115.700 -0.018 0.000 2.576 84 S HA 0.524 4.995 4.470 0.003 0.000 0.276 84 S C 0.290 174.852 174.600 -0.064 0.000 1.339 84 S CA -0.652 57.523 58.200 -0.043 0.000 1.039 84 S CB 1.313 64.489 63.200 -0.039 0.000 0.902 84 S HN 0.690 nan 8.310 nan 0.000 0.516 85 A N 1.668 124.446 122.820 -0.071 0.000 2.354 85 A HA 0.481 4.802 4.320 0.003 0.000 0.269 85 A C 1.125 178.656 177.584 -0.089 0.000 1.109 85 A CA -0.313 51.670 52.037 -0.091 0.000 0.800 85 A CB 0.261 19.218 19.000 -0.072 0.000 1.045 85 A HN 0.896 nan 8.150 nan 0.000 0.489 86 S N 0.845 116.473 115.700 -0.121 0.000 2.506 86 S HA 0.249 4.720 4.470 0.003 0.000 0.219 86 S C 0.424 174.977 174.600 -0.078 0.000 1.031 86 S CA 0.407 58.548 58.200 -0.097 0.000 0.911 86 S CB -0.020 63.110 63.200 -0.116 0.000 0.812 86 S HN 0.800 nan 8.310 nan 0.000 0.497 87 K N 0.551 120.891 120.400 -0.101 0.000 2.557 87 K HA 0.524 4.845 4.320 0.003 0.000 0.261 87 K C -1.885 174.713 176.600 -0.003 0.000 0.932 87 K CA -0.314 55.951 56.287 -0.038 0.000 0.829 87 K CB 1.994 34.473 32.500 -0.034 0.000 1.358 87 K HN 0.094 nan 8.250 nan 0.000 0.430 88 S N 3.476 119.230 115.700 0.089 0.000 2.500 88 S HA 0.595 5.066 4.470 0.003 0.000 0.301 88 S C -0.745 173.966 174.600 0.185 0.000 1.092 88 S CA -0.694 57.600 58.200 0.158 0.000 1.030 88 S CB 0.838 64.178 63.200 0.234 0.000 1.031 88 S HN 0.477 nan 8.310 nan 0.000 0.483 89 I N 2.833 123.533 120.570 0.216 0.000 2.448 89 I HA 0.314 4.486 4.170 0.003 0.000 0.281 89 I C -0.643 175.632 176.117 0.262 0.000 1.027 89 I CA -0.738 60.696 61.300 0.223 0.000 1.111 89 I CB 1.575 39.724 38.000 0.248 0.000 1.236 89 I HN 0.255 nan 8.210 nan 0.000 0.452 90 V N 5.205 125.205 119.914 0.144 0.000 2.649 90 V HA 0.094 4.216 4.120 0.003 0.000 0.292 90 V C 0.708 176.877 176.094 0.124 0.000 1.055 90 V CA -0.391 61.955 62.300 0.078 0.000 1.023 90 V CB 1.002 32.772 31.823 -0.088 0.000 0.992 90 V HN 0.608 nan 8.190 nan 0.000 0.480 91 H N 7.918 126.940 119.070 -0.080 0.000 3.064 91 H HA 0.005 4.564 4.556 0.004 0.000 0.329 91 H C -1.375 173.861 175.328 -0.154 0.000 1.020 91 H CA -0.836 54.987 56.048 -0.376 0.000 1.402 91 H CB 1.515 30.910 29.762 -0.611 0.000 1.379 91 H HN 0.426 nan 8.280 nan 0.000 0.594 92 P HA -0.101 nan 4.420 nan 0.000 0.219 92 P C 0.621 177.934 177.300 0.022 0.000 1.146 92 P CA 0.977 63.982 63.100 -0.158 0.000 0.808 92 P CB 0.401 31.971 31.700 -0.217 0.000 0.779 93 S N -1.943 113.905 115.700 0.246 0.000 2.575 93 S HA 0.099 4.571 4.470 0.003 0.000 0.237 93 S C 0.252 174.952 174.600 0.167 0.000 0.975 93 S CA -0.671 57.652 58.200 0.205 0.000 0.960 93 S CB -0.878 62.441 63.200 0.199 0.000 0.822 93 S HN 0.201 nan 8.310 nan 0.000 0.472 94 Y N 3.424 123.760 120.300 0.061 0.000 2.717 94 Y HA 0.104 4.655 4.550 0.002 0.000 0.330 94 Y C 0.269 176.154 175.900 -0.025 0.000 1.217 94 Y CA 0.206 58.298 58.100 -0.014 0.000 1.506 94 Y CB 0.324 38.778 38.460 -0.010 0.000 1.268 94 Y HN 0.084 nan 8.280 nan 0.000 0.561 95 N N 3.909 122.232 118.700 -0.629 0.000 2.524 95 N HA 0.041 4.783 4.740 0.003 0.000 0.261 95 N C 0.184 175.142 175.510 -0.920 0.000 0.998 95 N CA 0.171 52.857 53.050 -0.606 0.000 0.915 95 N CB 1.506 39.814 38.487 -0.299 0.000 1.187 95 N HN 0.825 nan 8.380 nan 0.000 0.507 96 S N 2.693 117.836 115.700 -0.928 0.000 2.474 96 S HA -0.058 4.413 4.470 0.003 0.000 0.235 96 S C 1.148 175.552 174.600 -0.326 0.000 0.997 96 S CA 0.728 58.568 58.200 -0.599 0.000 0.949 96 S CB -0.190 62.856 63.200 -0.257 0.000 0.766 96 S HN 0.644 nan 8.310 nan 0.000 0.517 97 N N 1.212 119.730 118.700 -0.304 0.000 2.207 97 N HA -0.041 4.701 4.740 0.003 0.000 0.182 97 N C 1.743 177.077 175.510 -0.293 0.000 1.020 97 N CA 1.567 54.472 53.050 -0.241 0.000 0.858 97 N CB -0.109 38.265 38.487 -0.188 0.000 0.991 97 N HN 0.727 nan 8.380 nan 0.000 0.427 98 T N -1.743 112.628 114.554 -0.306 0.000 3.022 98 T HA 0.262 4.614 4.350 0.003 0.000 0.250 98 T C 0.908 175.372 174.700 -0.393 0.000 1.060 98 T CA -0.152 61.746 62.100 -0.337 0.000 1.013 98 T CB 0.165 68.901 68.868 -0.220 0.000 0.982 98 T HN 0.156 nan 8.240 nan 0.000 0.508 99 L N 0.570 121.602 121.223 -0.318 0.000 4.496 99 L HA -0.179 4.163 4.340 0.003 0.000 0.419 99 L C 0.347 177.224 176.870 0.012 0.000 1.139 99 L CA 0.168 54.926 54.840 -0.137 0.000 0.975 99 L CB -2.353 39.551 42.059 -0.257 0.000 2.099 99 L HN 0.584 nan 8.230 nan 0.000 0.818 100 N N 1.245 119.912 118.700 -0.055 0.000 2.492 100 N HA 0.096 4.838 4.740 0.003 0.000 0.262 100 N C 0.539 176.085 175.510 0.060 0.000 1.202 100 N CA 0.607 53.667 53.050 0.017 0.000 0.926 100 N CB 0.243 38.715 38.487 -0.025 0.000 1.078 100 N HN 0.354 nan 8.380 nan 0.000 0.454 101 N N 1.033 119.766 118.700 0.055 0.000 2.758 101 N HA -0.198 4.544 4.740 0.003 0.000 0.248 101 N C -1.522 173.959 175.510 -0.048 0.000 1.076 101 N CA 0.274 53.254 53.050 -0.118 0.000 0.696 101 N CB -0.799 37.523 38.487 -0.275 0.000 0.979 101 N HN 0.593 nan 8.380 nan 0.000 0.550 102 D N 1.326 121.759 120.400 0.054 0.000 2.545 102 D HA 0.371 5.013 4.640 0.003 0.000 0.227 102 D C -0.396 175.829 176.300 -0.126 0.000 1.150 102 D CA 0.221 54.257 54.000 0.059 0.000 1.046 102 D CB 0.009 40.946 40.800 0.228 0.000 1.098 102 D HN 0.471 nan 8.370 nan 0.000 0.502 103 I N 2.010 122.435 120.570 -0.241 0.000 2.827 103 I HA 0.437 4.609 4.170 0.003 0.000 0.298 103 I C -1.856 174.237 176.117 -0.040 0.000 1.235 103 I CA -0.881 60.312 61.300 -0.178 0.000 1.021 103 I CB 1.803 39.579 38.000 -0.372 0.000 1.259 103 I HN 0.170 nan 8.210 nan 0.000 0.427 104 M N 7.499 127.155 119.600 0.093 0.000 2.470 104 M HA 0.539 5.020 4.480 0.003 0.000 0.285 104 M C -2.314 174.131 176.300 0.241 0.000 1.213 104 M CA -0.626 54.791 55.300 0.196 0.000 0.901 104 M CB 2.298 34.949 32.600 0.084 0.000 1.718 104 M HN 0.527 nan 8.290 nan 0.000 0.469 105 L N 4.739 126.134 121.223 0.286 0.000 2.329 105 L HA 0.652 4.994 4.340 0.003 0.000 0.279 105 L C -1.092 175.954 176.870 0.294 0.000 1.014 105 L CA -0.728 54.277 54.840 0.275 0.000 0.814 105 L CB 2.063 44.235 42.059 0.189 0.000 1.257 105 L HN 0.670 nan 8.230 nan 0.000 0.424 106 I N 3.034 123.757 120.570 0.254 0.000 2.447 106 I HA 0.339 4.511 4.170 0.003 0.000 0.287 106 I C -0.374 175.636 176.117 -0.178 0.000 1.023 106 I CA -0.595 60.743 61.300 0.063 0.000 1.083 106 I CB 2.090 40.108 38.000 0.030 0.000 1.245 106 I HN 0.510 nan 8.210 nan 0.000 0.434 107 K N 7.024 127.100 120.400 -0.539 0.000 2.183 107 K HA 0.597 4.919 4.320 0.003 0.000 0.274 107 K C -0.961 175.320 176.600 -0.531 0.000 1.009 107 K CA -0.572 55.071 56.287 -1.073 0.000 0.888 107 K CB 1.137 32.755 32.500 -1.470 0.000 1.078 107 K HN 0.553 nan 8.250 nan 0.000 0.459 108 L N 4.542 125.492 121.223 -0.454 0.000 2.395 108 L HA 0.202 4.544 4.340 0.003 0.000 0.269 108 L C 1.398 178.142 176.870 -0.209 0.000 1.133 108 L CA -0.364 54.331 54.840 -0.242 0.000 0.812 108 L CB 0.923 42.886 42.059 -0.159 0.000 1.125 108 L HN 0.735 nan 8.230 nan 0.000 0.452 109 K N 0.636 120.956 120.400 -0.133 0.000 2.147 109 K HA -0.080 4.242 4.320 0.003 0.000 0.205 109 K C 0.485 177.036 176.600 -0.082 0.000 1.049 109 K CA 1.169 57.396 56.287 -0.099 0.000 0.936 109 K CB 0.061 32.521 32.500 -0.065 0.000 0.722 109 K HN 0.770 nan 8.250 nan 0.000 0.446 110 S N -0.977 114.680 115.700 -0.072 0.000 2.564 110 S HA 0.644 5.116 4.470 0.003 0.000 0.274 110 S C -0.786 173.786 174.600 -0.047 0.000 1.124 110 S CA -1.191 56.979 58.200 -0.050 0.000 0.869 110 S CB 2.065 65.247 63.200 -0.030 0.000 1.105 110 S HN 0.124 nan 8.310 nan 0.000 0.472 111 A N 1.302 124.104 122.820 -0.030 0.000 2.425 111 A HA 0.694 5.016 4.320 0.003 0.000 0.249 111 A C 0.766 178.348 177.584 -0.003 0.000 1.084 111 A CA -0.044 51.985 52.037 -0.014 0.000 0.781 111 A CB -0.514 18.489 19.000 0.005 0.000 1.019 111 A HN 1.656 nan 8.150 nan 0.000 0.490 112 A N 2.006 124.830 122.820 0.007 0.000 2.332 112 A HA 0.541 4.863 4.320 0.003 0.000 0.258 112 A C 0.600 178.193 177.584 0.016 0.000 1.087 112 A CA -0.178 51.868 52.037 0.014 0.000 0.802 112 A CB 0.097 19.114 19.000 0.028 0.000 1.042 112 A HN 0.918 nan 8.150 nan 0.000 0.489 113 S N 1.197 116.903 115.700 0.012 0.000 2.399 113 S HA 0.384 4.855 4.470 0.003 0.000 0.301 113 S C -0.113 174.497 174.600 0.017 0.000 1.093 113 S CA -0.280 57.927 58.200 0.010 0.000 1.077 113 S CB -0.195 63.005 63.200 0.000 0.000 0.980 113 S HN 0.475 nan 8.310 nan 0.000 0.494 114 L N 5.452 126.690 121.223 0.024 0.000 2.380 114 L HA 0.413 4.755 4.340 0.003 0.000 0.273 114 L C 0.863 177.748 176.870 0.025 0.000 1.138 114 L CA -0.153 54.705 54.840 0.031 0.000 0.832 114 L CB 0.062 42.144 42.059 0.038 0.000 1.124 114 L HN 0.760 nan 8.230 nan 0.000 0.454 115 N N -0.095 118.621 118.700 0.027 0.000 3.522 115 N HA 0.135 4.877 4.740 0.003 0.000 0.328 115 N C 0.344 175.870 175.510 0.026 0.000 1.623 115 N CA -0.251 52.811 53.050 0.021 0.000 0.812 115 N CB 0.976 39.471 38.487 0.013 0.000 2.008 115 N HN 0.388 nan 8.380 nan 0.000 0.601 116 S N -0.271 115.442 115.700 0.021 0.000 2.447 116 S HA -0.015 4.456 4.470 0.003 0.000 0.233 116 S C 1.448 176.061 174.600 0.021 0.000 1.006 116 S CA 0.678 58.891 58.200 0.023 0.000 0.957 116 S CB -0.270 62.940 63.200 0.017 0.000 0.773 116 S HN 0.472 nan 8.310 nan 0.000 0.507 117 R N 0.301 120.812 120.500 0.017 0.000 2.265 117 R HA 0.417 4.759 4.340 0.003 0.000 0.194 117 R C -0.446 175.866 176.300 0.020 0.000 0.931 117 R CA 0.221 56.329 56.100 0.014 0.000 1.032 117 R CB 0.400 30.707 30.300 0.011 0.000 0.980 117 R HN 0.324 nan 8.270 nan 0.000 0.497 118 V N 0.675 120.607 119.914 0.030 0.000 2.398 118 V HA 0.760 4.881 4.120 0.003 0.000 0.282 118 V C -0.801 175.329 176.094 0.059 0.000 1.014 118 V CA -0.814 61.513 62.300 0.044 0.000 0.838 118 V CB 1.232 33.079 31.823 0.040 0.000 1.018 118 V HN 0.198 nan 8.190 nan 0.000 0.432 119 A N 3.458 126.328 122.820 0.084 0.000 2.515 119 A HA 0.954 5.276 4.320 0.003 0.000 0.296 119 A C -0.069 177.605 177.584 0.151 0.000 1.094 119 A CA -0.400 51.699 52.037 0.103 0.000 0.718 119 A CB 2.041 21.101 19.000 0.101 0.000 1.307 119 A HN 0.900 nan 8.150 nan 0.000 0.408 120 S N -0.017 115.758 115.700 0.125 0.000 2.632 120 S HA 0.676 5.148 4.470 0.003 0.000 0.271 120 S C -0.260 174.400 174.600 0.101 0.000 1.260 120 S CA -0.334 57.940 58.200 0.123 0.000 1.010 120 S CB 1.007 64.258 63.200 0.085 0.000 0.965 120 S HN 1.255 nan 8.310 nan 0.000 0.534 121 I N 1.284 121.874 120.570 0.033 0.000 2.441 121 I HA 0.468 4.640 4.170 0.003 0.000 0.295 121 I C -0.092 175.975 176.117 -0.082 0.000 0.994 121 I CA -0.134 61.088 61.300 -0.130 0.000 1.144 121 I CB 1.810 39.515 38.000 -0.491 0.000 1.314 121 I HN 0.780 nan 8.210 nan 0.000 0.445 122 S N 6.604 122.258 115.700 -0.077 0.000 2.580 122 S HA 0.479 4.951 4.470 0.003 0.000 0.274 122 S C -0.112 174.460 174.600 -0.046 0.000 1.329 122 S CA -0.535 57.638 58.200 -0.045 0.000 1.036 122 S CB 0.446 63.627 63.200 -0.033 0.000 0.919 122 S HN 0.484 nan 8.310 nan 0.000 0.515 123 L N 4.106 125.316 121.223 -0.022 0.000 2.418 123 L HA 0.374 4.715 4.340 0.003 0.000 0.265 123 L C -1.750 175.116 176.870 -0.006 0.000 1.143 123 L CA -1.899 52.938 54.840 -0.005 0.000 0.809 123 L CB 0.242 42.306 42.059 0.009 0.000 1.124 123 L HN 0.405 nan 8.230 nan 0.000 0.456 124 P HA 0.130 nan 4.420 nan 0.000 0.274 124 P C -0.642 176.659 177.300 0.002 0.000 1.231 124 P CA -0.319 62.780 63.100 -0.002 0.000 0.790 124 P CB 1.105 32.807 31.700 0.002 0.000 0.951 128 c N 2.384 120.962 118.600 -0.037 0.000 2.527 128 c HA 0.841 5.412 4.570 0.003 0.000 0.396 128 c C 1.427 175.463 174.090 -0.091 0.000 1.289 128 c CA 0.088 56.383 56.329 -0.058 0.000 2.047 128 c CB -0.205 42.276 42.510 -0.048 0.000 2.568 128 c HN 1.108 nan 8.230 nan 0.000 0.573 129 A N 3.699 126.433 122.820 -0.143 0.000 2.371 129 A HA 0.546 4.868 4.320 0.003 0.000 0.257 129 A C 0.498 177.973 177.584 -0.182 0.000 1.089 129 A CA 0.017 51.953 52.037 -0.169 0.000 0.794 129 A CB 0.246 19.110 19.000 -0.225 0.000 1.029 129 A HN 0.905 nan 8.150 nan 0.000 0.488 133 G N 0.383 109.136 108.800 -0.078 0.000 2.232 133 G HA2 -0.066 3.896 3.960 0.003 0.000 0.226 133 G HA3 -0.066 3.896 3.960 0.003 0.000 0.226 133 G C 0.499 175.357 174.900 -0.070 0.000 0.996 133 G CA 0.507 45.569 45.100 -0.065 0.000 0.626 133 G HN 1.694 nan 8.290 nan 0.000 0.509 134 T N 3.342 117.842 114.554 -0.090 0.000 2.916 134 T HA 0.453 4.805 4.350 0.003 0.000 0.303 134 T C 0.223 174.872 174.700 -0.084 0.000 1.025 134 T CA 0.181 62.228 62.100 -0.088 0.000 1.142 134 T CB 1.270 70.069 68.868 -0.115 0.000 0.947 134 T HN 0.278 nan 8.240 nan 0.000 0.544 135 Q N 1.699 121.466 119.800 -0.055 0.000 2.267 135 Q HA 0.402 4.744 4.340 0.003 0.000 0.255 135 Q C -0.518 175.461 176.000 -0.035 0.000 0.923 135 Q CA -0.183 55.598 55.803 -0.036 0.000 0.925 135 Q CB 1.222 29.956 28.738 -0.006 0.000 1.195 135 Q HN 0.725 nan 8.270 nan 0.000 0.417 136 c N 1.809 120.390 118.600 -0.031 0.000 2.971 136 c HA 0.632 5.204 4.570 0.003 0.000 0.310 136 c C -0.537 173.557 174.090 0.007 0.000 1.285 136 c CA -0.890 55.423 56.329 -0.027 0.000 1.593 136 c CB 1.484 43.956 42.510 -0.063 0.000 2.076 136 c HN 0.764 nan 8.230 nan 0.000 0.472 137 L N 2.160 123.395 121.223 0.020 0.000 2.313 137 L HA 0.732 5.074 4.340 0.003 0.000 0.283 137 L C -0.840 176.043 176.870 0.021 0.000 1.013 137 L CA -0.028 54.837 54.840 0.042 0.000 0.816 137 L CB 0.431 42.538 42.059 0.079 0.000 1.236 137 L HN 0.579 nan 8.230 nan 0.000 0.419 138 I N 4.139 124.706 120.570 -0.005 0.000 2.474 138 I HA 0.624 4.796 4.170 0.003 0.000 0.294 138 I C -0.355 175.731 176.117 -0.053 0.000 1.005 138 I CA -0.393 60.901 61.300 -0.010 0.000 1.113 138 I CB 2.034 40.033 38.000 -0.002 0.000 1.289 138 I HN 0.739 nan 8.210 nan 0.000 0.436 139 S N 3.250 118.915 115.700 -0.058 0.000 2.564 139 S HA 1.003 5.475 4.470 0.003 0.000 0.274 139 S C -0.550 173.939 174.600 -0.185 0.000 1.124 139 S CA -0.768 57.326 58.200 -0.176 0.000 0.869 139 S CB 2.519 65.576 63.200 -0.238 0.000 1.105 139 S HN 1.112 nan 8.310 nan 0.000 0.472 140 G N -0.200 108.405 108.800 -0.325 0.000 2.328 140 G HA2 0.405 4.367 3.960 0.003 0.000 0.295 140 G HA3 0.405 4.367 3.960 0.003 0.000 0.295 140 G C -1.403 173.295 174.900 -0.336 0.000 1.413 140 G CA -0.807 44.129 45.100 -0.272 0.000 0.817 140 G HN 0.639 nan 8.290 nan 0.000 0.546 141 W N 1.263 122.538 121.300 -0.041 0.000 3.067 141 W HA 0.396 5.060 4.660 0.006 0.000 0.417 141 W C 1.021 177.591 176.519 0.085 0.000 1.029 141 W CA -0.136 57.156 57.345 -0.089 0.000 1.992 141 W CB 0.860 30.085 29.460 -0.392 0.000 1.122 141 W HN 0.793 nan 8.180 nan 0.000 0.681 142 G N 1.118 110.090 108.800 0.287 0.000 2.621 142 G HA2 -0.047 3.915 3.960 0.003 0.000 0.271 142 G HA3 -0.047 3.915 3.960 0.003 0.000 0.271 142 G C 0.058 175.002 174.900 0.074 0.000 1.236 142 G CA -0.446 44.838 45.100 0.307 0.000 0.958 142 G HN -0.048 nan 8.290 nan 0.000 0.512 143 N N -0.784 117.816 118.700 -0.167 0.000 2.293 143 N HA -0.036 4.706 4.740 0.003 0.000 0.253 143 N C 1.487 176.863 175.510 -0.223 0.000 1.248 143 N CA 0.872 53.589 53.050 -0.554 0.000 0.845 143 N CB 0.877 39.073 38.487 -0.485 0.000 1.073 143 N HN 0.492 nan 8.380 nan 0.000 0.464 144 T N -0.816 113.612 114.554 -0.210 0.000 3.054 144 T HA 0.237 4.589 4.350 0.003 0.000 0.255 144 T C 0.109 174.763 174.700 -0.077 0.000 1.035 144 T CA -0.024 62.015 62.100 -0.101 0.000 0.941 144 T CB 0.185 69.012 68.868 -0.069 0.000 1.026 144 T HN 0.198 nan 8.240 nan 0.000 0.533 145 K N 1.883 122.224 120.400 -0.098 0.000 2.221 145 K HA 0.459 4.781 4.320 0.003 0.000 0.258 145 K C 1.014 177.591 176.600 -0.038 0.000 0.944 145 K CA -0.244 56.008 56.287 -0.057 0.000 0.823 145 K CB 1.946 34.412 32.500 -0.056 0.000 1.113 145 K HN 0.207 nan 8.250 nan 0.000 0.431 146 S N 0.043 115.734 115.700 -0.015 0.000 2.436 146 S HA 0.037 4.509 4.470 0.003 0.000 0.228 146 S C 0.525 175.128 174.600 0.005 0.000 1.014 146 S CA 0.226 58.427 58.200 0.001 0.000 0.950 146 S CB 0.192 63.397 63.200 0.008 0.000 0.784 146 S HN 0.363 nan 8.310 nan 0.000 0.504 147 S N 0.789 116.489 115.700 -0.000 0.000 2.605 147 S HA 0.725 5.197 4.470 0.003 0.000 0.308 147 S C 0.177 174.777 174.600 0.001 0.000 1.113 147 S CA -0.233 57.970 58.200 0.005 0.000 1.049 147 S CB 1.187 64.392 63.200 0.007 0.000 1.001 147 S HN 1.116 nan 8.310 nan 0.000 0.480 148 G N 2.230 111.034 108.800 0.007 0.000 2.627 148 G HA2 0.023 3.984 3.960 0.003 0.000 0.214 148 G HA3 0.023 3.984 3.960 0.003 0.000 0.214 148 G C -0.444 174.453 174.900 -0.005 0.000 1.331 148 G CA -0.368 44.737 45.100 0.009 0.000 0.891 148 G HN 1.381 nan 8.290 nan 0.000 0.539 149 T N -3.445 111.108 114.554 -0.001 0.000 2.912 149 T HA 0.795 5.146 4.350 0.003 0.000 0.299 149 T C -0.471 174.203 174.700 -0.044 0.000 1.052 149 T CA 0.371 62.448 62.100 -0.039 0.000 0.996 149 T CB 2.026 70.949 68.868 0.091 0.000 1.070 149 T HN 2.173 nan 8.240 nan 0.000 0.465 150 S N 1.837 117.429 115.700 -0.180 0.000 2.614 150 S HA 0.468 4.939 4.470 0.003 0.000 0.259 150 S C -1.878 172.603 174.600 -0.198 0.000 1.118 150 S CA -0.726 57.424 58.200 -0.083 0.000 1.065 150 S CB 0.286 63.458 63.200 -0.047 0.000 1.121 150 S HN 0.650 nan 8.310 nan 0.000 0.458 151 Y N 5.048 125.383 120.300 0.059 0.000 2.326 151 Y HA 0.482 5.034 4.550 0.004 0.000 0.337 151 Y C -1.508 174.437 175.900 0.075 0.000 1.023 151 Y CA -1.452 56.694 58.100 0.078 0.000 1.143 151 Y CB 1.015 39.529 38.460 0.089 0.000 1.183 151 Y HN 0.483 nan 8.280 nan 0.000 0.485 152 P HA 0.165 nan 4.420 nan 0.000 0.279 152 P C -0.555 176.873 177.300 0.214 0.000 1.252 152 P CA -0.312 62.883 63.100 0.159 0.000 0.811 152 P CB 1.809 33.575 31.700 0.111 0.000 1.035 153 D N -0.544 119.959 120.400 0.172 0.000 2.366 153 D HA 0.058 4.700 4.640 0.003 0.000 0.205 153 D C 0.722 177.179 176.300 0.261 0.000 1.022 153 D CA 0.586 54.678 54.000 0.153 0.000 0.868 153 D CB 0.510 41.361 40.800 0.084 0.000 0.953 153 D HN 0.247 nan 8.370 nan 0.000 0.514 154 V N -0.517 119.556 119.914 0.265 0.000 2.850 154 V HA 0.449 4.571 4.120 0.003 0.000 0.315 154 V C 0.047 176.215 176.094 0.124 0.000 1.064 154 V CA -1.287 61.174 62.300 0.268 0.000 0.979 154 V CB 1.977 33.872 31.823 0.119 0.000 1.039 154 V HN -0.167 nan 8.190 nan 0.000 0.452 155 L N 3.344 124.502 121.223 -0.107 0.000 2.455 155 L HA 0.377 4.719 4.340 0.003 0.000 0.272 155 L C 0.236 176.861 176.870 -0.409 0.000 1.174 155 L CA 0.736 55.170 54.840 -0.677 0.000 0.869 155 L CB -0.101 41.519 42.059 -0.731 0.000 1.130 155 L HN 0.726 nan 8.230 nan 0.000 0.474 156 K N 3.992 124.131 120.400 -0.435 0.000 2.156 156 K HA 0.502 4.824 4.320 0.003 0.000 0.254 156 K C -1.040 175.313 176.600 -0.412 0.000 0.950 156 K CA -0.420 55.666 56.287 -0.335 0.000 0.849 156 K CB 1.678 34.047 32.500 -0.219 0.000 1.100 156 K HN 0.591 nan 8.250 nan 0.000 0.434 157 c N 1.947 120.198 118.600 -0.583 0.000 2.614 157 c HA 0.683 5.255 4.570 0.003 0.000 0.320 157 c C -0.909 172.784 174.090 -0.662 0.000 1.200 157 c CA -0.800 55.113 56.329 -0.694 0.000 1.700 157 c CB 1.215 43.139 42.510 -0.976 0.000 2.275 157 c HN 0.736 nan 8.230 nan 0.000 0.492 158 L N 2.762 123.820 121.223 -0.276 0.000 2.464 158 L HA 0.531 4.873 4.340 0.003 0.000 0.266 158 L C -1.072 175.862 176.870 0.107 0.000 0.965 158 L CA -0.225 54.604 54.840 -0.017 0.000 0.833 158 L CB 1.288 43.362 42.059 0.025 0.000 1.296 158 L HN 0.639 nan 8.230 nan 0.000 0.405 159 K N 4.390 124.926 120.400 0.226 0.000 2.234 159 K HA 0.857 5.179 4.320 0.003 0.000 0.277 159 K C -0.896 175.837 176.600 0.222 0.000 1.038 159 K CA -0.389 56.017 56.287 0.198 0.000 0.888 159 K CB 1.581 34.206 32.500 0.209 0.000 1.091 159 K HN 0.701 nan 8.250 nan 0.000 0.467 160 A N 4.291 127.177 122.820 0.109 0.000 2.520 160 A HA 0.610 4.932 4.320 0.003 0.000 0.298 160 A C -2.803 174.720 177.584 -0.102 0.000 1.051 160 A CA -1.566 50.476 52.037 0.009 0.000 0.690 160 A CB 1.534 20.547 19.000 0.021 0.000 1.281 160 A HN 0.453 nan 8.150 nan 0.000 0.402 161 P HA 0.519 nan 4.420 nan 0.000 0.287 161 P C -0.664 176.554 177.300 -0.137 0.000 1.270 161 P CA -0.376 62.626 63.100 -0.163 0.000 0.844 161 P CB 1.088 32.682 31.700 -0.178 0.000 1.068 162 I N 2.232 122.735 120.570 -0.111 0.000 2.496 162 I HA 0.145 4.317 4.170 0.003 0.000 0.285 162 I C 0.767 176.853 176.117 -0.050 0.000 1.080 162 I CA -0.415 60.839 61.300 -0.077 0.000 1.404 162 I CB 0.219 38.081 38.000 -0.229 0.000 1.403 162 I HN 0.112 nan 8.210 nan 0.000 0.539 163 L N 5.349 126.582 121.223 0.018 0.000 2.379 163 L HA 0.350 4.692 4.340 0.003 0.000 0.269 163 L C 0.638 177.523 176.870 0.026 0.000 1.084 163 L CA -0.631 54.213 54.840 0.007 0.000 0.802 163 L CB 1.360 43.431 42.059 0.020 0.000 1.175 163 L HN 0.655 nan 8.230 nan 0.000 0.448 164 S N -0.810 114.896 115.700 0.010 0.000 2.585 164 S HA 0.063 4.535 4.470 0.003 0.000 0.273 164 S C 0.422 175.046 174.600 0.040 0.000 1.339 164 S CA -0.741 57.469 58.200 0.016 0.000 1.028 164 S CB 1.119 64.321 63.200 0.005 0.000 0.906 164 S HN 0.573 nan 8.310 nan 0.000 0.528 165 D N 1.844 122.274 120.400 0.050 0.000 2.117 165 D HA -0.118 4.524 4.640 0.003 0.000 0.197 165 D C 2.323 178.654 176.300 0.051 0.000 0.987 165 D CA 1.890 55.929 54.000 0.066 0.000 0.829 165 D CB -0.709 40.132 40.800 0.068 0.000 0.961 165 D HN 0.745 nan 8.370 nan 0.000 0.460 166 S N 0.534 116.255 115.700 0.034 0.000 2.356 166 S HA -0.188 4.283 4.470 0.003 0.000 0.223 166 S C 2.149 176.761 174.600 0.019 0.000 1.032 166 S CA 1.850 60.065 58.200 0.026 0.000 1.005 166 S CB -0.625 62.586 63.200 0.017 0.000 0.867 166 S HN 0.300 nan 8.310 nan 0.000 0.449 167 S N 0.631 116.339 115.700 0.015 0.000 2.383 167 S HA -0.119 4.353 4.470 0.003 0.000 0.227 167 S C 2.156 176.757 174.600 0.001 0.000 1.026 167 S CA 0.836 59.039 58.200 0.005 0.000 0.981 167 S CB -1.378 61.823 63.200 0.002 0.000 0.818 167 S HN 0.695 nan 8.310 nan 0.000 0.472 168 c N 2.155 120.765 118.600 0.017 0.000 2.453 168 c HA 0.062 4.634 4.570 0.003 0.000 0.277 168 c C 2.738 176.827 174.090 -0.002 0.000 1.262 168 c CA 1.153 57.491 56.329 0.014 0.000 1.718 168 c CB -1.201 41.349 42.510 0.068 0.000 2.031 168 c HN 0.671 nan 8.230 nan 0.000 0.480 169 K N 1.195 121.616 120.400 0.034 0.000 2.026 169 K HA -0.131 4.191 4.320 0.003 0.000 0.208 169 K C 2.233 178.835 176.600 0.002 0.000 1.048 169 K CA 1.994 58.306 56.287 0.040 0.000 0.929 169 K CB -0.385 32.150 32.500 0.057 0.000 0.713 169 K HN 0.699 nan 8.250 nan 0.000 0.439 170 S N 0.822 116.521 115.700 -0.002 0.000 2.399 170 S HA -0.096 4.376 4.470 0.003 0.000 0.231 170 S C 2.161 176.742 174.600 -0.031 0.000 1.022 170 S CA 1.009 59.203 58.200 -0.010 0.000 0.983 170 S CB -0.152 63.045 63.200 -0.004 0.000 0.803 170 S HN 0.315 nan 8.310 nan 0.000 0.480 171 A N 1.493 124.282 122.820 -0.053 0.000 1.997 171 A HA 0.252 4.574 4.320 0.003 0.000 0.212 171 A C 2.333 179.834 177.584 -0.138 0.000 1.178 171 A CA 1.023 53.014 52.037 -0.076 0.000 0.698 171 A CB -0.470 18.491 19.000 -0.066 0.000 0.842 171 A HN 0.728 nan 8.150 nan 0.000 0.458 172 S N -2.796 112.769 115.700 -0.224 0.000 2.497 172 S HA 0.172 4.644 4.470 0.003 0.000 0.221 172 S C 0.949 175.373 174.600 -0.293 0.000 1.037 172 S CA 1.105 59.043 58.200 -0.438 0.000 0.920 172 S CB 0.082 62.661 63.200 -1.035 0.000 0.800 172 S HN 1.200 nan 8.310 nan 0.000 0.505 173 S N -0.354 115.277 115.700 -0.115 0.000 3.361 173 S HA -0.147 4.325 4.470 0.003 0.000 0.288 173 S C -0.294 174.393 174.600 0.146 0.000 1.269 173 S CA 0.194 58.401 58.200 0.012 0.000 0.976 173 S CB -2.217 60.989 63.200 0.010 0.000 1.162 173 S HN 0.634 nan 8.310 nan 0.000 0.643 174 Y N 0.843 121.204 120.300 0.101 0.000 2.330 174 Y HA 0.540 5.092 4.550 0.003 0.000 0.341 174 Y C 1.145 177.142 175.900 0.162 0.000 1.278 174 Y CA -0.832 57.380 58.100 0.188 0.000 1.453 174 Y CB 0.379 38.959 38.460 0.201 0.000 1.342 174 Y HN 0.294 nan 8.280 nan 0.000 0.590 175 I N 4.403 125.193 120.570 0.367 0.000 2.390 175 I HA 0.296 4.468 4.170 0.003 0.000 0.283 175 I C -0.536 175.732 176.117 0.252 0.000 1.016 175 I CA -0.447 60.983 61.300 0.216 0.000 1.151 175 I CB 0.399 38.467 38.000 0.112 0.000 1.293 175 I HN 0.410 nan 8.210 nan 0.000 0.458 176 I N 3.252 123.960 120.570 0.230 0.000 2.607 176 I HA 0.681 4.853 4.170 0.003 0.000 0.305 176 I C 0.344 176.549 176.117 0.147 0.000 0.995 176 I CA -0.333 61.102 61.300 0.224 0.000 1.148 176 I CB 2.040 40.153 38.000 0.189 0.000 1.323 176 I HN 0.432 nan 8.210 nan 0.000 0.461 177 T N 0.156 114.792 114.554 0.137 0.000 2.910 177 T HA 0.269 4.620 4.350 0.003 0.000 0.279 177 T C 1.128 175.885 174.700 0.095 0.000 0.989 177 T CA -0.073 62.083 62.100 0.094 0.000 0.968 177 T CB 1.359 70.272 68.868 0.074 0.000 1.135 177 T HN 0.807 nan 8.240 nan 0.000 0.562 178 S N 0.191 115.931 115.700 0.066 0.000 2.507 178 S HA -0.071 4.401 4.470 0.003 0.000 0.235 178 S C 1.051 175.694 174.600 0.071 0.000 0.988 178 S CA 0.281 58.516 58.200 0.058 0.000 0.944 178 S CB -0.660 62.554 63.200 0.024 0.000 0.762 178 S HN 0.703 nan 8.310 nan 0.000 0.526 179 N N 0.894 119.648 118.700 0.089 0.000 2.268 179 N HA 0.362 5.104 4.740 0.003 0.000 0.204 179 N C -0.312 175.317 175.510 0.197 0.000 1.124 179 N CA 0.276 53.407 53.050 0.133 0.000 0.838 179 N CB 0.211 38.791 38.487 0.155 0.000 0.994 179 N HN 0.542 nan 8.380 nan 0.000 0.489 180 M N 0.164 119.869 119.600 0.175 0.000 2.619 180 M HA 0.495 4.976 4.480 0.003 0.000 0.297 180 M C -1.332 175.091 176.300 0.206 0.000 1.229 180 M CA -1.069 54.311 55.300 0.134 0.000 0.860 180 M CB 2.623 35.291 32.600 0.113 0.000 1.741 180 M HN -0.056 nan 8.290 nan 0.000 0.462 181 F N -0.994 119.010 119.950 0.090 0.000 2.619 181 F HA 0.807 5.334 4.527 0.001 0.000 0.308 181 F C -1.567 174.292 175.800 0.097 0.000 1.097 181 F CA -1.370 56.677 58.000 0.078 0.000 0.953 181 F CB 0.652 39.695 39.000 0.070 0.000 1.287 181 F HN 0.550 nan 8.300 nan 0.000 0.446 182 c N 2.287 121.072 118.600 0.308 0.000 2.364 182 c HA 0.945 5.517 4.570 0.003 0.000 0.356 182 c C 0.185 174.494 174.090 0.364 0.000 1.201 182 c CA -0.181 56.275 56.329 0.212 0.000 2.227 182 c CB 0.556 43.144 42.510 0.129 0.000 2.387 182 c HN 1.117 nan 8.230 nan 0.000 0.546 183 A N 1.803 124.821 122.820 0.331 0.000 2.530 183 A HA 0.631 4.953 4.320 0.003 0.000 0.279 183 A C -1.436 176.225 177.584 0.129 0.000 1.109 183 A CA -0.388 51.768 52.037 0.198 0.000 0.763 183 A CB 0.217 19.283 19.000 0.111 0.000 1.257 183 A HN 0.761 nan 8.150 nan 0.000 0.424 184 Y N 2.567 122.901 120.300 0.056 0.000 2.327 184 Y HA 0.332 4.882 4.550 0.000 0.000 0.336 184 Y C 1.341 177.256 175.900 0.024 0.000 1.035 184 Y CA -0.568 57.554 58.100 0.036 0.000 1.165 184 Y CB 1.052 39.530 38.460 0.031 0.000 1.181 184 Y HN 0.628 nan 8.280 nan 0.000 0.494 185 L N 1.950 123.244 121.223 0.119 0.000 2.275 185 L HA -0.158 4.184 4.340 0.003 0.000 0.215 185 L C 1.933 178.845 176.870 0.071 0.000 1.119 185 L CA 1.197 56.075 54.840 0.063 0.000 0.790 185 L CB -0.239 41.835 42.059 0.026 0.000 0.919 185 L HN 0.755 nan 8.230 nan 0.000 0.443 186 E N 0.751 121.016 120.200 0.108 0.000 2.482 186 E HA 0.089 4.441 4.350 0.003 0.000 0.196 186 E C 0.811 177.447 176.600 0.060 0.000 1.047 186 E CA 0.448 56.891 56.400 0.072 0.000 0.869 186 E CB -0.097 29.646 29.700 0.071 0.000 0.836 186 E HN 0.284 nan 8.360 nan 0.000 0.520 187 G N 2.166 111.021 108.800 0.093 0.000 3.396 187 G HA2 -0.275 3.687 3.960 0.003 0.000 0.682 187 G HA3 -0.275 3.687 3.960 0.003 0.000 0.682 187 G C -0.694 174.226 174.900 0.032 0.000 0.924 187 G CA -0.117 45.026 45.100 0.071 0.000 0.770 187 G HN 0.258 nan 8.290 nan 0.000 0.484 188 K N 0.540 120.938 120.400 -0.004 0.000 7.219 188 K HA -0.017 4.304 4.320 0.003 0.000 0.683 188 K C -0.261 176.434 176.600 0.159 0.000 2.548 188 K CA 1.598 57.904 56.287 0.033 0.000 1.868 188 K CB -0.070 32.374 32.500 -0.094 0.000 1.932 188 K HN 1.174 nan 8.250 nan 0.000 0.297 189 D N -0.206 120.272 120.400 0.129 0.000 2.807 189 D HA 0.232 4.873 4.640 0.003 0.000 0.279 189 D C -1.075 175.296 176.300 0.118 0.000 1.247 189 D CA 0.179 54.269 54.000 0.151 0.000 0.749 189 D CB 1.083 41.955 40.800 0.121 0.000 1.264 189 D HN 0.356 nan 8.370 nan 0.000 0.421 190 S N -0.353 115.433 115.700 0.143 0.000 2.681 190 S HA 0.779 5.251 4.470 0.003 0.000 0.270 190 S C 0.147 174.796 174.600 0.082 0.000 1.209 190 S CA -0.457 57.816 58.200 0.121 0.000 0.988 190 S CB 1.510 64.821 63.200 0.184 0.000 1.006 190 S HN 0.749 nan 8.310 nan 0.000 0.558 191 c N -0.394 118.257 118.600 0.085 0.000 3.292 191 c HA 0.460 5.032 4.570 0.003 0.000 0.369 191 c C -1.060 173.108 174.090 0.130 0.000 1.664 191 c CA -0.503 55.874 56.329 0.080 0.000 1.204 191 c CB 1.148 43.683 42.510 0.041 0.000 1.978 191 c HN 0.970 nan 8.230 nan 0.000 0.435 192 Q N 0.466 120.353 119.800 0.145 0.000 2.269 192 Q HA 0.349 4.691 4.340 0.003 0.000 0.300 192 Q C 1.002 177.200 176.000 0.330 0.000 1.070 192 Q CA 1.940 57.878 55.803 0.226 0.000 0.957 192 Q CB 0.381 29.264 28.738 0.243 0.000 1.131 192 Q HN 1.730 nan 8.270 nan 0.000 0.377 193 G N 4.577 113.574 108.800 0.328 0.000 2.232 193 G HA2 -0.206 3.756 3.960 0.003 0.000 0.226 193 G HA3 -0.206 3.756 3.960 0.003 0.000 0.226 193 G C 0.433 175.565 174.900 0.386 0.000 0.996 193 G CA 0.254 45.594 45.100 0.400 0.000 0.626 193 G HN 0.657 nan 8.290 nan 0.000 0.509 194 D N 0.987 121.554 120.400 0.279 0.000 2.354 194 D HA 0.208 4.850 4.640 0.003 0.000 0.209 194 D C 1.350 177.765 176.300 0.192 0.000 1.015 194 D CA 0.657 54.793 54.000 0.226 0.000 0.867 194 D CB 0.146 41.043 40.800 0.162 0.000 0.933 194 D HN 0.350 nan 8.370 nan 0.000 0.520 195 S N -0.355 115.462 115.700 0.196 0.000 2.573 195 S HA 0.244 4.716 4.470 0.003 0.000 0.297 195 S C 1.589 176.226 174.600 0.060 0.000 1.280 195 S CA 0.931 59.237 58.200 0.176 0.000 1.061 195 S CB 0.763 64.142 63.200 0.298 0.000 0.812 195 S HN 0.488 nan 8.310 nan 0.000 0.500 196 G N 2.165 110.987 108.800 0.037 0.000 2.253 196 G HA2 -0.210 3.752 3.960 0.003 0.000 0.251 196 G HA3 -0.210 3.752 3.960 0.003 0.000 0.251 196 G C 0.476 175.417 174.900 0.068 0.000 0.998 196 G CA 0.072 45.170 45.100 -0.002 0.000 0.621 196 G HN 1.156 nan 8.290 nan 0.000 0.524 197 G N 0.961 109.828 108.800 0.112 0.000 2.667 197 G HA2 0.539 4.501 3.960 0.003 0.000 0.250 197 G HA3 0.539 4.501 3.960 0.003 0.000 0.250 197 G C -1.721 173.267 174.900 0.147 0.000 1.212 197 G CA -0.026 45.154 45.100 0.133 0.000 0.874 197 G HN 0.412 nan 8.290 nan 0.000 0.561 198 P HA 0.347 nan 4.420 nan 0.000 0.281 198 P C -0.904 176.465 177.300 0.115 0.000 1.249 198 P CA -0.430 62.764 63.100 0.156 0.000 0.810 198 P CB 1.956 33.810 31.700 0.256 0.000 1.008 199 V N 3.337 123.296 119.914 0.075 0.000 2.380 199 V HA 0.191 4.313 4.120 0.003 0.000 0.286 199 V C 0.135 176.238 176.094 0.016 0.000 1.015 199 V CA -0.639 61.667 62.300 0.010 0.000 0.834 199 V CB 1.803 33.600 31.823 -0.043 0.000 1.009 199 V HN 0.274 nan 8.190 nan 0.000 0.428 200 V N 4.101 124.018 119.914 0.005 0.000 2.398 200 V HA 0.530 4.652 4.120 0.003 0.000 0.286 200 V C -0.177 175.900 176.094 -0.028 0.000 1.026 200 V CA -0.313 61.965 62.300 -0.036 0.000 0.868 200 V CB 1.652 33.442 31.823 -0.055 0.000 0.982 200 V HN 0.973 nan 8.190 nan 0.000 0.443 201 c N 2.437 121.008 118.600 -0.049 0.000 2.482 201 c HA 0.573 5.145 4.570 0.003 0.000 0.317 201 c C 0.852 174.913 174.090 -0.049 0.000 1.197 201 c CA -0.835 55.463 56.329 -0.052 0.000 1.432 201 c CB 0.753 43.211 42.510 -0.087 0.000 2.062 201 c HN 0.995 nan 8.230 nan 0.000 0.471 202 S N 1.036 116.715 115.700 -0.034 0.000 3.641 202 S HA -0.119 4.353 4.470 0.003 0.000 0.346 202 S C 1.213 175.796 174.600 -0.029 0.000 1.074 202 S CA 1.681 59.863 58.200 -0.029 0.000 1.026 202 S CB -1.497 61.681 63.200 -0.036 0.000 0.908 202 S HN 2.553 nan 8.310 nan 0.000 0.479 203 G N -0.550 108.233 108.800 -0.027 0.000 2.168 203 G HA2 -0.342 3.620 3.960 0.003 0.000 0.257 203 G HA3 -0.342 3.620 3.960 0.003 0.000 0.257 203 G C 0.002 174.858 174.900 -0.074 0.000 0.997 203 G CA 1.034 46.112 45.100 -0.036 0.000 0.708 203 G HN 0.592 nan 8.290 nan 0.000 0.520 210 Q N 2.305 122.127 119.800 0.038 0.000 2.392 210 Q HA 0.505 4.847 4.340 0.003 0.000 0.219 210 Q C 0.598 176.768 176.000 0.284 0.000 0.895 210 Q CA 0.836 56.693 55.803 0.090 0.000 0.929 210 Q CB 1.766 30.485 28.738 -0.031 0.000 1.077 210 Q HN 0.768 nan 8.270 nan 0.000 0.532 211 G N 0.078 109.047 108.800 0.281 0.000 2.695 211 G HA2 0.683 4.645 3.960 0.003 0.000 0.290 211 G HA3 0.683 4.645 3.960 0.003 0.000 0.290 211 G C -1.382 173.640 174.900 0.202 0.000 1.410 211 G CA -0.566 44.738 45.100 0.340 0.000 0.844 211 G HN 0.016 nan 8.290 nan 0.000 0.478 212 I N 0.596 121.284 120.570 0.196 0.000 2.499 212 I HA 0.248 4.420 4.170 0.003 0.000 0.288 212 I C -0.088 176.171 176.117 0.237 0.000 1.048 212 I CA -1.066 60.341 61.300 0.179 0.000 1.062 212 I CB 2.426 40.493 38.000 0.112 0.000 1.238 212 I HN 0.148 nan 8.210 nan 0.000 0.426 213 V N 5.127 125.201 119.914 0.266 0.000 2.475 213 V HA -0.036 4.086 4.120 0.003 0.000 0.292 213 V C 0.864 177.009 176.094 0.085 0.000 1.003 213 V CA 0.778 63.191 62.300 0.188 0.000 1.120 213 V CB 0.660 32.608 31.823 0.208 0.000 0.937 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.242 120.889 115.700 -0.088 0.000 3.142 214 S HA 0.339 4.811 4.470 0.003 0.000 0.223 214 S C 0.055 174.738 174.600 0.138 0.000 0.939 214 S CA 0.021 58.297 58.200 0.125 0.000 0.826 214 S CB 0.512 63.788 63.200 0.126 0.000 0.823 214 S HN 0.873 nan 8.310 nan 0.000 0.612 215 W N -0.141 120.984 121.300 -0.291 0.000 2.923 215 W HA 0.651 5.317 4.660 0.011 0.000 0.373 215 W C -0.504 175.826 176.519 -0.314 0.000 1.205 215 W CA -0.515 56.659 57.345 -0.285 0.000 1.180 215 W CB 0.343 29.628 29.460 -0.292 0.000 1.477 215 W HN 0.587 nan 8.180 nan 0.000 0.581 216 G N 0.206 109.039 108.800 0.055 0.000 2.368 216 G HA2 0.406 4.368 3.960 0.003 0.000 0.293 216 G HA3 0.406 4.368 3.960 0.003 0.000 0.293 216 G C -2.002 172.996 174.900 0.163 0.000 1.467 216 G CA -0.260 44.787 45.100 -0.088 0.000 0.804 216 G HN 0.664 nan 8.290 nan 0.000 0.535 220 c N 0.962 119.599 118.600 0.060 0.000 3.206 220 c HA 0.790 5.362 4.570 0.003 0.000 0.206 220 c C -0.474 173.646 174.090 0.051 0.000 1.836 220 c CA -0.616 55.745 56.329 0.054 0.000 1.382 220 c CB -0.836 41.698 42.510 0.040 0.000 2.405 220 c HN 0.600 nan 8.230 nan 0.000 0.516 221 Q N 0.305 120.138 119.800 0.054 0.000 2.920 221 Q HA 0.144 4.486 4.340 0.003 0.000 0.255 221 Q C -1.092 174.929 176.000 0.035 0.000 0.976 221 Q CA -0.404 55.424 55.803 0.042 0.000 0.862 221 Q CB 0.965 29.730 28.738 0.045 0.000 1.952 221 Q HN 0.583 nan 8.270 nan 0.000 0.489 222 K N 1.747 122.161 120.400 0.023 0.000 2.448 222 K HA 0.067 4.389 4.320 0.003 0.000 0.278 222 K C 0.127 176.723 176.600 -0.008 0.000 1.009 222 K CA 0.382 56.678 56.287 0.015 0.000 0.995 222 K CB 0.255 32.761 32.500 0.010 0.000 0.917 222 K HN 0.587 nan 8.250 nan 0.000 0.481 223 N N 2.180 120.868 118.700 -0.019 0.000 2.708 223 N HA -0.164 4.578 4.740 0.003 0.000 0.251 223 N C -1.251 174.170 175.510 -0.149 0.000 1.123 223 N CA 1.051 54.059 53.050 -0.071 0.000 0.739 223 N CB -0.433 38.010 38.487 -0.073 0.000 1.113 223 N HN 0.561 nan 8.380 nan 0.000 0.561 224 K N -0.220 120.130 120.400 -0.083 0.000 2.920 224 K HA 0.297 4.619 4.320 0.003 0.000 0.175 224 K C -2.332 174.310 176.600 0.071 0.000 1.099 224 K CA -1.064 55.181 56.287 -0.071 0.000 0.939 224 K CB 2.182 34.708 32.500 0.043 0.000 1.148 224 K HN 0.140 nan 8.250 nan 0.000 0.613 225 P HA 0.114 nan 4.420 nan 0.000 0.275 225 P C 0.382 177.732 177.300 0.084 0.000 1.266 225 P CA -0.193 62.969 63.100 0.104 0.000 0.793 225 P CB 0.863 32.611 31.700 0.081 0.000 1.074 226 G N -0.753 108.058 108.800 0.019 0.000 2.503 226 G HA2 0.455 4.417 3.960 0.003 0.000 0.257 226 G HA3 0.455 4.417 3.960 0.003 0.000 0.257 226 G C -0.732 173.839 174.900 -0.549 0.000 1.214 226 G CA -0.411 44.522 45.100 -0.277 0.000 0.839 226 G HN 0.330 nan 8.290 nan 0.000 0.559 227 V N 1.534 120.795 119.914 -1.088 0.000 2.495 227 V HA 0.486 4.608 4.120 0.003 0.000 0.298 227 V C -1.027 174.325 176.094 -1.237 0.000 1.031 227 V CA -0.621 60.998 62.300 -1.135 0.000 0.871 227 V CB 1.079 31.777 31.823 -1.876 0.000 0.988 227 V HN 0.651 nan 8.190 nan 0.000 0.432 228 Y N 0.679 120.561 120.300 -0.696 0.000 2.499 228 Y HA 0.485 5.036 4.550 0.001 0.000 0.347 228 Y C 0.760 176.338 175.900 -0.538 0.000 0.987 228 Y CA -0.876 56.816 58.100 -0.680 0.000 1.044 228 Y CB 1.906 39.719 38.460 -1.078 0.000 1.245 228 Y HN 0.525 nan 8.280 nan 0.000 0.461 229 T N 2.666 117.176 114.554 -0.074 0.000 2.870 229 T HA 0.055 4.407 4.350 0.003 0.000 0.300 229 T C 0.053 174.873 174.700 0.200 0.000 0.989 229 T CA -0.465 61.679 62.100 0.074 0.000 1.139 229 T CB 0.155 69.066 68.868 0.071 0.000 0.920 229 T HN 0.380 nan 8.240 nan 0.000 0.537 230 K N 4.064 124.671 120.400 0.345 0.000 2.171 230 K HA 0.188 4.510 4.320 0.003 0.000 0.274 230 K C 1.085 177.945 176.600 0.434 0.000 1.110 230 K CA -0.324 56.247 56.287 0.473 0.000 0.952 230 K CB -0.128 32.605 32.500 0.389 0.000 1.309 230 K HN 0.392 nan 8.250 nan 0.000 0.414 231 V N 3.177 123.331 119.914 0.399 0.000 2.453 231 V HA -0.370 3.752 4.120 0.003 0.000 0.252 231 V C 2.358 178.625 176.094 0.290 0.000 1.068 231 V CA 1.986 64.511 62.300 0.375 0.000 1.070 231 V CB -1.037 30.934 31.823 0.246 0.000 0.664 231 V HN 0.996 nan 8.190 nan 0.000 0.461 232 c N 0.418 119.122 118.600 0.174 0.000 2.409 232 c HA -0.092 4.480 4.570 0.003 0.000 0.284 232 c C 2.196 176.306 174.090 0.032 0.000 1.354 232 c CA 0.749 57.130 56.329 0.086 0.000 1.787 232 c CB -1.692 40.840 42.510 0.037 0.000 1.900 232 c HN 0.580 nan 8.230 nan 0.000 0.520 233 N N -0.148 118.527 118.700 -0.041 0.000 2.467 233 N HA 0.076 4.818 4.740 0.003 0.000 0.184 233 N C 0.624 175.875 175.510 -0.431 0.000 1.106 233 N CA 0.853 53.733 53.050 -0.284 0.000 0.892 233 N CB -0.326 37.870 38.487 -0.485 0.000 0.969 233 N HN 0.767 nan 8.380 nan 0.000 0.454 234 Y N -1.230 119.155 120.300 0.141 0.000 2.500 234 Y HA 0.260 4.811 4.550 0.002 0.000 0.246 234 Y C 1.789 177.841 175.900 0.253 0.000 1.146 234 Y CA -0.299 57.946 58.100 0.243 0.000 1.230 234 Y CB 0.159 38.799 38.460 0.301 0.000 1.214 234 Y HN -0.209 nan 8.280 nan 0.000 0.526 235 V N 0.101 120.159 119.914 0.239 0.000 2.324 235 V HA -0.353 3.769 4.120 0.003 0.000 0.250 235 V C 2.360 178.527 176.094 0.121 0.000 1.060 235 V CA 2.534 64.924 62.300 0.151 0.000 1.042 235 V CB -0.984 30.888 31.823 0.081 0.000 0.650 235 V HN 0.595 nan 8.190 nan 0.000 0.450 236 S N -0.834 114.945 115.700 0.130 0.000 2.368 236 S HA -0.299 4.173 4.470 0.003 0.000 0.225 236 S C 1.694 176.378 174.600 0.140 0.000 1.030 236 S CA 1.569 59.831 58.200 0.103 0.000 0.999 236 S CB -0.928 62.329 63.200 0.096 0.000 0.844 236 S HN 0.733 nan 8.310 nan 0.000 0.459 237 W N 2.447 123.786 121.300 0.065 0.000 2.358 237 W HA 0.048 4.709 4.660 0.002 0.000 0.303 237 W C 1.799 178.323 176.519 0.008 0.000 1.208 237 W CA 1.060 58.443 57.345 0.063 0.000 1.274 237 W CB -0.514 29.054 29.460 0.180 0.000 1.138 237 W HN 0.259 nan 8.180 nan 0.000 0.515 238 I N 0.932 121.448 120.570 -0.090 0.000 2.127 238 I HA -0.370 3.802 4.170 0.003 0.000 0.241 238 I C 2.462 178.327 176.117 -0.419 0.000 1.075 238 I CA 1.905 62.968 61.300 -0.394 0.000 1.334 238 I CB -0.691 37.249 38.000 -0.099 0.000 1.040 238 I HN -0.052 nan 8.210 nan 0.000 0.405 239 K N 0.401 120.664 120.400 -0.228 0.000 2.057 239 K HA -0.217 4.105 4.320 0.003 0.000 0.207 239 K C 2.162 178.613 176.600 -0.248 0.000 1.049 239 K CA 1.397 57.554 56.287 -0.217 0.000 0.931 239 K CB -0.229 32.205 32.500 -0.111 0.000 0.714 239 K HN 0.435 nan 8.250 nan 0.000 0.440 240 Q N -0.002 119.670 119.800 -0.213 0.000 2.079 240 Q HA -0.105 4.237 4.340 0.003 0.000 0.200 240 Q C 2.080 177.914 176.000 -0.275 0.000 0.974 240 Q CA 1.634 57.327 55.803 -0.184 0.000 0.840 240 Q CB -0.091 28.588 28.738 -0.098 0.000 0.898 240 Q HN 0.318 nan 8.270 nan 0.000 0.430 241 T N 1.318 115.595 114.554 -0.462 0.000 2.777 241 T HA -0.069 4.283 4.350 0.003 0.000 0.266 241 T C 1.879 176.228 174.700 -0.585 0.000 1.040 241 T CA 0.831 62.609 62.100 -0.536 0.000 1.141 241 T CB -0.115 68.230 68.868 -0.871 0.000 0.868 241 T HN 0.198 nan 8.240 nan 0.000 0.444 242 I N 1.348 121.444 120.570 -0.790 0.000 2.394 242 I HA -0.135 4.037 4.170 0.003 0.000 0.251 242 I C 2.827 178.693 176.117 -0.419 0.000 1.136 242 I CA 0.873 61.579 61.300 -0.990 0.000 1.425 242 I CB -0.396 36.989 38.000 -1.025 0.000 1.079 242 I HN 0.192 nan 8.210 nan 0.000 0.425 243 A N 0.276 122.925 122.820 -0.286 0.000 2.015 243 A HA -0.130 4.191 4.320 0.003 0.000 0.219 243 A C 2.062 179.602 177.584 -0.073 0.000 1.163 243 A CA 1.775 53.729 52.037 -0.139 0.000 0.646 243 A CB -0.363 18.566 19.000 -0.118 0.000 0.806 243 A HN 0.506 nan 8.150 nan 0.000 0.448 244 S N -1.408 114.244 115.700 -0.080 0.000 2.754 244 S HA 0.328 4.800 4.470 0.003 0.000 0.247 244 S C 0.044 174.662 174.600 0.029 0.000 1.031 244 S CA -0.783 57.404 58.200 -0.021 0.000 1.014 244 S CB -0.078 63.105 63.200 -0.029 0.000 0.918 244 S HN 0.418 nan 8.310 nan 0.000 0.519 245 N N 0.000 118.752 118.700 0.086 0.000 1.763 245 N HA 0.000 4.742 4.740 0.003 0.000 0.220 245 N CA 0.000 53.182 53.050 0.219 0.000 0.885 245 N CB 0.000 38.672 38.487 0.308 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667