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 2zq1_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 0.000 176.092 176.117 -0.042 0.000 1.063 16 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 16 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 17 V N 4.434 124.340 119.914 -0.013 0.000 2.394 17 V HA 0.674 4.804 4.120 0.017 0.000 0.282 17 V C 1.134 177.231 176.094 0.004 0.000 1.031 17 V CA 0.572 62.866 62.300 -0.010 0.000 0.881 17 V CB 1.192 33.016 31.823 0.001 0.000 0.982 17 V HN 1.134 nan 8.190 nan 0.000 0.451 18 G N 3.657 112.454 108.800 -0.004 0.000 2.147 18 G HA2 -0.142 3.828 3.960 0.017 0.000 0.244 18 G HA3 -0.142 3.828 3.960 0.017 0.000 0.244 18 G C 0.458 175.373 174.900 0.025 0.000 1.005 18 G CA 0.133 45.233 45.100 0.001 0.000 0.713 18 G HN 1.265 nan 8.290 nan 0.000 0.515 19 G N -0.720 108.091 108.800 0.018 0.000 2.606 19 G HA2 0.868 4.838 3.960 0.017 0.000 0.262 19 G HA3 0.868 4.838 3.960 0.017 0.000 0.262 19 G C -0.329 174.626 174.900 0.091 0.000 1.394 19 G CA -0.382 44.735 45.100 0.028 0.000 1.044 19 G HN 1.346 nan 8.290 nan 0.000 0.553 20 Y N -3.210 117.070 120.300 -0.033 0.000 2.609 20 Y HA 0.671 5.216 4.550 -0.007 0.000 0.342 20 Y C -0.102 175.771 175.900 -0.045 0.000 1.058 20 Y CA -1.396 56.684 58.100 -0.033 0.000 1.055 20 Y CB 0.552 38.995 38.460 -0.027 0.000 1.292 20 Y HN 0.431 nan 8.280 nan 0.000 0.476 21 T N 1.653 116.238 114.554 0.052 0.000 2.817 21 T HA 0.046 4.406 4.350 0.017 0.000 0.295 21 T C 0.828 175.524 174.700 -0.008 0.000 0.958 21 T CA -0.130 61.953 62.100 -0.028 0.000 1.157 21 T CB 0.220 69.107 68.868 0.032 0.000 0.898 21 T HN 0.915 nan 8.240 nan 0.000 0.536 22 c N 2.644 121.150 118.600 -0.157 0.000 2.446 22 c HA 0.355 4.935 4.570 0.017 0.000 0.277 22 c C 1.701 175.802 174.090 0.018 0.000 1.275 22 c CA 0.374 56.639 56.329 -0.105 0.000 1.727 22 c CB -1.663 40.726 42.510 -0.202 0.000 2.010 22 c HN 1.269 nan 8.230 nan 0.000 0.486 23 G N -0.485 108.311 108.800 -0.008 0.000 2.784 23 G HA2 0.393 4.363 3.960 0.017 0.000 0.686 23 G HA3 0.393 4.363 3.960 0.017 0.000 0.686 23 G C -0.465 174.431 174.900 -0.006 0.000 1.156 23 G CA -0.498 44.609 45.100 0.012 0.000 0.757 23 G HN 1.036 nan 8.290 nan 0.000 0.642 24 A N 1.452 124.279 122.820 0.010 0.000 2.545 24 A HA 0.535 4.865 4.320 0.017 0.000 0.253 24 A C 1.372 178.959 177.584 0.005 0.000 1.074 24 A CA 1.216 53.263 52.037 0.017 0.000 0.760 24 A CB -0.577 18.440 19.000 0.028 0.000 1.005 24 A HN 2.181 nan 8.150 nan 0.000 0.506 25 N N 0.341 119.040 118.700 -0.001 0.000 2.741 25 N HA -0.238 4.512 4.740 0.017 0.000 0.251 25 N C 0.814 176.300 175.510 -0.041 0.000 1.112 25 N CA 1.256 54.297 53.050 -0.015 0.000 0.750 25 N CB -1.624 36.866 38.487 0.006 0.000 1.119 25 N HN 0.966 nan 8.380 nan 0.000 0.561 26 T N -4.048 110.473 114.554 -0.054 0.000 3.118 26 T HA 0.142 4.502 4.350 0.017 0.000 0.260 26 T C 0.626 175.259 174.700 -0.111 0.000 1.139 26 T CA 0.615 62.684 62.100 -0.052 0.000 1.085 26 T CB 0.366 69.220 68.868 -0.023 0.000 0.934 26 T HN 0.074 nan 8.240 nan 0.000 0.518 27 V N 3.464 123.251 119.914 -0.212 0.000 2.320 27 V HA 0.297 4.428 4.120 0.017 0.000 0.257 27 V C -1.712 174.060 176.094 -0.537 0.000 0.996 27 V CA -1.557 60.462 62.300 -0.469 0.000 0.928 27 V CB 1.126 32.639 31.823 -0.516 0.000 1.169 27 V HN 0.210 nan 8.190 nan 0.000 0.475 28 P HA -0.102 nan 4.420 nan 0.000 0.234 28 P C 0.946 178.208 177.300 -0.064 0.000 1.167 28 P CA 0.916 63.939 63.100 -0.129 0.000 0.763 28 P CB 0.027 31.720 31.700 -0.012 0.000 0.835 29 Y N -1.350 118.976 120.300 0.043 0.000 2.500 29 Y HA 0.352 4.917 4.550 0.026 0.000 0.270 29 Y C 1.200 177.139 175.900 0.065 0.000 1.134 29 Y CA -0.948 57.184 58.100 0.052 0.000 1.293 29 Y CB -1.100 37.386 38.460 0.043 0.000 1.063 29 Y HN -0.150 nan 8.280 nan 0.000 0.534 30 Q N 2.884 122.580 119.800 -0.173 0.000 2.297 30 Q HA 0.402 4.752 4.340 0.017 0.000 0.267 30 Q C -0.439 175.654 176.000 0.155 0.000 1.006 30 Q CA -0.442 55.358 55.803 -0.004 0.000 0.896 30 Q CB 1.277 29.899 28.738 -0.193 0.000 1.186 30 Q HN 0.352 nan 8.270 nan 0.000 0.392 31 V N 1.141 121.187 119.914 0.220 0.000 3.046 31 V HA 0.865 4.995 4.120 0.017 0.000 0.316 31 V C -0.708 175.564 176.094 0.296 0.000 1.104 31 V CA -0.471 61.965 62.300 0.227 0.000 1.006 31 V CB 1.979 33.881 31.823 0.131 0.000 1.058 31 V HN 0.804 nan 8.190 nan 0.000 0.440 32 S N 3.366 119.152 115.700 0.144 0.000 2.454 32 S HA 0.697 5.177 4.470 0.017 0.000 0.306 32 S C -0.682 173.840 174.600 -0.130 0.000 1.100 32 S CA -0.772 57.446 58.200 0.030 0.000 1.087 32 S CB 0.739 63.757 63.200 -0.304 0.000 1.019 32 S HN 0.840 nan 8.310 nan 0.000 0.480 33 L N 4.972 126.004 121.223 -0.319 0.000 2.276 33 L HA 0.528 4.878 4.340 0.017 0.000 0.286 33 L C 0.733 177.286 176.870 -0.529 0.000 1.061 33 L CA -0.678 53.865 54.840 -0.496 0.000 0.807 33 L CB 0.818 42.370 42.059 -0.846 0.000 1.177 33 L HN 0.707 nan 8.230 nan 0.000 0.429 38 G N 0.526 109.055 108.800 -0.451 0.000 2.218 38 G HA2 -0.062 3.908 3.960 0.017 0.000 0.216 38 G HA3 -0.062 3.908 3.960 0.017 0.000 0.216 38 G C -0.228 174.626 174.900 -0.078 0.000 0.994 38 G CA 0.547 45.509 45.100 -0.229 0.000 0.637 38 G HN 1.897 nan 8.290 nan 0.000 0.505 39 Y N -2.157 118.124 120.300 -0.031 0.000 2.662 39 Y HA 0.690 5.249 4.550 0.016 0.000 0.334 39 Y C -0.350 175.581 175.900 0.052 0.000 1.185 39 Y CA -1.331 56.762 58.100 -0.012 0.000 1.074 39 Y CB 0.117 38.568 38.460 -0.015 0.000 1.330 39 Y HN 0.461 nan 8.280 nan 0.000 0.458 40 H N 2.472 121.585 119.070 0.071 0.000 2.964 40 H HA 0.289 4.857 4.556 0.020 0.000 0.328 40 H C -0.154 175.324 175.328 0.251 0.000 1.030 40 H CA 0.512 56.560 56.048 -0.000 0.000 1.445 40 H CB 0.544 30.227 29.762 -0.132 0.000 1.449 40 H HN 0.681 nan 8.280 nan 0.000 0.581 41 F N 0.994 120.650 119.950 -0.489 0.000 2.871 41 F HA 0.445 4.984 4.527 0.020 0.000 0.344 41 F C -0.720 174.849 175.800 -0.386 0.000 1.078 41 F CA -0.842 56.983 58.000 -0.292 0.000 1.149 41 F CB -0.170 38.834 39.000 0.007 0.000 1.087 41 F HN 0.499 nan 8.300 nan 0.000 0.557 42 c N 0.628 118.575 118.600 -1.089 0.000 3.303 42 c HA 0.716 5.296 4.570 0.017 0.000 0.340 42 c C 0.624 174.523 174.090 -0.319 0.000 1.274 42 c CA -0.656 55.337 56.329 -0.561 0.000 1.234 42 c CB 1.106 43.293 42.510 -0.538 0.000 1.532 42 c HN 0.725 nan 8.230 nan 0.000 0.483 43 G N 0.309 109.118 108.800 0.015 0.000 2.522 43 G HA2 0.766 4.736 3.960 0.017 0.000 0.304 43 G HA3 0.766 4.736 3.960 0.017 0.000 0.304 43 G C -0.131 174.798 174.900 0.047 0.000 1.210 43 G CA 0.340 45.533 45.100 0.156 0.000 0.960 43 G HN 1.433 nan 8.290 nan 0.000 0.497 44 G N -1.728 107.135 108.800 0.104 0.000 2.608 44 G HA2 0.532 4.502 3.960 0.017 0.000 0.291 44 G HA3 0.532 4.502 3.960 0.017 0.000 0.291 44 G C -1.322 173.666 174.900 0.146 0.000 1.425 44 G CA -0.359 44.794 45.100 0.090 0.000 0.787 44 G HN 0.857 nan 8.290 nan 0.000 0.484 45 S N -0.446 115.343 115.700 0.149 0.000 2.561 45 S HA 0.482 4.962 4.470 0.017 0.000 0.303 45 S C -0.719 173.982 174.600 0.168 0.000 1.110 45 S CA -0.495 57.821 58.200 0.194 0.000 1.034 45 S CB 1.697 64.994 63.200 0.162 0.000 1.010 45 S HN 0.714 nan 8.310 nan 0.000 0.482 46 L N 4.833 126.171 121.223 0.192 0.000 2.418 46 L HA 0.388 4.738 4.340 0.017 0.000 0.274 46 L C 0.636 177.591 176.870 0.141 0.000 1.135 46 L CA 0.330 55.267 54.840 0.162 0.000 0.870 46 L CB 0.071 42.223 42.059 0.155 0.000 1.154 46 L HN 0.819 nan 8.230 nan 0.000 0.462 47 I N 0.963 121.615 120.570 0.136 0.000 4.070 47 I HA 0.434 4.614 4.170 0.017 0.000 0.328 47 I C -0.052 176.126 176.117 0.103 0.000 1.298 47 I CA -0.147 61.213 61.300 0.099 0.000 1.173 47 I CB -0.019 38.027 38.000 0.077 0.000 1.051 47 I HN 0.697 nan 8.210 nan 0.000 0.409 48 N N -0.333 118.453 118.700 0.143 0.000 3.339 48 N HA 0.092 4.842 4.740 0.017 0.000 0.275 48 N C 0.417 176.008 175.510 0.134 0.000 1.514 48 N CA -0.084 53.043 53.050 0.129 0.000 0.879 48 N CB 0.430 38.997 38.487 0.132 0.000 1.557 48 N HN -0.104 nan 8.380 nan 0.000 0.524 49 S N -1.547 114.216 115.700 0.106 0.000 2.507 49 S HA -0.119 4.362 4.470 0.017 0.000 0.235 49 S C 0.654 175.282 174.600 0.047 0.000 0.988 49 S CA 1.085 59.327 58.200 0.071 0.000 0.944 49 S CB -0.512 62.718 63.200 0.051 0.000 0.762 49 S HN 0.606 nan 8.310 nan 0.000 0.526 50 Q N -1.290 118.554 119.800 0.074 0.000 2.214 50 Q HA 0.303 4.653 4.340 0.017 0.000 0.229 50 Q C -1.084 174.749 176.000 -0.277 0.000 0.835 50 Q CA -0.170 55.571 55.803 -0.104 0.000 0.953 50 Q CB 0.584 29.261 28.738 -0.102 0.000 1.131 50 Q HN 0.629 nan 8.270 nan 0.000 0.501 51 W N 0.190 121.497 121.300 0.011 0.000 3.022 51 W HA 0.542 5.211 4.660 0.015 0.000 0.335 51 W C -1.030 175.502 176.519 0.022 0.000 1.133 51 W CA -0.663 56.686 57.345 0.007 0.000 1.219 51 W CB 1.545 30.998 29.460 -0.012 0.000 1.409 51 W HN -0.366 nan 8.180 nan 0.000 0.507 52 V N 3.376 123.457 119.914 0.279 0.000 2.604 52 V HA 0.535 4.665 4.120 0.017 0.000 0.305 52 V C -0.578 175.635 176.094 0.199 0.000 1.043 52 V CA -1.088 61.326 62.300 0.190 0.000 0.888 52 V CB 1.745 33.637 31.823 0.116 0.000 0.995 52 V HN 0.289 nan 8.190 nan 0.000 0.429 53 V N 3.643 123.650 119.914 0.155 0.000 2.427 53 V HA 0.726 4.856 4.120 0.017 0.000 0.286 53 V C 0.196 176.351 176.094 0.101 0.000 1.034 53 V CA 0.197 62.578 62.300 0.135 0.000 0.893 53 V CB 1.647 33.543 31.823 0.121 0.000 0.982 53 V HN 0.967 nan 8.190 nan 0.000 0.452 54 S N 2.742 118.488 115.700 0.077 0.000 2.840 54 S HA 0.857 5.337 4.470 0.017 0.000 0.307 54 S C -0.549 174.038 174.600 -0.022 0.000 1.180 54 S CA 0.040 58.254 58.200 0.023 0.000 0.846 54 S CB 1.709 64.910 63.200 0.002 0.000 1.233 54 S HN 1.097 nan 8.310 nan 0.000 0.548 55 A N 0.792 123.552 122.820 -0.101 0.000 2.363 55 A HA 0.692 5.022 4.320 0.017 0.000 0.270 55 A C 1.275 178.722 177.584 -0.228 0.000 1.121 55 A CA 0.238 52.168 52.037 -0.179 0.000 0.800 55 A CB 0.147 18.960 19.000 -0.311 0.000 1.052 55 A HN 1.336 nan 8.150 nan 0.000 0.493 56 A N 1.403 124.037 122.820 -0.310 0.000 1.948 56 A HA -0.209 4.121 4.320 0.017 0.000 0.220 56 A C 1.798 179.146 177.584 -0.393 0.000 1.177 56 A CA 1.921 53.636 52.037 -0.537 0.000 0.636 56 A CB -1.068 17.159 19.000 -1.288 0.000 0.815 56 A HN 1.119 nan 8.150 nan 0.000 0.449 57 H N -2.065 116.882 119.070 -0.204 0.000 2.545 57 H HA -0.035 4.531 4.556 0.017 0.000 0.282 57 H C 1.406 176.800 175.328 0.111 0.000 1.020 57 H CA 1.236 57.319 56.048 0.059 0.000 1.243 57 H CB -0.595 29.256 29.762 0.148 0.000 1.377 57 H HN 0.421 nan 8.280 nan 0.000 0.581 58 c N 1.008 119.521 118.600 -0.144 0.000 2.576 58 c HA 0.054 4.634 4.570 0.017 0.000 0.267 58 c C 1.062 175.268 174.090 0.192 0.000 1.364 58 c CA -0.569 55.795 56.329 0.058 0.000 1.723 58 c CB -2.180 40.297 42.510 -0.055 0.000 1.778 58 c HN 0.602 nan 8.230 nan 0.000 0.572 59 Y N 3.916 124.235 120.300 0.032 0.000 2.610 59 Y HA 0.301 4.861 4.550 0.017 0.000 0.332 59 Y C 0.445 176.359 175.900 0.023 0.000 1.201 59 Y CA 0.643 58.765 58.100 0.036 0.000 1.465 59 Y CB 0.126 38.588 38.460 0.003 0.000 1.283 59 Y HN 0.467 nan 8.280 nan 0.000 0.563 60 K N 2.800 122.583 120.400 -1.029 0.000 2.607 60 K HA 0.529 4.860 4.320 0.017 0.000 0.287 60 K C -1.431 174.656 176.600 -0.856 0.000 0.996 60 K CA -0.741 54.898 56.287 -1.081 0.000 0.876 60 K CB 0.876 32.992 32.500 -0.641 0.000 1.496 60 K HN 0.604 nan 8.250 nan 0.000 0.415 61 S N -0.476 114.891 115.700 -0.554 0.000 2.669 61 S HA 0.603 5.083 4.470 0.017 0.000 0.270 61 S C 0.907 175.392 174.600 -0.192 0.000 1.225 61 S CA 0.118 58.176 58.200 -0.237 0.000 0.991 61 S CB 0.785 63.926 63.200 -0.097 0.000 0.987 61 S HN 1.719 nan 8.310 nan 0.000 0.552 62 G N 0.346 109.079 108.800 -0.111 0.000 2.182 62 G HA2 -0.197 3.773 3.960 0.017 0.000 0.248 62 G HA3 -0.197 3.773 3.960 0.017 0.000 0.248 62 G C -0.150 174.685 174.900 -0.109 0.000 1.042 62 G CA 0.038 45.073 45.100 -0.109 0.000 0.775 62 G HN 0.786 nan 8.290 nan 0.000 0.501 63 I N 0.176 120.708 120.570 -0.063 0.000 2.474 63 I HA 0.286 4.467 4.170 0.017 0.000 0.287 63 I C 0.696 176.793 176.117 -0.032 0.000 1.048 63 I CA -0.158 61.139 61.300 -0.005 0.000 1.383 63 I CB 1.487 39.525 38.000 0.063 0.000 1.412 63 I HN 0.281 nan 8.210 nan 0.000 0.531 64 Q N 5.573 125.342 119.800 -0.053 0.000 2.316 64 Q HA 0.450 4.800 4.340 0.017 0.000 0.264 64 Q C -1.485 174.461 176.000 -0.090 0.000 0.987 64 Q CA -0.711 55.043 55.803 -0.082 0.000 0.852 64 Q CB 2.117 30.772 28.738 -0.138 0.000 1.287 64 Q HN 0.484 nan 8.270 nan 0.000 0.448 65 V N 4.822 124.704 119.914 -0.053 0.000 2.465 65 V HA 0.421 4.551 4.120 0.017 0.000 0.279 65 V C -0.145 175.950 176.094 0.002 0.000 1.045 65 V CA -0.324 61.956 62.300 -0.033 0.000 0.938 65 V CB 1.221 33.042 31.823 -0.004 0.000 0.986 65 V HN 0.728 nan 8.190 nan 0.000 0.467 66 R N 5.121 125.618 120.500 -0.006 0.000 2.388 66 R HA 0.654 5.004 4.340 0.017 0.000 0.314 66 R C -1.236 175.142 176.300 0.129 0.000 0.959 66 R CA -0.569 55.588 56.100 0.095 0.000 0.851 66 R CB 1.432 31.678 30.300 -0.091 0.000 1.168 66 R HN 0.534 nan 8.270 nan 0.000 0.472 70 E N 0.504 120.810 120.200 0.176 0.000 2.331 70 E HA 0.336 4.696 4.350 0.017 0.000 0.272 70 E C 0.112 176.898 176.600 0.309 0.000 1.036 70 E CA -0.133 56.391 56.400 0.207 0.000 0.864 70 E CB 2.493 32.272 29.700 0.132 0.000 1.035 70 E HN 0.230 nan 8.360 nan 0.000 0.408 71 D N 1.058 121.604 120.400 0.244 0.000 3.061 71 D HA -0.065 4.585 4.640 0.017 0.000 0.243 71 D C 0.018 176.527 176.300 0.348 0.000 1.572 71 D CA -0.091 54.079 54.000 0.283 0.000 1.269 71 D CB 0.198 41.082 40.800 0.140 0.000 1.023 71 D HN 0.236 nan 8.370 nan 0.000 0.280 72 N N 1.106 119.917 118.700 0.185 0.000 2.416 72 N HA 0.038 4.789 4.740 0.017 0.000 0.265 72 N C 1.109 176.633 175.510 0.023 0.000 1.195 72 N CA 0.026 53.153 53.050 0.129 0.000 0.943 72 N CB 0.478 39.014 38.487 0.082 0.000 1.115 72 N HN 0.418 nan 8.380 nan 0.000 0.481 73 I N 0.384 120.877 120.570 -0.127 0.000 3.291 73 I HA 0.078 4.258 4.170 0.017 0.000 0.279 73 I C 0.716 176.746 176.117 -0.144 0.000 1.294 73 I CA 0.386 61.505 61.300 -0.302 0.000 1.428 73 I CB -0.069 37.488 38.000 -0.738 0.000 1.070 73 I HN 0.217 nan 8.210 nan 0.000 0.478 74 N N 0.876 119.539 118.700 -0.062 0.000 2.236 74 N HA 0.227 4.977 4.740 0.017 0.000 0.196 74 N C -0.202 175.315 175.510 0.011 0.000 1.114 74 N CA 0.314 53.351 53.050 -0.021 0.000 0.859 74 N CB 1.614 40.097 38.487 -0.007 0.000 0.982 74 N HN 0.180 nan 8.380 nan 0.000 0.493 75 V N 1.373 121.300 119.914 0.022 0.000 2.588 75 V HA 0.320 4.450 4.120 0.017 0.000 0.304 75 V C 0.096 176.216 176.094 0.043 0.000 1.042 75 V CA -0.875 61.445 62.300 0.033 0.000 0.877 75 V CB 2.596 34.438 31.823 0.030 0.000 0.996 75 V HN -0.280 nan 8.190 nan 0.000 0.425 76 V N 4.554 124.492 119.914 0.040 0.000 2.405 76 V HA 0.207 4.337 4.120 0.017 0.000 0.264 76 V C 0.956 177.050 176.094 0.001 0.000 1.048 76 V CA 0.253 62.565 62.300 0.020 0.000 0.966 76 V CB 0.655 32.479 31.823 0.002 0.000 1.015 76 V HN 1.028 nan 8.190 nan 0.000 0.477 77 E N 3.438 123.637 120.200 -0.002 0.000 2.473 77 E HA 0.283 4.643 4.350 0.017 0.000 0.204 77 E C 1.562 178.152 176.600 -0.015 0.000 0.994 77 E CA 0.644 57.045 56.400 0.001 0.000 0.945 77 E CB 0.933 30.645 29.700 0.020 0.000 0.990 77 E HN 1.008 nan 8.360 nan 0.000 0.493 78 G N 1.686 110.462 108.800 -0.040 0.000 2.229 78 G HA2 -0.209 3.761 3.960 0.017 0.000 0.189 78 G HA3 -0.209 3.761 3.960 0.017 0.000 0.189 78 G C 0.559 175.425 174.900 -0.056 0.000 1.000 78 G CA -0.011 45.059 45.100 -0.050 0.000 0.663 78 G HN 0.226 nan 8.290 nan 0.000 0.493 79 N N 0.385 119.057 118.700 -0.047 0.000 2.187 79 N HA 0.320 5.070 4.740 0.017 0.000 0.212 79 N C 0.024 175.501 175.510 -0.056 0.000 1.152 79 N CA -0.206 52.821 53.050 -0.038 0.000 0.872 79 N CB 0.630 39.112 38.487 -0.008 0.000 1.025 79 N HN 0.414 nan 8.380 nan 0.000 0.514 80 E N 1.155 121.286 120.200 -0.115 0.000 2.383 80 E HA 0.169 4.529 4.350 0.017 0.000 0.264 80 E C -0.399 176.062 176.600 -0.231 0.000 1.050 80 E CA 0.346 56.644 56.400 -0.171 0.000 0.896 80 E CB 0.699 30.171 29.700 -0.380 0.000 0.982 80 E HN 0.126 nan 8.360 nan 0.000 0.424 81 Q N 1.727 121.460 119.800 -0.110 0.000 2.310 81 Q HA 0.391 4.741 4.340 0.017 0.000 0.270 81 Q C -1.260 174.827 176.000 0.145 0.000 1.025 81 Q CA -0.649 55.110 55.803 -0.073 0.000 0.772 81 Q CB 1.296 30.028 28.738 -0.010 0.000 1.253 81 Q HN 0.361 nan 8.270 nan 0.000 0.450 82 F N 3.330 123.264 119.950 -0.025 0.000 2.411 82 F HA 0.562 5.098 4.527 0.015 0.000 0.352 82 F C -0.061 175.719 175.800 -0.034 0.000 1.123 82 F CA -1.268 56.712 58.000 -0.033 0.000 1.044 82 F CB 0.660 39.637 39.000 -0.037 0.000 1.135 82 F HN 0.339 nan 8.300 nan 0.000 0.461 83 I N 1.850 122.500 120.570 0.133 0.000 2.534 83 I HA 0.226 4.406 4.170 0.017 0.000 0.288 83 I C -0.186 175.934 176.117 0.006 0.000 1.077 83 I CA -0.552 60.778 61.300 0.050 0.000 1.051 83 I CB 2.184 40.198 38.000 0.024 0.000 1.234 83 I HN 0.304 nan 8.210 nan 0.000 0.425 84 S N 3.734 119.427 115.700 -0.010 0.000 2.562 84 S HA 0.437 4.917 4.470 0.017 0.000 0.281 84 S C 0.397 174.968 174.600 -0.048 0.000 1.333 84 S CA -0.615 57.566 58.200 -0.031 0.000 1.052 84 S CB 1.096 64.278 63.200 -0.031 0.000 0.884 84 S HN 0.678 nan 8.310 nan 0.000 0.506 85 A N 2.250 125.041 122.820 -0.049 0.000 2.477 85 A HA 0.347 4.677 4.320 0.017 0.000 0.246 85 A C 1.280 178.825 177.584 -0.066 0.000 1.078 85 A CA -0.171 51.828 52.037 -0.063 0.000 0.770 85 A CB 0.083 19.064 19.000 -0.033 0.000 1.011 85 A HN 0.923 nan 8.150 nan 0.000 0.494 86 S N 1.242 116.882 115.700 -0.100 0.000 2.470 86 S HA 0.167 4.647 4.470 0.017 0.000 0.222 86 S C 0.492 175.059 174.600 -0.055 0.000 1.024 86 S CA 0.637 58.788 58.200 -0.082 0.000 0.931 86 S CB -0.278 62.856 63.200 -0.110 0.000 0.791 86 S HN 0.929 nan 8.310 nan 0.000 0.513 87 K N -0.304 120.058 120.400 -0.063 0.000 2.597 87 K HA 0.648 4.978 4.320 0.017 0.000 0.282 87 K C -1.730 174.898 176.600 0.046 0.000 0.975 87 K CA -0.737 55.552 56.287 0.004 0.000 0.867 87 K CB 1.425 33.932 32.500 0.012 0.000 1.465 87 K HN -0.052 nan 8.250 nan 0.000 0.417 88 S N 1.102 116.875 115.700 0.122 0.000 2.526 88 S HA 0.619 5.099 4.470 0.017 0.000 0.293 88 S C -0.766 173.929 174.600 0.157 0.000 1.092 88 S CA -0.842 57.464 58.200 0.177 0.000 0.980 88 S CB 0.841 64.207 63.200 0.276 0.000 1.048 88 S HN 0.512 nan 8.310 nan 0.000 0.483 89 I N 2.278 122.961 120.570 0.189 0.000 2.476 89 I HA 0.285 4.465 4.170 0.017 0.000 0.281 89 I C -0.703 175.540 176.117 0.210 0.000 1.040 89 I CA -0.772 60.635 61.300 0.178 0.000 1.094 89 I CB 1.577 39.701 38.000 0.206 0.000 1.219 89 I HN 0.262 nan 8.210 nan 0.000 0.450 90 V N 5.039 125.001 119.914 0.081 0.000 2.715 90 V HA 0.031 4.161 4.120 0.017 0.000 0.299 90 V C 0.849 176.996 176.094 0.089 0.000 1.054 90 V CA -0.228 62.089 62.300 0.029 0.000 1.077 90 V CB 0.652 32.405 31.823 -0.116 0.000 0.972 90 V HN 0.617 nan 8.190 nan 0.000 0.484 91 H N 7.923 126.924 119.070 -0.114 0.000 3.094 91 H HA -0.005 4.561 4.556 0.017 0.000 0.320 91 H C -1.388 173.851 175.328 -0.148 0.000 1.000 91 H CA -0.802 55.015 56.048 -0.384 0.000 1.413 91 H CB 1.491 30.875 29.762 -0.630 0.000 1.405 91 H HN 0.434 nan 8.280 nan 0.000 0.586 92 P HA -0.091 nan 4.420 nan 0.000 0.219 92 P C 0.670 177.965 177.300 -0.007 0.000 1.146 92 P CA 0.990 63.998 63.100 -0.154 0.000 0.808 92 P CB 0.386 31.963 31.700 -0.204 0.000 0.779 93 S N -2.170 113.598 115.700 0.113 0.000 2.568 93 S HA 0.084 4.564 4.470 0.017 0.000 0.232 93 S C 0.286 174.984 174.600 0.163 0.000 0.975 93 S CA -0.649 57.639 58.200 0.147 0.000 0.949 93 S CB -0.876 62.425 63.200 0.167 0.000 0.829 93 S HN 0.192 nan 8.310 nan 0.000 0.479 94 Y N 3.547 123.880 120.300 0.056 0.000 2.717 94 Y HA 0.101 4.661 4.550 0.018 0.000 0.330 94 Y C 0.231 176.127 175.900 -0.008 0.000 1.217 94 Y CA 0.173 58.275 58.100 0.004 0.000 1.506 94 Y CB 0.303 38.762 38.460 -0.001 0.000 1.268 94 Y HN 0.067 nan 8.280 nan 0.000 0.561 95 N N 3.940 122.301 118.700 -0.564 0.000 2.518 95 N HA 0.053 4.803 4.740 0.017 0.000 0.254 95 N C 0.261 175.255 175.510 -0.859 0.000 0.979 95 N CA 0.177 52.883 53.050 -0.573 0.000 0.930 95 N CB 1.469 39.792 38.487 -0.273 0.000 1.152 95 N HN 0.836 nan 8.380 nan 0.000 0.505 96 S N 3.176 118.344 115.700 -0.886 0.000 2.419 96 S HA -0.085 4.395 4.470 0.017 0.000 0.233 96 S C 1.236 175.648 174.600 -0.313 0.000 1.016 96 S CA 0.688 58.542 58.200 -0.577 0.000 0.974 96 S CB 0.023 63.088 63.200 -0.225 0.000 0.786 96 S HN 0.506 nan 8.310 nan 0.000 0.492 97 N N 1.754 120.284 118.700 -0.283 0.000 2.300 97 N HA -0.013 4.737 4.740 0.017 0.000 0.179 97 N C 1.801 177.153 175.510 -0.263 0.000 1.016 97 N CA 1.880 54.799 53.050 -0.219 0.000 0.876 97 N CB -0.454 37.932 38.487 -0.168 0.000 0.979 97 N HN 0.837 nan 8.380 nan 0.000 0.432 98 T N -2.283 112.104 114.554 -0.279 0.000 3.001 98 T HA 0.288 4.648 4.350 0.017 0.000 0.251 98 T C 0.951 175.451 174.700 -0.335 0.000 1.040 98 T CA -0.190 61.733 62.100 -0.295 0.000 0.985 98 T CB 0.252 69.004 68.868 -0.193 0.000 1.011 98 T HN 0.111 nan 8.240 nan 0.000 0.509 99 L N 0.367 121.426 121.223 -0.273 0.000 4.232 99 L HA -0.173 4.177 4.340 0.017 0.000 0.415 99 L C 0.077 176.975 176.870 0.047 0.000 1.168 99 L CA 0.072 54.858 54.840 -0.089 0.000 0.966 99 L CB -2.246 39.715 42.059 -0.163 0.000 2.052 99 L HN 0.375 nan 8.230 nan 0.000 0.887 100 N N 2.300 120.992 118.700 -0.012 0.000 2.454 100 N HA 0.066 4.816 4.740 0.017 0.000 0.260 100 N C 0.698 176.259 175.510 0.086 0.000 1.218 100 N CA 0.703 53.778 53.050 0.042 0.000 0.904 100 N CB 0.231 38.718 38.487 -0.001 0.000 1.065 100 N HN 0.253 nan 8.380 nan 0.000 0.462 101 N N 1.237 119.989 118.700 0.086 0.000 2.756 101 N HA -0.220 4.530 4.740 0.017 0.000 0.248 101 N C -1.305 174.186 175.510 -0.032 0.000 1.062 101 N CA 0.398 53.412 53.050 -0.060 0.000 0.696 101 N CB -1.037 37.370 38.487 -0.134 0.000 0.946 101 N HN 0.641 nan 8.380 nan 0.000 0.548 102 D N 1.359 121.781 120.400 0.037 0.000 2.551 102 D HA 0.460 5.111 4.640 0.017 0.000 0.223 102 D C 0.002 176.213 176.300 -0.147 0.000 1.144 102 D CA 0.048 54.071 54.000 0.039 0.000 1.025 102 D CB -0.176 40.755 40.800 0.218 0.000 1.085 102 D HN 0.507 nan 8.370 nan 0.000 0.506 103 I N 2.238 122.645 120.570 -0.273 0.000 2.775 103 I HA 0.398 4.578 4.170 0.017 0.000 0.295 103 I C -1.612 174.443 176.117 -0.104 0.000 1.287 103 I CA -0.813 60.351 61.300 -0.226 0.000 1.029 103 I CB 1.455 39.207 38.000 -0.412 0.000 1.282 103 I HN 0.184 nan 8.210 nan 0.000 0.426 104 M N 6.293 125.920 119.600 0.044 0.000 2.569 104 M HA 0.596 5.086 4.480 0.017 0.000 0.279 104 M C -2.252 174.194 176.300 0.243 0.000 1.253 104 M CA -0.848 54.559 55.300 0.178 0.000 0.867 104 M CB 2.347 34.999 32.600 0.087 0.000 1.727 104 M HN 0.424 nan 8.290 nan 0.000 0.467 105 L N 2.581 123.980 121.223 0.292 0.000 2.317 105 L HA 0.696 5.046 4.340 0.017 0.000 0.281 105 L C -1.070 175.999 176.870 0.330 0.000 1.024 105 L CA -0.683 54.334 54.840 0.295 0.000 0.810 105 L CB 2.010 44.190 42.059 0.202 0.000 1.240 105 L HN 0.667 nan 8.230 nan 0.000 0.427 106 I N 2.902 123.660 120.570 0.313 0.000 2.447 106 I HA 0.344 4.525 4.170 0.017 0.000 0.287 106 I C -0.391 175.691 176.117 -0.058 0.000 1.023 106 I CA -0.611 60.773 61.300 0.141 0.000 1.083 106 I CB 2.020 40.072 38.000 0.087 0.000 1.245 106 I HN 0.490 nan 8.210 nan 0.000 0.434 107 K N 6.489 126.653 120.400 -0.393 0.000 2.156 107 K HA 0.580 4.910 4.320 0.017 0.000 0.271 107 K C -0.913 175.429 176.600 -0.431 0.000 0.995 107 K CA -0.598 55.175 56.287 -0.857 0.000 0.890 107 K CB 1.101 32.882 32.500 -1.199 0.000 1.073 107 K HN 0.539 nan 8.250 nan 0.000 0.454 108 L N 4.842 125.826 121.223 -0.398 0.000 2.331 108 L HA 0.167 4.517 4.340 0.017 0.000 0.278 108 L C 1.467 178.220 176.870 -0.195 0.000 1.106 108 L CA -0.182 54.528 54.840 -0.216 0.000 0.824 108 L CB 0.980 42.950 42.059 -0.150 0.000 1.142 108 L HN 0.747 nan 8.230 nan 0.000 0.443 109 K N 1.268 121.591 120.400 -0.127 0.000 2.152 109 K HA -0.108 4.222 4.320 0.017 0.000 0.206 109 K C 0.593 177.145 176.600 -0.080 0.000 1.048 109 K CA 1.063 57.291 56.287 -0.097 0.000 0.933 109 K CB 0.218 32.680 32.500 -0.063 0.000 0.721 109 K HN 0.767 nan 8.250 nan 0.000 0.447 110 S N -1.342 114.316 115.700 -0.069 0.000 2.549 110 S HA 0.621 5.101 4.470 0.017 0.000 0.280 110 S C -0.764 173.806 174.600 -0.051 0.000 1.109 110 S CA -1.022 57.147 58.200 -0.052 0.000 0.905 110 S CB 2.014 65.195 63.200 -0.031 0.000 1.081 110 S HN 0.151 nan 8.310 nan 0.000 0.477 111 A N 1.886 124.683 122.820 -0.039 0.000 2.520 111 A HA 0.624 4.954 4.320 0.017 0.000 0.245 111 A C 0.914 178.492 177.584 -0.011 0.000 1.072 111 A CA 0.029 52.050 52.037 -0.026 0.000 0.761 111 A CB -0.742 18.253 19.000 -0.008 0.000 1.004 111 A HN 1.768 nan 8.150 nan 0.000 0.499 112 A N 2.515 125.334 122.820 -0.001 0.000 2.483 112 A HA 0.440 4.770 4.320 0.017 0.000 0.238 112 A C 0.849 178.441 177.584 0.014 0.000 1.070 112 A CA 0.565 52.610 52.037 0.012 0.000 0.770 112 A CB 0.030 19.047 19.000 0.028 0.000 1.008 112 A HN 1.395 nan 8.150 nan 0.000 0.497 113 S N 2.182 117.888 115.700 0.011 0.000 2.399 113 S HA 0.463 4.943 4.470 0.017 0.000 0.301 113 S C -0.178 174.433 174.600 0.018 0.000 1.093 113 S CA -0.577 57.629 58.200 0.010 0.000 1.077 113 S CB -0.792 62.409 63.200 0.001 0.000 0.980 113 S HN 0.493 nan 8.310 nan 0.000 0.494 114 L N 5.547 126.784 121.223 0.024 0.000 2.397 114 L HA 0.460 4.810 4.340 0.017 0.000 0.271 114 L C 0.371 177.257 176.870 0.026 0.000 1.148 114 L CA -0.426 54.433 54.840 0.032 0.000 0.825 114 L CB 0.377 42.459 42.059 0.039 0.000 1.117 114 L HN 0.832 nan 8.230 nan 0.000 0.456 115 N N -1.214 117.503 118.700 0.028 0.000 3.378 115 N HA 0.135 4.885 4.740 0.017 0.000 0.294 115 N C 0.056 175.582 175.510 0.027 0.000 1.544 115 N CA -0.271 52.793 53.050 0.023 0.000 0.872 115 N CB 0.518 39.014 38.487 0.014 0.000 1.670 115 N HN 0.286 nan 8.380 nan 0.000 0.551 116 S N -1.176 114.537 115.700 0.022 0.000 2.515 116 S HA 0.027 4.507 4.470 0.017 0.000 0.231 116 S C 0.962 175.576 174.600 0.024 0.000 0.987 116 S CA 0.370 58.585 58.200 0.025 0.000 0.936 116 S CB -0.459 62.753 63.200 0.020 0.000 0.766 116 S HN 0.577 nan 8.310 nan 0.000 0.528 117 R N 0.366 120.878 120.500 0.020 0.000 2.362 117 R HA 0.340 4.690 4.340 0.017 0.000 0.227 117 R C -0.709 175.606 176.300 0.026 0.000 0.905 117 R CA 0.090 56.200 56.100 0.017 0.000 1.067 117 R CB 0.645 30.954 30.300 0.014 0.000 1.078 117 R HN 0.250 nan 8.270 nan 0.000 0.516 118 V N 1.281 121.217 119.914 0.036 0.000 2.443 118 V HA 0.568 4.698 4.120 0.017 0.000 0.272 118 V C -0.771 175.362 176.094 0.064 0.000 1.002 118 V CA -0.761 61.569 62.300 0.050 0.000 0.840 118 V CB 1.203 33.052 31.823 0.043 0.000 1.042 118 V HN 0.220 nan 8.190 nan 0.000 0.446 119 A N 2.934 125.808 122.820 0.090 0.000 2.498 119 A HA 0.950 5.280 4.320 0.017 0.000 0.298 119 A C 0.004 177.680 177.584 0.154 0.000 1.075 119 A CA -0.352 51.749 52.037 0.108 0.000 0.714 119 A CB 2.030 21.096 19.000 0.109 0.000 1.299 119 A HN 0.889 nan 8.150 nan 0.000 0.407 120 S N 0.337 116.112 115.700 0.125 0.000 2.632 120 S HA 0.668 5.148 4.470 0.017 0.000 0.271 120 S C -0.205 174.452 174.600 0.095 0.000 1.260 120 S CA -0.315 57.956 58.200 0.120 0.000 1.010 120 S CB 0.949 64.199 63.200 0.085 0.000 0.965 120 S HN 1.270 nan 8.310 nan 0.000 0.534 121 I N 1.211 121.796 120.570 0.025 0.000 2.493 121 I HA 0.478 4.658 4.170 0.017 0.000 0.298 121 I C -0.122 175.948 176.117 -0.079 0.000 0.998 121 I CA -0.229 60.989 61.300 -0.136 0.000 1.137 121 I CB 1.868 39.590 38.000 -0.464 0.000 1.310 121 I HN 0.779 nan 8.210 nan 0.000 0.445 122 S N 6.659 122.311 115.700 -0.081 0.000 2.564 122 S HA 0.470 4.950 4.470 0.017 0.000 0.278 122 S C -0.093 174.479 174.600 -0.046 0.000 1.333 122 S CA -0.515 57.657 58.200 -0.046 0.000 1.048 122 S CB 0.315 63.492 63.200 -0.038 0.000 0.900 122 S HN 0.475 nan 8.310 nan 0.000 0.505 123 L N 4.069 125.279 121.223 -0.021 0.000 2.436 123 L HA 0.346 4.696 4.340 0.017 0.000 0.265 123 L C -1.979 174.887 176.870 -0.007 0.000 1.168 123 L CA -1.989 52.848 54.840 -0.004 0.000 0.815 123 L CB 0.004 42.069 42.059 0.011 0.000 1.109 123 L HN 0.368 nan 8.230 nan 0.000 0.462 124 P HA 0.132 nan 4.420 nan 0.000 0.274 124 P C -0.463 176.835 177.300 -0.004 0.000 1.231 124 P CA -0.445 62.650 63.100 -0.007 0.000 0.790 124 P CB 0.667 32.364 31.700 -0.004 0.000 0.951 128 c N 2.350 120.920 118.600 -0.050 0.000 2.580 128 c HA 0.832 5.412 4.570 0.017 0.000 0.371 128 c C 1.342 175.369 174.090 -0.105 0.000 1.308 128 c CA 0.086 56.368 56.329 -0.078 0.000 2.428 128 c CB -0.017 42.446 42.510 -0.077 0.000 2.529 128 c HN 0.952 nan 8.230 nan 0.000 0.657 129 A N 1.675 124.396 122.820 -0.166 0.000 2.264 129 A HA 0.658 4.988 4.320 0.017 0.000 0.304 129 A C 0.263 177.743 177.584 -0.174 0.000 1.100 129 A CA -0.152 51.782 52.037 -0.173 0.000 0.839 129 A CB 0.323 19.187 19.000 -0.227 0.000 1.121 129 A HN 0.881 nan 8.150 nan 0.000 0.496 133 G N 0.829 109.591 108.800 -0.063 0.000 2.217 133 G HA2 -0.111 3.859 3.960 0.017 0.000 0.246 133 G HA3 -0.111 3.859 3.960 0.017 0.000 0.246 133 G C 0.543 175.408 174.900 -0.057 0.000 0.990 133 G CA 0.669 45.737 45.100 -0.053 0.000 0.627 133 G HN 1.736 nan 8.290 nan 0.000 0.522 134 T N 3.107 117.616 114.554 -0.075 0.000 2.916 134 T HA 0.424 4.785 4.350 0.017 0.000 0.303 134 T C 0.350 175.009 174.700 -0.069 0.000 1.025 134 T CA 0.157 62.213 62.100 -0.073 0.000 1.142 134 T CB 1.184 69.995 68.868 -0.096 0.000 0.947 134 T HN 0.289 nan 8.240 nan 0.000 0.544 135 Q N 1.578 121.351 119.800 -0.045 0.000 2.288 135 Q HA 0.372 4.722 4.340 0.017 0.000 0.254 135 Q C -0.394 175.589 176.000 -0.028 0.000 0.932 135 Q CA -0.132 55.654 55.803 -0.029 0.000 0.902 135 Q CB 1.081 29.819 28.738 -0.001 0.000 1.203 135 Q HN 0.730 nan 8.270 nan 0.000 0.415 136 c N 1.642 120.227 118.600 -0.025 0.000 2.913 136 c HA 0.646 5.226 4.570 0.017 0.000 0.322 136 c C -0.478 173.617 174.090 0.009 0.000 1.292 136 c CA -0.871 55.446 56.329 -0.021 0.000 1.649 136 c CB 1.393 43.873 42.510 -0.050 0.000 2.139 136 c HN 0.764 nan 8.230 nan 0.000 0.475 137 L N 2.069 123.304 121.223 0.021 0.000 2.305 137 L HA 0.722 5.072 4.340 0.017 0.000 0.284 137 L C -0.873 176.007 176.870 0.017 0.000 1.013 137 L CA 0.023 54.888 54.840 0.041 0.000 0.819 137 L CB 0.369 42.475 42.059 0.079 0.000 1.227 137 L HN 0.567 nan 8.230 nan 0.000 0.417 138 I N 4.196 124.759 120.570 -0.011 0.000 2.474 138 I HA 0.670 4.851 4.170 0.017 0.000 0.294 138 I C -0.302 175.781 176.117 -0.056 0.000 1.005 138 I CA -0.379 60.906 61.300 -0.026 0.000 1.113 138 I CB 1.974 39.949 38.000 -0.041 0.000 1.289 138 I HN 0.714 nan 8.210 nan 0.000 0.436 139 S N 3.243 118.905 115.700 -0.064 0.000 2.579 139 S HA 1.006 5.486 4.470 0.017 0.000 0.272 139 S C -0.565 173.923 174.600 -0.186 0.000 1.141 139 S CA -0.658 57.436 58.200 -0.177 0.000 0.843 139 S CB 2.444 65.510 63.200 -0.225 0.000 1.122 139 S HN 1.193 nan 8.310 nan 0.000 0.468 140 G N -0.158 108.440 108.800 -0.336 0.000 2.321 140 G HA2 0.366 4.336 3.960 0.017 0.000 0.298 140 G HA3 0.366 4.336 3.960 0.017 0.000 0.298 140 G C -1.391 173.300 174.900 -0.347 0.000 1.385 140 G CA -0.787 44.143 45.100 -0.283 0.000 0.856 140 G HN 0.648 nan 8.290 nan 0.000 0.584 141 W N 1.210 122.488 121.300 -0.037 0.000 3.067 141 W HA 0.403 5.074 4.660 0.019 0.000 0.417 141 W C 1.062 177.611 176.519 0.050 0.000 1.029 141 W CA -0.086 57.200 57.345 -0.099 0.000 1.992 141 W CB 0.832 30.056 29.460 -0.393 0.000 1.122 141 W HN 0.817 nan 8.180 nan 0.000 0.681 142 G N 1.204 110.148 108.800 0.241 0.000 2.588 142 G HA2 -0.046 3.924 3.960 0.017 0.000 0.278 142 G HA3 -0.046 3.924 3.960 0.017 0.000 0.278 142 G C -0.048 174.713 174.900 -0.232 0.000 1.307 142 G CA -0.427 44.779 45.100 0.177 0.000 1.016 142 G HN -0.004 nan 8.290 nan 0.000 0.503 143 N N -1.052 117.282 118.700 -0.609 0.000 2.412 143 N HA 0.036 4.786 4.740 0.017 0.000 0.254 143 N C 1.387 176.714 175.510 -0.304 0.000 1.232 143 N CA 0.762 53.347 53.050 -0.776 0.000 0.880 143 N CB 0.963 39.068 38.487 -0.637 0.000 1.076 143 N HN 0.444 nan 8.380 nan 0.000 0.458 144 T N -1.366 113.050 114.554 -0.229 0.000 3.069 144 T HA 0.289 4.649 4.350 0.017 0.000 0.252 144 T C 0.576 175.233 174.700 -0.072 0.000 1.053 144 T CA 0.056 62.089 62.100 -0.112 0.000 0.964 144 T CB -0.296 68.526 68.868 -0.078 0.000 1.005 144 T HN 0.572 nan 8.240 nan 0.000 0.532 145 K N 1.111 121.464 120.400 -0.077 0.000 2.164 145 K HA 0.721 5.051 4.320 0.017 0.000 0.258 145 K C 1.102 177.688 176.600 -0.024 0.000 0.951 145 K CA -0.251 56.013 56.287 -0.038 0.000 0.844 145 K CB 1.396 33.881 32.500 -0.026 0.000 1.099 145 K HN 0.229 nan 8.250 nan 0.000 0.435 146 S N -0.774 114.922 115.700 -0.007 0.000 2.478 146 S HA 0.136 4.616 4.470 0.017 0.000 0.222 146 S C 0.616 175.223 174.600 0.012 0.000 1.008 146 S CA 0.762 58.966 58.200 0.006 0.000 0.928 146 S CB 0.300 63.507 63.200 0.011 0.000 0.781 146 S HN 0.475 nan 8.310 nan 0.000 0.518 147 S N 0.819 116.524 115.700 0.009 0.000 2.659 147 S HA 0.716 5.196 4.470 0.017 0.000 0.312 147 S C 0.095 174.704 174.600 0.015 0.000 1.114 147 S CA -0.038 58.171 58.200 0.015 0.000 1.063 147 S CB 0.870 64.078 63.200 0.014 0.000 0.996 147 S HN 1.153 nan 8.310 nan 0.000 0.478 148 G N 2.506 111.319 108.800 0.022 0.000 2.526 148 G HA2 -0.038 3.933 3.960 0.017 0.000 0.250 148 G HA3 -0.038 3.933 3.960 0.017 0.000 0.250 148 G C -0.848 174.070 174.900 0.031 0.000 1.289 148 G CA -0.640 44.477 45.100 0.028 0.000 0.947 148 G HN 0.752 nan 8.290 nan 0.000 0.517 149 T N 0.190 114.771 114.554 0.046 0.000 3.011 149 T HA 0.688 5.048 4.350 0.017 0.000 0.303 149 T C -0.711 174.037 174.700 0.080 0.000 0.997 149 T CA 0.379 62.523 62.100 0.073 0.000 1.007 149 T CB 1.539 70.500 68.868 0.155 0.000 1.017 149 T HN 1.474 nan 8.240 nan 0.000 0.443 150 S N 2.721 118.430 115.700 0.015 0.000 2.649 150 S HA 0.606 5.086 4.470 0.017 0.000 0.274 150 S C -1.824 172.740 174.600 -0.059 0.000 1.176 150 S CA -0.566 57.662 58.200 0.048 0.000 0.988 150 S CB 0.518 63.729 63.200 0.019 0.000 1.071 150 S HN 0.544 nan 8.310 nan 0.000 0.478 151 Y N 4.825 125.158 120.300 0.055 0.000 2.330 151 Y HA 0.518 5.077 4.550 0.016 0.000 0.336 151 Y C -1.660 174.281 175.900 0.069 0.000 1.036 151 Y CA -1.536 56.606 58.100 0.071 0.000 1.125 151 Y CB 1.255 39.764 38.460 0.081 0.000 1.194 151 Y HN 0.504 nan 8.280 nan 0.000 0.469 152 P HA 0.199 nan 4.420 nan 0.000 0.278 152 P C -0.561 176.858 177.300 0.198 0.000 1.258 152 P CA -0.308 62.876 63.100 0.140 0.000 0.811 152 P CB 1.817 33.569 31.700 0.086 0.000 1.063 153 D N -0.687 119.809 120.400 0.161 0.000 2.392 153 D HA 0.061 4.711 4.640 0.017 0.000 0.206 153 D C 0.718 177.184 176.300 0.277 0.000 1.046 153 D CA 0.490 54.591 54.000 0.169 0.000 0.865 153 D CB 0.550 41.404 40.800 0.089 0.000 0.969 153 D HN 0.228 nan 8.370 nan 0.000 0.509 154 V N -0.351 119.711 119.914 0.247 0.000 2.973 154 V HA 0.415 4.545 4.120 0.017 0.000 0.314 154 V C 0.196 176.343 176.094 0.088 0.000 1.066 154 V CA -1.193 61.257 62.300 0.250 0.000 1.021 154 V CB 1.640 33.527 31.823 0.107 0.000 1.076 154 V HN -0.164 nan 8.190 nan 0.000 0.462 155 L N 3.047 124.184 121.223 -0.144 0.000 2.416 155 L HA 0.424 4.774 4.340 0.017 0.000 0.272 155 L C 0.200 176.814 176.870 -0.427 0.000 1.161 155 L CA 0.587 55.006 54.840 -0.701 0.000 0.845 155 L CB 0.075 41.664 42.059 -0.784 0.000 1.119 155 L HN 0.738 nan 8.230 nan 0.000 0.464 156 K N 3.918 124.039 120.400 -0.464 0.000 2.203 156 K HA 0.539 4.870 4.320 0.017 0.000 0.251 156 K C -1.147 175.199 176.600 -0.425 0.000 0.944 156 K CA -0.435 55.631 56.287 -0.367 0.000 0.829 156 K CB 1.750 34.102 32.500 -0.246 0.000 1.125 156 K HN 0.585 nan 8.250 nan 0.000 0.430 157 c N 1.785 120.042 118.600 -0.571 0.000 2.707 157 c HA 0.689 5.269 4.570 0.017 0.000 0.313 157 c C -1.009 172.772 174.090 -0.515 0.000 1.209 157 c CA -0.817 55.150 56.329 -0.603 0.000 1.635 157 c CB 1.407 43.401 42.510 -0.859 0.000 2.206 157 c HN 0.778 nan 8.230 nan 0.000 0.485 158 L N 2.400 123.512 121.223 -0.186 0.000 2.493 158 L HA 0.552 4.903 4.340 0.017 0.000 0.265 158 L C -0.938 176.005 176.870 0.122 0.000 0.954 158 L CA -0.196 54.661 54.840 0.028 0.000 0.844 158 L CB 1.238 43.325 42.059 0.048 0.000 1.302 158 L HN 0.614 nan 8.230 nan 0.000 0.405 159 K N 3.641 124.175 120.400 0.224 0.000 2.227 159 K HA 0.849 5.179 4.320 0.017 0.000 0.280 159 K C -0.919 175.812 176.600 0.218 0.000 1.041 159 K CA 0.014 56.412 56.287 0.185 0.000 0.905 159 K CB 1.423 34.031 32.500 0.181 0.000 1.068 159 K HN 0.727 nan 8.250 nan 0.000 0.470 160 A N 4.760 127.635 122.820 0.092 0.000 2.488 160 A HA 0.567 4.898 4.320 0.017 0.000 0.298 160 A C -2.807 174.697 177.584 -0.132 0.000 1.044 160 A CA -1.556 50.453 52.037 -0.047 0.000 0.693 160 A CB 1.333 20.308 19.000 -0.041 0.000 1.272 160 A HN 0.461 nan 8.150 nan 0.000 0.402 161 P HA 0.469 nan 4.420 nan 0.000 0.284 161 P C -0.458 176.766 177.300 -0.126 0.000 1.258 161 P CA -0.366 62.640 63.100 -0.157 0.000 0.824 161 P CB 0.910 32.513 31.700 -0.163 0.000 1.038 162 I N 2.425 122.948 120.570 -0.079 0.000 2.598 162 I HA 0.034 4.214 4.170 0.017 0.000 0.284 162 I C 0.902 177.004 176.117 -0.024 0.000 1.140 162 I CA 0.044 61.326 61.300 -0.029 0.000 1.420 162 I CB -0.135 37.776 38.000 -0.148 0.000 1.387 162 I HN 0.137 nan 8.210 nan 0.000 0.553 163 L N 5.698 126.942 121.223 0.034 0.000 2.421 163 L HA 0.282 4.632 4.340 0.017 0.000 0.263 163 L C 0.793 177.682 176.870 0.031 0.000 1.122 163 L CA -0.593 54.258 54.840 0.018 0.000 0.804 163 L CB 1.213 43.289 42.059 0.030 0.000 1.150 163 L HN 0.688 nan 8.230 nan 0.000 0.457 164 S N -0.602 115.108 115.700 0.016 0.000 2.566 164 S HA -0.024 4.456 4.470 0.017 0.000 0.280 164 S C 0.532 175.157 174.600 0.042 0.000 1.343 164 S CA -0.665 57.546 58.200 0.020 0.000 1.036 164 S CB 0.731 63.937 63.200 0.011 0.000 0.866 164 S HN 0.582 nan 8.310 nan 0.000 0.526 165 D N 1.717 122.144 120.400 0.044 0.000 2.144 165 D HA -0.114 4.536 4.640 0.017 0.000 0.199 165 D C 2.313 178.646 176.300 0.054 0.000 0.984 165 D CA 1.856 55.893 54.000 0.061 0.000 0.834 165 D CB -0.630 40.202 40.800 0.053 0.000 0.955 165 D HN 0.766 nan 8.370 nan 0.000 0.465 166 S N 0.528 116.251 115.700 0.037 0.000 2.383 166 S HA -0.149 4.331 4.470 0.017 0.000 0.227 166 S C 2.128 176.745 174.600 0.029 0.000 1.026 166 S CA 1.525 59.744 58.200 0.031 0.000 0.981 166 S CB -0.443 62.769 63.200 0.021 0.000 0.818 166 S HN 0.269 nan 8.310 nan 0.000 0.472 167 S N 0.661 116.376 115.700 0.025 0.000 2.406 167 S HA -0.095 4.385 4.470 0.017 0.000 0.228 167 S C 2.106 176.719 174.600 0.022 0.000 1.020 167 S CA 0.695 58.904 58.200 0.015 0.000 0.965 167 S CB -1.329 61.877 63.200 0.010 0.000 0.798 167 S HN 0.676 nan 8.310 nan 0.000 0.488 168 c N 2.178 120.810 118.600 0.055 0.000 2.436 168 c HA 0.054 4.634 4.570 0.017 0.000 0.277 168 c C 2.716 176.881 174.090 0.126 0.000 1.241 168 c CA 1.218 57.605 56.329 0.097 0.000 1.721 168 c CB -1.157 41.417 42.510 0.107 0.000 2.043 168 c HN 0.647 nan 8.230 nan 0.000 0.472 169 K N 0.546 121.007 120.400 0.102 0.000 2.148 169 K HA -0.074 4.256 4.320 0.017 0.000 0.204 169 K C 2.204 178.850 176.600 0.078 0.000 1.050 169 K CA 1.692 58.046 56.287 0.111 0.000 0.942 169 K CB -0.156 32.395 32.500 0.085 0.000 0.724 169 K HN 0.451 nan 8.250 nan 0.000 0.446 170 S N 0.888 116.609 115.700 0.035 0.000 2.383 170 S HA -0.127 4.353 4.470 0.017 0.000 0.227 170 S C 2.096 176.669 174.600 -0.045 0.000 1.026 170 S CA 1.165 59.367 58.200 0.003 0.000 0.981 170 S CB -0.157 63.039 63.200 -0.007 0.000 0.818 170 S HN 0.427 nan 8.310 nan 0.000 0.472 171 A N 0.102 122.861 122.820 -0.101 0.000 1.969 171 A HA 0.031 4.361 4.320 0.017 0.000 0.218 171 A C 0.358 177.674 177.584 -0.446 0.000 1.169 171 A CA 0.989 52.827 52.037 -0.331 0.000 0.635 171 A CB -0.282 18.429 19.000 -0.482 0.000 0.810 171 A HN 0.535 nan 8.150 nan 0.000 0.445 172 Y N -0.771 119.564 120.300 0.058 0.000 2.535 172 Y HA 0.346 4.906 4.550 0.016 0.000 0.351 172 Y C -2.822 173.145 175.900 0.111 0.000 1.050 172 Y CA -3.294 54.877 58.100 0.117 0.000 1.168 172 Y CB 0.363 38.938 38.460 0.191 0.000 1.116 172 Y HN 0.077 nan 8.280 nan 0.000 0.654 173 P HA 0.131 nan 4.420 nan 0.000 0.268 173 P C 1.035 178.408 177.300 0.122 0.000 1.204 173 P CA 1.200 64.374 63.100 0.123 0.000 0.768 173 P CB 0.909 32.653 31.700 0.072 0.000 0.842 174 G N 2.702 111.562 108.800 0.100 0.000 2.175 174 G HA2 -0.326 3.645 3.960 0.017 0.000 0.265 174 G HA3 -0.326 3.645 3.960 0.017 0.000 0.265 174 G C 0.683 175.632 174.900 0.082 0.000 0.979 174 G CA 0.264 45.409 45.100 0.074 0.000 0.663 174 G HN 0.609 nan 8.290 nan 0.000 0.533 175 Q N -1.111 118.776 119.800 0.145 0.000 2.185 175 Q HA 0.322 4.673 4.340 0.017 0.000 0.234 175 Q C 0.461 176.604 176.000 0.239 0.000 0.819 175 Q CA -0.223 55.668 55.803 0.147 0.000 0.961 175 Q CB 1.032 29.883 28.738 0.189 0.000 1.140 175 Q HN 0.485 nan 8.270 nan 0.000 0.492 176 I N 2.298 123.003 120.570 0.225 0.000 2.331 176 I HA 0.186 4.366 4.170 0.017 0.000 0.292 176 I C 0.837 177.037 176.117 0.138 0.000 0.998 176 I CA 0.003 61.427 61.300 0.207 0.000 1.267 176 I CB 1.061 39.165 38.000 0.173 0.000 1.386 176 I HN 0.025 nan 8.210 nan 0.000 0.476 177 T N 1.032 115.664 114.554 0.130 0.000 2.937 177 T HA 0.287 4.647 4.350 0.017 0.000 0.283 177 T C 1.177 175.931 174.700 0.090 0.000 1.012 177 T CA -0.217 61.938 62.100 0.091 0.000 0.997 177 T CB 1.259 70.173 68.868 0.076 0.000 1.136 177 T HN 0.558 nan 8.240 nan 0.000 0.551 178 S N 0.261 115.998 115.700 0.063 0.000 2.500 178 S HA -0.082 4.398 4.470 0.017 0.000 0.239 178 S C 1.060 175.697 174.600 0.062 0.000 0.989 178 S CA 0.344 58.575 58.200 0.052 0.000 0.951 178 S CB -0.678 62.533 63.200 0.019 0.000 0.759 178 S HN 0.700 nan 8.310 nan 0.000 0.523 179 N N 0.903 119.653 118.700 0.083 0.000 2.268 179 N HA 0.352 5.102 4.740 0.017 0.000 0.204 179 N C -0.352 175.276 175.510 0.197 0.000 1.124 179 N CA 0.292 53.422 53.050 0.133 0.000 0.838 179 N CB 0.165 38.746 38.487 0.155 0.000 0.994 179 N HN 0.540 nan 8.380 nan 0.000 0.489 180 M N 0.210 119.914 119.600 0.173 0.000 2.572 180 M HA 0.463 4.953 4.480 0.017 0.000 0.299 180 M C -1.213 175.207 176.300 0.200 0.000 1.205 180 M CA -1.041 54.337 55.300 0.130 0.000 0.876 180 M CB 2.564 35.220 32.600 0.092 0.000 1.728 180 M HN -0.053 nan 8.290 nan 0.000 0.458 181 F N -0.959 119.028 119.950 0.063 0.000 2.626 181 F HA 0.857 5.392 4.527 0.015 0.000 0.311 181 F C -1.397 174.442 175.800 0.065 0.000 1.088 181 F CA -1.200 56.832 58.000 0.054 0.000 0.949 181 F CB 0.848 39.880 39.000 0.053 0.000 1.322 181 F HN 0.492 nan 8.300 nan 0.000 0.461 182 c N 2.087 120.823 118.600 0.226 0.000 2.370 182 c HA 0.913 5.493 4.570 0.017 0.000 0.354 182 c C 0.103 174.383 174.090 0.316 0.000 1.218 182 c CA -0.116 56.305 56.329 0.152 0.000 2.154 182 c CB 0.580 43.148 42.510 0.097 0.000 2.391 182 c HN 1.029 nan 8.230 nan 0.000 0.540 183 A N 2.307 125.299 122.820 0.287 0.000 2.499 183 A HA 0.646 4.976 4.320 0.017 0.000 0.280 183 A C -1.469 176.169 177.584 0.091 0.000 1.135 183 A CA -0.339 51.791 52.037 0.155 0.000 0.744 183 A CB 0.285 19.302 19.000 0.029 0.000 1.213 183 A HN 0.790 nan 8.150 nan 0.000 0.434 184 Y N 2.572 122.904 120.300 0.054 0.000 2.341 184 Y HA 0.333 4.891 4.550 0.015 0.000 0.340 184 Y C 1.203 177.118 175.900 0.025 0.000 0.997 184 Y CA -0.416 57.705 58.100 0.036 0.000 1.149 184 Y CB 1.358 39.837 38.460 0.031 0.000 1.171 184 Y HN 0.641 nan 8.280 nan 0.000 0.494 185 L N 2.191 123.491 121.223 0.128 0.000 2.376 185 L HA -0.084 4.267 4.340 0.017 0.000 0.219 185 L C 2.216 179.127 176.870 0.067 0.000 1.133 185 L CA 1.216 56.097 54.840 0.067 0.000 0.816 185 L CB -0.360 41.719 42.059 0.033 0.000 0.933 185 L HN 0.900 nan 8.230 nan 0.000 0.449 186 E N 0.753 121.010 120.200 0.096 0.000 2.427 186 E HA 0.282 4.642 4.350 0.017 0.000 0.196 186 E C 1.186 177.818 176.600 0.053 0.000 1.028 186 E CA 0.626 57.063 56.400 0.061 0.000 0.864 186 E CB -0.270 29.461 29.700 0.053 0.000 0.813 186 E HN 0.496 nan 8.360 nan 0.000 0.514 187 G N 0.843 109.695 108.800 0.086 0.000 3.409 187 G HA2 -0.044 3.926 3.960 0.017 0.000 0.686 187 G HA3 -0.044 3.926 3.960 0.017 0.000 0.686 187 G C -0.126 174.798 174.900 0.040 0.000 1.017 187 G CA -0.263 44.878 45.100 0.069 0.000 0.854 187 G HN 0.754 nan 8.290 nan 0.000 0.508 188 K N 0.546 120.965 120.400 0.031 0.000 7.156 188 K HA -0.045 4.285 4.320 0.017 0.000 0.723 188 K C -0.508 176.196 176.600 0.174 0.000 2.501 188 K CA 1.517 57.845 56.287 0.067 0.000 1.807 188 K CB -0.153 32.325 32.500 -0.038 0.000 1.947 188 K HN 1.095 nan 8.250 nan 0.000 0.300 189 D N 0.011 120.489 120.400 0.130 0.000 2.710 189 D HA 0.271 4.921 4.640 0.017 0.000 0.276 189 D C -0.810 175.555 176.300 0.109 0.000 1.267 189 D CA 0.167 54.250 54.000 0.138 0.000 0.772 189 D CB 1.372 42.236 40.800 0.107 0.000 1.299 189 D HN 0.349 nan 8.370 nan 0.000 0.421 190 S N -0.294 115.487 115.700 0.135 0.000 2.661 190 S HA 0.763 5.243 4.470 0.017 0.000 0.265 190 S C 0.132 174.771 174.600 0.064 0.000 1.225 190 S CA -0.411 57.854 58.200 0.108 0.000 0.986 190 S CB 1.404 64.709 63.200 0.175 0.000 1.008 190 S HN 0.722 nan 8.310 nan 0.000 0.565 191 c N -1.341 117.296 118.600 0.062 0.000 3.314 191 c HA 0.727 5.308 4.570 0.017 0.000 0.344 191 c C -0.050 174.096 174.090 0.094 0.000 1.461 191 c CA 0.312 56.671 56.329 0.051 0.000 1.249 191 c CB 0.483 42.998 42.510 0.007 0.000 1.632 191 c HN 1.294 nan 8.230 nan 0.000 0.452 192 Q N 0.329 120.195 119.800 0.109 0.000 2.304 192 Q HA 0.390 4.740 4.340 0.017 0.000 0.301 192 Q C 1.377 177.546 176.000 0.281 0.000 1.063 192 Q CA 1.261 57.177 55.803 0.188 0.000 0.947 192 Q CB -0.511 28.346 28.738 0.198 0.000 1.201 192 Q HN 2.791 nan 8.270 nan 0.000 0.389 193 G N 0.657 109.659 108.800 0.337 0.000 2.241 193 G HA2 -0.238 3.732 3.960 0.017 0.000 0.244 193 G HA3 -0.238 3.732 3.960 0.017 0.000 0.244 193 G C 0.726 175.874 174.900 0.414 0.000 0.998 193 G CA 0.657 46.026 45.100 0.448 0.000 0.621 193 G HN 0.745 nan 8.290 nan 0.000 0.519 194 D N 0.975 121.543 120.400 0.280 0.000 2.348 194 D HA 0.182 4.833 4.640 0.017 0.000 0.211 194 D C 1.376 177.792 176.300 0.194 0.000 0.998 194 D CA 0.708 54.842 54.000 0.222 0.000 0.873 194 D CB 0.028 40.917 40.800 0.150 0.000 0.925 194 D HN 0.356 nan 8.370 nan 0.000 0.524 195 S N -0.295 115.528 115.700 0.204 0.000 2.642 195 S HA 0.215 4.695 4.470 0.017 0.000 0.308 195 S C 1.561 176.191 174.600 0.050 0.000 1.255 195 S CA 0.966 59.278 58.200 0.186 0.000 1.057 195 S CB 0.556 63.947 63.200 0.320 0.000 0.785 195 S HN 0.506 nan 8.310 nan 0.000 0.500 196 G N 2.407 111.215 108.800 0.013 0.000 2.225 196 G HA2 -0.192 3.778 3.960 0.017 0.000 0.254 196 G HA3 -0.192 3.778 3.960 0.017 0.000 0.254 196 G C 0.421 175.354 174.900 0.056 0.000 0.988 196 G CA 0.020 45.106 45.100 -0.022 0.000 0.625 196 G HN 1.125 nan 8.290 nan 0.000 0.527 197 G N 0.491 109.353 108.800 0.103 0.000 2.588 197 G HA2 0.653 4.623 3.960 0.017 0.000 0.281 197 G HA3 0.653 4.623 3.960 0.017 0.000 0.281 197 G C -2.078 172.902 174.900 0.133 0.000 1.236 197 G CA -0.427 44.748 45.100 0.125 0.000 0.969 197 G HN 0.315 nan 8.290 nan 0.000 0.504 198 P HA 0.328 nan 4.420 nan 0.000 0.282 198 P C -0.821 176.531 177.300 0.088 0.000 1.249 198 P CA -0.402 62.783 63.100 0.141 0.000 0.806 198 P CB 1.880 33.741 31.700 0.268 0.000 0.984 199 V N 3.544 123.483 119.914 0.043 0.000 2.349 199 V HA 0.211 4.341 4.120 0.017 0.000 0.284 199 V C 0.228 176.322 176.094 0.000 0.000 1.014 199 V CA -0.656 61.629 62.300 -0.026 0.000 0.826 199 V CB 1.724 33.470 31.823 -0.128 0.000 1.009 199 V HN 0.269 nan 8.190 nan 0.000 0.431 200 V N 4.250 124.162 119.914 -0.004 0.000 2.398 200 V HA 0.492 4.622 4.120 0.017 0.000 0.286 200 V C -0.239 175.836 176.094 -0.031 0.000 1.026 200 V CA -0.274 62.000 62.300 -0.044 0.000 0.868 200 V CB 1.705 33.481 31.823 -0.078 0.000 0.982 200 V HN 0.994 nan 8.190 nan 0.000 0.443 201 c N 2.752 121.321 118.600 -0.051 0.000 2.397 201 c HA 0.539 5.119 4.570 0.017 0.000 0.325 201 c C 0.771 174.830 174.090 -0.052 0.000 1.201 201 c CA -0.904 55.393 56.329 -0.053 0.000 1.377 201 c CB 0.409 42.870 42.510 -0.082 0.000 2.038 201 c HN 0.999 nan 8.230 nan 0.000 0.457 202 S N 1.314 116.992 115.700 -0.036 0.000 3.682 202 S HA -0.097 4.383 4.470 0.017 0.000 0.354 202 S C 1.222 175.802 174.600 -0.033 0.000 1.034 202 S CA 1.621 59.803 58.200 -0.031 0.000 1.084 202 S CB -1.497 61.681 63.200 -0.038 0.000 0.903 202 S HN 2.527 nan 8.310 nan 0.000 0.470 203 G N -0.813 107.966 108.800 -0.034 0.000 2.148 203 G HA2 -0.328 3.642 3.960 0.017 0.000 0.254 203 G HA3 -0.328 3.642 3.960 0.017 0.000 0.254 203 G C -0.000 174.853 174.900 -0.078 0.000 0.981 203 G CA 0.923 45.996 45.100 -0.045 0.000 0.670 203 G HN 0.592 nan 8.290 nan 0.000 0.528 210 Q N 2.307 122.128 119.800 0.035 0.000 2.378 210 Q HA 0.501 4.851 4.340 0.017 0.000 0.216 210 Q C 0.577 176.746 176.000 0.281 0.000 0.892 210 Q CA 0.775 56.628 55.803 0.083 0.000 0.931 210 Q CB 1.897 30.610 28.738 -0.043 0.000 1.086 210 Q HN 0.750 nan 8.270 nan 0.000 0.528 211 G N 0.313 109.279 108.800 0.278 0.000 2.672 211 G HA2 0.674 4.644 3.960 0.017 0.000 0.292 211 G HA3 0.674 4.644 3.960 0.017 0.000 0.292 211 G C -1.322 173.680 174.900 0.171 0.000 1.375 211 G CA -0.567 44.721 45.100 0.314 0.000 0.890 211 G HN 0.015 nan 8.290 nan 0.000 0.476 212 I N 0.728 121.401 120.570 0.172 0.000 2.498 212 I HA 0.254 4.435 4.170 0.017 0.000 0.290 212 I C 0.023 176.279 176.117 0.232 0.000 1.032 212 I CA -1.119 60.276 61.300 0.159 0.000 1.073 212 I CB 2.380 40.436 38.000 0.094 0.000 1.251 212 I HN 0.142 nan 8.210 nan 0.000 0.426 213 V N 5.027 125.097 119.914 0.260 0.000 2.475 213 V HA -0.053 4.077 4.120 0.017 0.000 0.292 213 V C 0.882 177.042 176.094 0.109 0.000 1.003 213 V CA 0.825 63.258 62.300 0.222 0.000 1.120 213 V CB 0.579 32.535 31.823 0.223 0.000 0.937 213 V HN 0.990 nan 8.190 nan 0.000 0.476 214 S N 5.241 120.908 115.700 -0.054 0.000 3.142 214 S HA 0.349 4.829 4.470 0.017 0.000 0.223 214 S C 0.079 174.782 174.600 0.172 0.000 0.939 214 S CA 0.092 58.385 58.200 0.155 0.000 0.826 214 S CB 0.521 63.798 63.200 0.128 0.000 0.823 214 S HN 0.885 nan 8.310 nan 0.000 0.612 215 W N -0.166 120.971 121.300 -0.272 0.000 2.874 215 W HA 0.624 5.294 4.660 0.018 0.000 0.403 215 W C -0.331 175.999 176.519 -0.314 0.000 1.144 215 W CA -0.376 56.810 57.345 -0.266 0.000 1.175 215 W CB 0.255 29.560 29.460 -0.259 0.000 1.483 215 W HN 0.633 nan 8.180 nan 0.000 0.591 216 G N 0.178 109.004 108.800 0.043 0.000 2.317 216 G HA2 0.402 4.372 3.960 0.017 0.000 0.293 216 G HA3 0.402 4.372 3.960 0.017 0.000 0.293 216 G C -1.983 173.050 174.900 0.221 0.000 1.287 216 G CA -0.015 45.033 45.100 -0.087 0.000 0.850 216 G HN 0.749 nan 8.290 nan 0.000 0.515 220 c N 0.808 119.440 118.600 0.053 0.000 3.359 220 c HA 0.805 5.385 4.570 0.017 0.000 0.194 220 c C -0.500 173.617 174.090 0.045 0.000 1.659 220 c CA -0.679 55.678 56.329 0.046 0.000 1.338 220 c CB -0.780 41.749 42.510 0.032 0.000 2.109 220 c HN 0.621 nan 8.230 nan 0.000 0.518 221 Q N -0.094 119.735 119.800 0.048 0.000 2.896 221 Q HA 0.281 4.631 4.340 0.017 0.000 0.241 221 Q C -0.623 175.394 176.000 0.029 0.000 0.999 221 Q CA -0.260 55.564 55.803 0.035 0.000 0.912 221 Q CB 0.562 29.322 28.738 0.037 0.000 2.012 221 Q HN 0.505 nan 8.270 nan 0.000 0.489 222 K N 0.793 121.203 120.400 0.018 0.000 2.448 222 K HA 0.263 4.593 4.320 0.017 0.000 0.278 222 K C 0.487 177.079 176.600 -0.013 0.000 1.009 222 K CA 0.940 57.233 56.287 0.011 0.000 0.995 222 K CB -0.750 31.754 32.500 0.007 0.000 0.917 222 K HN 0.734 nan 8.250 nan 0.000 0.481 223 N N 0.114 118.802 118.700 -0.020 0.000 2.741 223 N HA -0.151 4.599 4.740 0.017 0.000 0.250 223 N C -0.820 174.606 175.510 -0.140 0.000 1.115 223 N CA 0.891 53.902 53.050 -0.066 0.000 0.724 223 N CB -0.408 38.038 38.487 -0.068 0.000 1.090 223 N HN 0.612 nan 8.380 nan 0.000 0.558 224 K N -0.211 120.138 120.400 -0.085 0.000 2.920 224 K HA 0.273 4.603 4.320 0.017 0.000 0.175 224 K C -2.599 174.034 176.600 0.055 0.000 1.099 224 K CA -1.099 55.126 56.287 -0.103 0.000 0.939 224 K CB 1.687 34.180 32.500 -0.011 0.000 1.148 224 K HN 0.092 nan 8.250 nan 0.000 0.613 225 P HA 0.098 nan 4.420 nan 0.000 0.275 225 P C 0.487 177.822 177.300 0.058 0.000 1.266 225 P CA -0.182 62.971 63.100 0.089 0.000 0.793 225 P CB 0.724 32.468 31.700 0.073 0.000 1.074 226 G N -0.586 108.216 108.800 0.003 0.000 2.527 226 G HA2 0.434 4.404 3.960 0.017 0.000 0.248 226 G HA3 0.434 4.404 3.960 0.017 0.000 0.248 226 G C -0.707 173.848 174.900 -0.575 0.000 1.231 226 G CA -0.341 44.590 45.100 -0.281 0.000 0.838 226 G HN 0.328 nan 8.290 nan 0.000 0.570 227 V N 1.515 120.769 119.914 -1.099 0.000 2.495 227 V HA 0.483 4.613 4.120 0.017 0.000 0.298 227 V C -1.061 174.270 176.094 -1.271 0.000 1.031 227 V CA -0.701 60.895 62.300 -1.174 0.000 0.871 227 V CB 1.096 31.810 31.823 -1.848 0.000 0.988 227 V HN 0.639 nan 8.190 nan 0.000 0.432 228 Y N 0.617 120.511 120.300 -0.676 0.000 2.462 228 Y HA 0.478 5.038 4.550 0.018 0.000 0.346 228 Y C 0.801 176.415 175.900 -0.477 0.000 0.976 228 Y CA -0.870 56.849 58.100 -0.635 0.000 1.044 228 Y CB 1.913 39.768 38.460 -1.007 0.000 1.230 228 Y HN 0.572 nan 8.280 nan 0.000 0.455 229 T N 2.729 117.256 114.554 -0.045 0.000 2.902 229 T HA 0.016 4.376 4.350 0.017 0.000 0.301 229 T C 0.094 174.925 174.700 0.218 0.000 1.012 229 T CA -0.286 61.864 62.100 0.083 0.000 1.151 229 T CB 0.121 69.026 68.868 0.062 0.000 0.946 229 T HN 0.427 nan 8.240 nan 0.000 0.542 230 K N 3.952 124.565 120.400 0.356 0.000 2.184 230 K HA 0.252 4.582 4.320 0.017 0.000 0.259 230 K C 0.960 177.813 176.600 0.422 0.000 1.119 230 K CA -0.362 56.214 56.287 0.483 0.000 0.991 230 K CB -0.144 32.602 32.500 0.409 0.000 1.522 230 K HN 0.385 nan 8.250 nan 0.000 0.405 231 V N 3.197 123.342 119.914 0.385 0.000 2.469 231 V HA -0.346 3.784 4.120 0.017 0.000 0.251 231 V C 2.331 178.596 176.094 0.284 0.000 1.064 231 V CA 1.883 64.399 62.300 0.361 0.000 1.066 231 V CB -0.994 30.968 31.823 0.232 0.000 0.667 231 V HN 1.017 nan 8.190 nan 0.000 0.461 232 c N 0.506 119.202 118.600 0.161 0.000 2.410 232 c HA -0.116 4.464 4.570 0.017 0.000 0.281 232 c C 2.313 176.417 174.090 0.023 0.000 1.318 232 c CA 0.708 57.080 56.329 0.072 0.000 1.776 232 c CB -1.682 40.838 42.510 0.017 0.000 1.942 232 c HN 0.580 nan 8.230 nan 0.000 0.508 233 N N 0.357 119.020 118.700 -0.061 0.000 2.512 233 N HA -0.005 4.745 4.740 0.017 0.000 0.183 233 N C 0.718 175.978 175.510 -0.416 0.000 1.073 233 N CA 1.111 53.974 53.050 -0.312 0.000 0.911 233 N CB -0.420 37.733 38.487 -0.557 0.000 0.964 233 N HN 0.784 nan 8.380 nan 0.000 0.447 234 Y N -1.186 119.184 120.300 0.117 0.000 2.531 234 Y HA 0.270 4.830 4.550 0.017 0.000 0.249 234 Y C 1.762 177.819 175.900 0.262 0.000 1.168 234 Y CA -0.306 57.930 58.100 0.226 0.000 1.226 234 Y CB 0.204 38.815 38.460 0.252 0.000 1.177 234 Y HN -0.206 nan 8.280 nan 0.000 0.527 235 V N -0.838 119.223 119.914 0.244 0.000 2.343 235 V HA -0.280 3.850 4.120 0.017 0.000 0.247 235 V C 2.099 178.268 176.094 0.124 0.000 1.051 235 V CA 2.406 64.799 62.300 0.155 0.000 1.036 235 V CB -0.589 31.284 31.823 0.083 0.000 0.654 235 V HN 0.367 nan 8.190 nan 0.000 0.451 236 S N -1.321 114.460 115.700 0.133 0.000 2.356 236 S HA -0.255 4.225 4.470 0.017 0.000 0.223 236 S C 1.516 176.192 174.600 0.127 0.000 1.032 236 S CA 1.795 60.055 58.200 0.099 0.000 1.005 236 S CB -0.502 62.753 63.200 0.092 0.000 0.867 236 S HN 0.799 nan 8.310 nan 0.000 0.449 237 W N 2.338 123.678 121.300 0.068 0.000 2.338 237 W HA -0.105 4.565 4.660 0.016 0.000 0.304 237 W C 1.626 178.155 176.519 0.017 0.000 1.212 237 W CA 1.127 58.517 57.345 0.074 0.000 1.264 237 W CB -0.460 29.127 29.460 0.213 0.000 1.142 237 W HN 0.209 nan 8.180 nan 0.000 0.512 238 I N 0.768 121.309 120.570 -0.048 0.000 2.202 238 I HA -0.306 3.874 4.170 0.017 0.000 0.242 238 I C 2.373 178.231 176.117 -0.432 0.000 1.091 238 I CA 1.679 62.749 61.300 -0.383 0.000 1.368 238 I CB -0.595 37.354 38.000 -0.085 0.000 1.058 238 I HN -0.085 nan 8.210 nan 0.000 0.410 239 K N 0.365 120.622 120.400 -0.237 0.000 2.097 239 K HA -0.174 4.156 4.320 0.017 0.000 0.205 239 K C 2.153 178.602 176.600 -0.252 0.000 1.050 239 K CA 1.187 57.341 56.287 -0.221 0.000 0.938 239 K CB -0.127 32.305 32.500 -0.113 0.000 0.718 239 K HN 0.404 nan 8.250 nan 0.000 0.442 240 Q N -0.141 119.517 119.800 -0.238 0.000 2.123 240 Q HA -0.077 4.273 4.340 0.017 0.000 0.199 240 Q C 1.990 177.804 176.000 -0.309 0.000 0.966 240 Q CA 1.451 57.128 55.803 -0.210 0.000 0.845 240 Q CB 0.052 28.713 28.738 -0.128 0.000 0.907 240 Q HN 0.257 nan 8.270 nan 0.000 0.439 241 T N 1.939 116.180 114.554 -0.522 0.000 2.737 241 T HA -0.102 4.258 4.350 0.017 0.000 0.265 241 T C 1.988 176.336 174.700 -0.585 0.000 1.038 241 T CA 1.353 63.097 62.100 -0.593 0.000 1.144 241 T CB -0.268 67.991 68.868 -1.014 0.000 0.866 241 T HN 0.453 nan 8.240 nan 0.000 0.434 242 I N 0.383 120.469 120.570 -0.807 0.000 2.361 242 I HA 0.015 4.195 4.170 0.017 0.000 0.251 242 I C 2.560 178.432 176.117 -0.408 0.000 1.133 242 I CA 1.351 62.039 61.300 -1.020 0.000 1.413 242 I CB -0.561 36.641 38.000 -1.331 0.000 1.073 242 I HN 0.108 nan 8.210 nan 0.000 0.424 243 A N 0.693 123.341 122.820 -0.286 0.000 2.119 243 A HA 0.011 4.341 4.320 0.017 0.000 0.217 243 A C 2.198 179.737 177.584 -0.075 0.000 1.153 243 A CA 1.487 53.445 52.037 -0.132 0.000 0.692 243 A CB -0.482 18.447 19.000 -0.119 0.000 0.799 243 A HN 0.523 nan 8.150 nan 0.000 0.458 244 S N -0.013 115.628 115.700 -0.099 0.000 2.557 244 S HA 0.205 4.685 4.470 0.017 0.000 0.223 244 S C 0.326 174.934 174.600 0.013 0.000 0.969 244 S CA -0.511 57.663 58.200 -0.042 0.000 0.927 244 S CB -0.055 63.108 63.200 -0.061 0.000 0.806 244 S HN 0.592 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.743 118.700 0.072 0.000 1.763 245 N HA 0.000 4.750 4.740 0.017 0.000 0.220 245 N CA 0.000 53.171 53.050 0.201 0.000 0.885 245 N CB 0.000 38.645 38.487 0.264 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667