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 1v2l_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SETYNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSASSFI ITSNMFcAYL EGKDAcQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GEXGcQKNKP 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 0.000 176.097 176.117 -0.033 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 16 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 17 V N 4.224 124.131 119.914 -0.013 0.000 2.427 17 V HA 0.692 4.812 4.120 -0.000 0.000 0.286 17 V C 1.144 177.228 176.094 -0.016 0.000 1.034 17 V CA 0.553 62.842 62.300 -0.018 0.000 0.893 17 V CB 1.321 33.139 31.823 -0.009 0.000 0.982 17 V HN 1.139 nan 8.190 nan 0.000 0.452 18 G N 3.552 112.338 108.800 -0.023 0.000 2.153 18 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.252 18 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.252 18 G C 0.493 175.390 174.900 -0.006 0.000 0.994 18 G CA 0.246 45.330 45.100 -0.026 0.000 0.698 18 G HN 1.287 nan 8.290 nan 0.000 0.521 19 G N -0.722 108.072 108.800 -0.011 0.000 2.606 19 G HA2 0.851 4.811 3.960 -0.000 0.000 0.262 19 G HA3 0.851 4.811 3.960 -0.000 0.000 0.262 19 G C -0.303 174.632 174.900 0.057 0.000 1.394 19 G CA -0.384 44.708 45.100 -0.014 0.000 1.044 19 G HN 1.321 nan 8.290 nan 0.000 0.553 20 Y N -3.338 116.939 120.300 -0.038 0.000 2.609 20 Y HA 0.671 5.221 4.550 -0.000 0.000 0.342 20 Y C -0.170 175.702 175.900 -0.048 0.000 1.058 20 Y CA -1.360 56.718 58.100 -0.037 0.000 1.055 20 Y CB 0.643 39.084 38.460 -0.031 0.000 1.292 20 Y HN 0.405 nan 8.280 nan 0.000 0.476 21 T N 1.772 116.392 114.554 0.110 0.000 2.769 21 T HA 0.070 4.420 4.350 -0.000 0.000 0.293 21 T C 0.858 175.603 174.700 0.074 0.000 0.931 21 T CA -0.231 61.880 62.100 0.018 0.000 1.139 21 T CB 0.191 69.087 68.868 0.047 0.000 0.881 21 T HN 0.916 nan 8.240 nan 0.000 0.532 22 c N 2.787 121.327 118.600 -0.100 0.000 2.413 22 c HA 0.303 4.873 4.570 -0.000 0.000 0.276 22 c C 1.707 175.823 174.090 0.043 0.000 1.236 22 c CA 0.594 56.894 56.329 -0.047 0.000 1.735 22 c CB -1.612 40.792 42.510 -0.176 0.000 2.031 22 c HN 1.239 nan 8.230 nan 0.000 0.474 23 G N -1.010 107.793 108.800 0.004 0.000 2.841 23 G HA2 0.438 4.397 3.960 -0.000 0.000 0.684 23 G HA3 0.438 4.397 3.960 -0.000 0.000 0.684 23 G C -0.522 174.376 174.900 -0.004 0.000 1.273 23 G CA -0.463 44.646 45.100 0.016 0.000 0.811 23 G HN 1.064 nan 8.290 nan 0.000 0.631 24 A N 2.303 125.129 122.820 0.010 0.000 2.553 24 A HA 0.453 4.773 4.320 -0.000 0.000 0.258 24 A C 1.495 179.080 177.584 0.002 0.000 1.069 24 A CA 1.160 53.206 52.037 0.014 0.000 0.767 24 A CB -0.278 18.736 19.000 0.025 0.000 0.997 24 A HN 1.991 nan 8.150 nan 0.000 0.512 25 N N 1.104 119.801 118.700 -0.005 0.000 2.714 25 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 25 N C 0.886 176.368 175.510 -0.046 0.000 1.117 25 N CA 1.618 54.656 53.050 -0.021 0.000 0.719 25 N CB -1.801 36.686 38.487 0.000 0.000 1.081 25 N HN 1.074 nan 8.380 nan 0.000 0.557 26 T N -4.001 110.517 114.554 -0.060 0.000 3.113 26 T HA 0.214 4.563 4.350 -0.000 0.000 0.256 26 T C 0.840 175.472 174.700 -0.114 0.000 1.131 26 T CA 0.423 62.491 62.100 -0.054 0.000 1.074 26 T CB 0.403 69.258 68.868 -0.021 0.000 0.944 26 T HN 0.039 nan 8.240 nan 0.000 0.516 27 V N 3.611 123.392 119.914 -0.222 0.000 2.320 27 V HA 0.293 4.413 4.120 -0.000 0.000 0.257 27 V C -1.557 174.216 176.094 -0.535 0.000 0.996 27 V CA -1.672 60.334 62.300 -0.491 0.000 0.928 27 V CB 1.067 32.585 31.823 -0.508 0.000 1.169 27 V HN 0.184 nan 8.190 nan 0.000 0.475 28 P HA -0.167 nan 4.420 nan 0.000 0.223 28 P C 0.961 178.210 177.300 -0.086 0.000 1.144 28 P CA 1.353 64.368 63.100 -0.142 0.000 0.783 28 P CB 0.059 31.748 31.700 -0.018 0.000 0.771 29 Y N -1.458 118.865 120.300 0.038 0.000 2.482 29 Y HA 0.403 4.953 4.550 -0.000 0.000 0.270 29 Y C 1.173 177.108 175.900 0.058 0.000 1.152 29 Y CA -1.189 56.940 58.100 0.047 0.000 1.292 29 Y CB -1.317 37.167 38.460 0.039 0.000 1.070 29 Y HN -0.139 nan 8.280 nan 0.000 0.528 30 Q N 2.761 122.467 119.800 -0.157 0.000 2.304 30 Q HA 0.434 4.774 4.340 -0.000 0.000 0.260 30 Q C -0.479 175.610 176.000 0.149 0.000 0.965 30 Q CA -0.415 55.387 55.803 -0.002 0.000 0.898 30 Q CB 1.254 29.881 28.738 -0.185 0.000 1.196 30 Q HN 0.351 nan 8.270 nan 0.000 0.402 31 V N 0.830 120.871 119.914 0.212 0.000 3.001 31 V HA 0.854 4.974 4.120 -0.000 0.000 0.314 31 V C -0.778 175.478 176.094 0.271 0.000 1.099 31 V CA -0.682 61.744 62.300 0.210 0.000 0.989 31 V CB 2.055 33.947 31.823 0.116 0.000 1.040 31 V HN 0.740 nan 8.190 nan 0.000 0.434 32 S N 2.999 118.768 115.700 0.116 0.000 2.454 32 S HA 0.714 5.184 4.470 -0.000 0.000 0.306 32 S C -0.727 173.770 174.600 -0.172 0.000 1.100 32 S CA -0.750 57.451 58.200 0.002 0.000 1.087 32 S CB 0.773 63.761 63.200 -0.353 0.000 1.019 32 S HN 0.813 nan 8.310 nan 0.000 0.480 33 L N 5.193 126.189 121.223 -0.380 0.000 2.275 33 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 33 L C 0.627 177.098 176.870 -0.665 0.000 1.046 33 L CA -0.642 53.850 54.840 -0.579 0.000 0.805 33 L CB 0.986 42.495 42.059 -0.916 0.000 1.193 33 L HN 0.682 nan 8.230 nan 0.000 0.426 38 G N 0.497 109.105 108.800 -0.322 0.000 2.201 38 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.212 38 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.212 38 G C -0.215 174.720 174.900 0.059 0.000 0.994 38 G CA 0.554 45.596 45.100 -0.097 0.000 0.644 38 G HN 1.926 nan 8.290 nan 0.000 0.508 39 Y N -2.329 117.948 120.300 -0.039 0.000 2.732 39 Y HA 0.681 5.231 4.550 -0.000 0.000 0.342 39 Y C -0.489 175.421 175.900 0.017 0.000 1.203 39 Y CA -1.431 56.650 58.100 -0.033 0.000 1.092 39 Y CB 0.049 38.487 38.460 -0.036 0.000 1.345 39 Y HN 0.448 nan 8.280 nan 0.000 0.458 40 H N 2.223 121.291 119.070 -0.004 0.000 2.803 40 H HA 0.358 4.914 4.556 -0.000 0.000 0.330 40 H C -0.094 175.284 175.328 0.085 0.000 1.057 40 H CA 0.314 56.290 56.048 -0.120 0.000 1.458 40 H CB 0.572 30.204 29.762 -0.216 0.000 1.470 40 H HN 0.666 nan 8.280 nan 0.000 0.560 41 F N 1.019 120.552 119.950 -0.696 0.000 2.880 41 F HA 0.446 4.973 4.527 -0.000 0.000 0.346 41 F C -0.585 174.957 175.800 -0.430 0.000 1.054 41 F CA -0.696 57.067 58.000 -0.394 0.000 1.151 41 F CB 0.026 38.904 39.000 -0.204 0.000 1.066 41 F HN 0.483 nan 8.300 nan 0.000 0.566 42 c N 0.452 118.306 118.600 -1.243 0.000 3.312 42 c HA 0.758 5.328 4.570 -0.000 0.000 0.332 42 c C 0.569 174.425 174.090 -0.391 0.000 1.340 42 c CA -0.543 55.408 56.329 -0.629 0.000 1.265 42 c CB 1.173 43.361 42.510 -0.537 0.000 1.563 42 c HN 0.701 nan 8.230 nan 0.000 0.471 43 G N -0.213 108.562 108.800 -0.042 0.000 2.613 43 G HA2 0.846 4.806 3.960 -0.000 0.000 0.303 43 G HA3 0.846 4.806 3.960 -0.000 0.000 0.303 43 G C -0.329 174.587 174.900 0.028 0.000 1.312 43 G CA 0.152 45.327 45.100 0.126 0.000 1.036 43 G HN 1.470 nan 8.290 nan 0.000 0.513 44 G N -1.829 107.027 108.800 0.093 0.000 2.559 44 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 44 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 44 G C -1.404 173.578 174.900 0.136 0.000 1.424 44 G CA -0.297 44.849 45.100 0.078 0.000 0.786 44 G HN 0.889 nan 8.290 nan 0.000 0.485 45 S N -0.663 115.120 115.700 0.139 0.000 2.557 45 S HA 0.535 5.005 4.470 -0.000 0.000 0.291 45 S C -0.886 173.810 174.600 0.160 0.000 1.116 45 S CA -0.504 57.808 58.200 0.188 0.000 0.992 45 S CB 1.758 65.052 63.200 0.158 0.000 1.028 45 S HN 0.765 nan 8.310 nan 0.000 0.484 46 L N 4.810 126.145 121.223 0.186 0.000 2.313 46 L HA 0.462 4.802 4.340 -0.000 0.000 0.282 46 L C 0.582 177.533 176.870 0.134 0.000 1.092 46 L CA 0.167 55.100 54.840 0.155 0.000 0.831 46 L CB 0.134 42.283 42.059 0.151 0.000 1.159 46 L HN 0.819 nan 8.230 nan 0.000 0.442 47 I N 1.071 121.716 120.570 0.125 0.000 4.070 47 I HA 0.431 4.600 4.170 -0.000 0.000 0.328 47 I C -0.173 175.997 176.117 0.088 0.000 1.298 47 I CA -0.189 61.162 61.300 0.086 0.000 1.173 47 I CB -0.132 37.905 38.000 0.062 0.000 1.051 47 I HN 0.705 nan 8.210 nan 0.000 0.409 48 N N -0.569 118.209 118.700 0.129 0.000 3.355 48 N HA 0.066 4.806 4.740 -0.000 0.000 0.238 48 N C 0.403 175.992 175.510 0.132 0.000 1.466 48 N CA -0.101 53.024 53.050 0.124 0.000 0.882 48 N CB 0.570 39.137 38.487 0.133 0.000 1.406 48 N HN -0.095 nan 8.380 nan 0.000 0.500 49 S N -1.246 114.518 115.700 0.105 0.000 2.465 49 S HA -0.195 4.275 4.470 -0.000 0.000 0.241 49 S C 0.651 175.283 174.600 0.052 0.000 1.000 49 S CA 1.339 59.583 58.200 0.073 0.000 0.964 49 S CB -0.523 62.710 63.200 0.054 0.000 0.763 49 S HN 0.648 nan 8.310 nan 0.000 0.512 50 Q N -1.362 118.488 119.800 0.083 0.000 2.164 50 Q HA 0.302 4.642 4.340 -0.000 0.000 0.226 50 Q C -1.190 174.661 176.000 -0.248 0.000 0.813 50 Q CA -0.281 55.472 55.803 -0.082 0.000 0.978 50 Q CB 0.670 29.332 28.738 -0.127 0.000 1.149 50 Q HN 0.617 nan 8.270 nan 0.000 0.489 51 W N 0.343 121.643 121.300 -0.001 0.000 2.915 51 W HA 0.590 5.250 4.660 -0.000 0.000 0.337 51 W C -0.801 175.723 176.519 0.008 0.000 1.102 51 W CA -0.660 56.681 57.345 -0.006 0.000 1.224 51 W CB 1.456 30.900 29.460 -0.027 0.000 1.416 51 W HN -0.349 nan 8.180 nan 0.000 0.503 52 V N 3.129 123.195 119.914 0.254 0.000 2.735 52 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 52 V C -0.670 175.531 176.094 0.178 0.000 1.061 52 V CA -1.125 61.275 62.300 0.168 0.000 0.913 52 V CB 1.928 33.806 31.823 0.092 0.000 1.005 52 V HN 0.290 nan 8.190 nan 0.000 0.428 53 V N 2.973 122.970 119.914 0.138 0.000 2.513 53 V HA 0.810 4.930 4.120 -0.000 0.000 0.299 53 V C 0.070 176.216 176.094 0.087 0.000 1.035 53 V CA -0.000 62.373 62.300 0.123 0.000 0.889 53 V CB 1.744 33.634 31.823 0.112 0.000 0.988 53 V HN 0.963 nan 8.190 nan 0.000 0.440 54 S N 2.247 117.985 115.700 0.063 0.000 2.880 54 S HA 0.868 5.338 4.470 -0.000 0.000 0.308 54 S C -0.762 173.817 174.600 -0.034 0.000 1.195 54 S CA 0.110 58.316 58.200 0.010 0.000 0.866 54 S CB 1.675 64.862 63.200 -0.022 0.000 1.254 54 S HN 1.185 nan 8.310 nan 0.000 0.571 55 A N 0.631 123.382 122.820 -0.115 0.000 2.310 55 A HA 0.746 5.066 4.320 -0.000 0.000 0.299 55 A C 1.157 178.571 177.584 -0.284 0.000 1.147 55 A CA 0.168 52.086 52.037 -0.199 0.000 0.818 55 A CB 0.443 19.271 19.000 -0.286 0.000 1.096 55 A HN 1.344 nan 8.150 nan 0.000 0.495 56 A N 1.164 123.754 122.820 -0.384 0.000 1.972 56 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 56 A C 1.734 178.979 177.584 -0.565 0.000 1.169 56 A CA 1.758 53.445 52.037 -0.584 0.000 0.635 56 A CB -0.951 17.352 19.000 -1.162 0.000 0.810 56 A HN 1.089 nan 8.150 nan 0.000 0.446 57 H N -2.256 116.482 119.070 -0.552 0.000 2.563 57 H HA 0.018 4.574 4.556 -0.000 0.000 0.272 57 H C 1.143 176.443 175.328 -0.047 0.000 1.005 57 H CA 1.144 57.026 56.048 -0.277 0.000 1.171 57 H CB -0.568 28.914 29.762 -0.467 0.000 1.351 57 H HN 0.389 nan 8.280 nan 0.000 0.602 58 c N 1.093 119.497 118.600 -0.326 0.000 2.697 58 c HA 0.091 4.661 4.570 -0.000 0.000 0.267 58 c C 0.801 174.943 174.090 0.086 0.000 1.278 58 c CA -0.684 55.593 56.329 -0.086 0.000 1.708 58 c CB -2.122 40.304 42.510 -0.140 0.000 1.860 58 c HN 0.586 nan 8.230 nan 0.000 0.589 59 Y N 2.989 123.253 120.300 -0.059 0.000 2.712 59 Y HA 0.293 4.843 4.550 -0.000 0.000 0.333 59 Y C 0.289 176.152 175.900 -0.062 0.000 1.225 59 Y CA 0.951 59.030 58.100 -0.035 0.000 1.499 59 Y CB 0.134 38.560 38.460 -0.055 0.000 1.288 59 Y HN 0.270 nan 8.280 nan 0.000 0.575 60 K N 3.281 122.931 120.400 -1.250 0.000 2.568 60 K HA 0.406 4.726 4.320 -0.000 0.000 0.273 60 K C -1.355 174.635 176.600 -1.016 0.000 0.951 60 K CA -0.650 55.032 56.287 -1.009 0.000 0.854 60 K CB 1.377 33.415 32.500 -0.769 0.000 1.424 60 K HN 0.728 nan 8.250 nan 0.000 0.427 61 S N 0.505 115.850 115.700 -0.592 0.000 2.586 61 S HA 0.539 5.009 4.470 -0.000 0.000 0.274 61 S C 0.670 175.129 174.600 -0.234 0.000 1.281 61 S CA 0.279 58.298 58.200 -0.303 0.000 1.035 61 S CB 1.168 64.305 63.200 -0.106 0.000 0.962 61 S HN 1.169 nan 8.310 nan 0.000 0.512 62 G N 1.718 110.427 108.800 -0.153 0.000 2.298 62 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.287 62 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.287 62 G C -0.197 174.621 174.900 -0.136 0.000 1.075 62 G CA -0.058 44.967 45.100 -0.125 0.000 0.960 62 G HN 0.819 nan 8.290 nan 0.000 0.502 63 I N -0.075 120.423 120.570 -0.120 0.000 2.474 63 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 63 I C 0.672 176.745 176.117 -0.074 0.000 1.048 63 I CA -0.191 61.068 61.300 -0.070 0.000 1.383 63 I CB 1.535 39.518 38.000 -0.028 0.000 1.412 63 I HN 0.363 nan 8.210 nan 0.000 0.531 64 Q N 5.500 125.247 119.800 -0.089 0.000 2.333 64 Q HA 0.485 4.825 4.340 -0.000 0.000 0.267 64 Q C -1.622 174.301 176.000 -0.128 0.000 1.012 64 Q CA -0.710 55.026 55.803 -0.111 0.000 0.824 64 Q CB 2.179 30.824 28.738 -0.155 0.000 1.290 64 Q HN 0.473 nan 8.270 nan 0.000 0.449 65 V N 4.614 124.477 119.914 -0.086 0.000 2.439 65 V HA 0.463 4.583 4.120 -0.000 0.000 0.282 65 V C -0.199 175.875 176.094 -0.032 0.000 1.039 65 V CA -0.449 61.809 62.300 -0.068 0.000 0.913 65 V CB 1.382 33.186 31.823 -0.031 0.000 0.983 65 V HN 0.740 nan 8.190 nan 0.000 0.460 66 R N 5.330 125.802 120.500 -0.047 0.000 2.360 66 R HA 0.669 5.009 4.340 -0.000 0.000 0.318 66 R C -1.046 175.320 176.300 0.110 0.000 0.950 66 R CA -0.517 55.614 56.100 0.051 0.000 0.837 66 R CB 1.470 31.678 30.300 -0.152 0.000 1.165 66 R HN 0.582 nan 8.270 nan 0.000 0.458 70 E N 0.418 120.718 120.200 0.168 0.000 2.313 70 E HA 0.413 4.763 4.350 -0.000 0.000 0.272 70 E C 0.070 176.859 176.600 0.314 0.000 1.038 70 E CA -0.194 56.328 56.400 0.202 0.000 0.863 70 E CB 2.594 32.367 29.700 0.121 0.000 1.060 70 E HN 0.212 nan 8.360 nan 0.000 0.402 71 D N 0.740 121.297 120.400 0.263 0.000 3.106 71 D HA -0.063 4.577 4.640 -0.000 0.000 0.216 71 D C -0.166 176.344 176.300 0.351 0.000 1.540 71 D CA -0.117 54.056 54.000 0.287 0.000 1.389 71 D CB 0.239 41.122 40.800 0.138 0.000 1.080 71 D HN 0.239 nan 8.370 nan 0.000 0.270 72 N N 1.293 120.102 118.700 0.181 0.000 2.401 72 N HA 0.085 4.825 4.740 -0.000 0.000 0.255 72 N C 1.156 176.679 175.510 0.022 0.000 1.110 72 N CA -0.087 53.039 53.050 0.127 0.000 0.949 72 N CB 0.620 39.154 38.487 0.080 0.000 1.110 72 N HN 0.450 nan 8.380 nan 0.000 0.490 73 I N 0.229 120.724 120.570 -0.125 0.000 3.334 73 I HA 0.049 4.218 4.170 -0.000 0.000 0.282 73 I C 0.329 176.363 176.117 -0.139 0.000 1.313 73 I CA 0.542 61.675 61.300 -0.280 0.000 1.396 73 I CB -0.088 37.509 38.000 -0.672 0.000 1.054 73 I HN 0.204 nan 8.210 nan 0.000 0.495 74 N N 0.676 119.341 118.700 -0.058 0.000 2.184 74 N HA 0.266 5.006 4.740 -0.000 0.000 0.206 74 N C -0.430 175.085 175.510 0.009 0.000 1.151 74 N CA 0.236 53.273 53.050 -0.022 0.000 0.878 74 N CB 1.927 40.408 38.487 -0.010 0.000 1.014 74 N HN 0.162 nan 8.380 nan 0.000 0.512 75 V N 1.395 121.321 119.914 0.020 0.000 2.577 75 V HA 0.316 4.436 4.120 -0.000 0.000 0.303 75 V C 0.066 176.183 176.094 0.039 0.000 1.042 75 V CA -0.865 61.452 62.300 0.029 0.000 0.872 75 V CB 2.632 34.472 31.823 0.028 0.000 0.998 75 V HN -0.265 nan 8.190 nan 0.000 0.423 76 V N 4.719 124.654 119.914 0.036 0.000 2.415 76 V HA 0.150 4.270 4.120 -0.000 0.000 0.267 76 V C 1.080 177.177 176.094 0.006 0.000 1.042 76 V CA 0.328 62.642 62.300 0.023 0.000 1.000 76 V CB 0.506 32.333 31.823 0.007 0.000 1.015 76 V HN 1.012 nan 8.190 nan 0.000 0.478 77 E N 3.503 123.706 120.200 0.006 0.000 2.452 77 E HA 0.254 4.604 4.350 -0.000 0.000 0.197 77 E C 1.622 178.215 176.600 -0.012 0.000 1.022 77 E CA 0.605 57.008 56.400 0.004 0.000 0.890 77 E CB 0.657 30.370 29.700 0.021 0.000 0.918 77 E HN 1.033 nan 8.360 nan 0.000 0.496 78 G N 1.530 110.309 108.800 -0.036 0.000 2.184 78 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.206 78 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.206 78 G C 0.545 175.413 174.900 -0.052 0.000 0.995 78 G CA -0.057 45.014 45.100 -0.048 0.000 0.651 78 G HN 0.165 nan 8.290 nan 0.000 0.511 79 N N 0.515 119.188 118.700 -0.045 0.000 2.170 79 N HA 0.181 4.921 4.740 -0.000 0.000 0.222 79 N C 0.029 175.510 175.510 -0.050 0.000 1.218 79 N CA 0.103 53.131 53.050 -0.037 0.000 0.889 79 N CB 0.860 39.342 38.487 -0.008 0.000 1.083 79 N HN 0.533 nan 8.380 nan 0.000 0.520 80 E N 1.034 121.172 120.200 -0.102 0.000 2.373 80 E HA 0.233 4.582 4.350 -0.000 0.000 0.263 80 E C -0.184 176.273 176.600 -0.237 0.000 1.073 80 E CA 0.303 56.616 56.400 -0.144 0.000 0.894 80 E CB 0.943 30.480 29.700 -0.272 0.000 1.008 80 E HN 0.024 nan 8.360 nan 0.000 0.420 81 Q N 1.602 121.330 119.800 -0.121 0.000 2.275 81 Q HA 0.348 4.688 4.340 -0.000 0.000 0.266 81 Q C -1.210 174.888 176.000 0.164 0.000 1.002 81 Q CA -0.219 55.537 55.803 -0.078 0.000 0.761 81 Q CB 1.463 30.198 28.738 -0.006 0.000 1.255 81 Q HN 0.497 nan 8.270 nan 0.000 0.446 82 F N 4.031 123.962 119.950 -0.032 0.000 2.388 82 F HA 0.576 5.103 4.527 -0.000 0.000 0.358 82 F C 0.107 175.882 175.800 -0.042 0.000 1.122 82 F CA -0.948 57.027 58.000 -0.042 0.000 1.056 82 F CB 1.098 40.072 39.000 -0.044 0.000 1.155 82 F HN 0.271 nan 8.300 nan 0.000 0.461 83 I N 2.818 123.468 120.570 0.133 0.000 2.499 83 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 83 I C -0.234 175.880 176.117 -0.004 0.000 1.048 83 I CA -0.727 60.599 61.300 0.044 0.000 1.062 83 I CB 2.358 40.367 38.000 0.015 0.000 1.238 83 I HN 0.488 nan 8.210 nan 0.000 0.426 84 S N 4.301 119.989 115.700 -0.020 0.000 2.592 84 S HA 0.684 5.154 4.470 -0.000 0.000 0.271 84 S C 0.149 174.711 174.600 -0.064 0.000 1.326 84 S CA -0.797 57.376 58.200 -0.045 0.000 1.024 84 S CB 1.611 64.787 63.200 -0.041 0.000 0.921 84 S HN 0.706 nan 8.310 nan 0.000 0.527 85 A N 1.436 124.213 122.820 -0.071 0.000 2.354 85 A HA 0.534 4.854 4.320 -0.000 0.000 0.269 85 A C 1.161 178.693 177.584 -0.086 0.000 1.109 85 A CA -0.207 51.777 52.037 -0.088 0.000 0.800 85 A CB 0.215 19.173 19.000 -0.070 0.000 1.045 85 A HN 1.300 nan 8.150 nan 0.000 0.489 86 S N 0.935 116.563 115.700 -0.119 0.000 2.497 86 S HA 0.260 4.730 4.470 -0.000 0.000 0.218 86 S C 0.435 174.987 174.600 -0.080 0.000 1.023 86 S CA 0.416 58.556 58.200 -0.099 0.000 0.913 86 S CB -0.011 63.114 63.200 -0.125 0.000 0.800 86 S HN 0.752 nan 8.310 nan 0.000 0.505 87 K N 0.349 120.690 120.400 -0.098 0.000 2.557 87 K HA 0.525 4.845 4.320 -0.000 0.000 0.261 87 K C -1.874 174.727 176.600 0.001 0.000 0.932 87 K CA -0.270 55.995 56.287 -0.037 0.000 0.829 87 K CB 2.009 34.483 32.500 -0.045 0.000 1.358 87 K HN 0.102 nan 8.250 nan 0.000 0.430 88 S N 3.138 118.890 115.700 0.088 0.000 2.521 88 S HA 0.607 5.077 4.470 -0.000 0.000 0.295 88 S C -0.851 173.855 174.600 0.177 0.000 1.098 88 S CA -0.677 57.615 58.200 0.153 0.000 0.999 88 S CB 0.874 64.213 63.200 0.230 0.000 1.034 88 S HN 0.455 nan 8.310 nan 0.000 0.483 89 I N 2.798 123.496 120.570 0.215 0.000 2.476 89 I HA 0.305 4.475 4.170 -0.000 0.000 0.281 89 I C -0.678 175.605 176.117 0.277 0.000 1.040 89 I CA -0.705 60.732 61.300 0.229 0.000 1.094 89 I CB 1.562 39.712 38.000 0.250 0.000 1.219 89 I HN 0.257 nan 8.210 nan 0.000 0.450 90 V N 5.177 125.190 119.914 0.166 0.000 2.649 90 V HA 0.098 4.218 4.120 -0.000 0.000 0.292 90 V C 0.715 176.887 176.094 0.130 0.000 1.055 90 V CA -0.371 61.988 62.300 0.098 0.000 1.023 90 V CB 1.014 32.812 31.823 -0.043 0.000 0.992 90 V HN 0.603 nan 8.190 nan 0.000 0.480 91 H N 7.956 126.968 119.070 -0.097 0.000 3.064 91 H HA 0.001 4.557 4.556 -0.000 0.000 0.329 91 H C -1.366 173.863 175.328 -0.165 0.000 1.020 91 H CA -0.774 55.020 56.048 -0.423 0.000 1.402 91 H CB 1.504 30.871 29.762 -0.658 0.000 1.379 91 H HN 0.428 nan 8.280 nan 0.000 0.594 92 P HA -0.107 nan 4.420 nan 0.000 0.219 92 P C 0.658 177.973 177.300 0.024 0.000 1.146 92 P CA 1.020 64.019 63.100 -0.169 0.000 0.808 92 P CB 0.369 31.935 31.700 -0.223 0.000 0.779 93 S N -1.836 114.009 115.700 0.242 0.000 2.582 93 S HA 0.095 4.564 4.470 -0.000 0.000 0.234 93 S C 0.262 174.971 174.600 0.182 0.000 0.961 93 S CA -0.670 57.658 58.200 0.214 0.000 0.953 93 S CB -0.975 62.350 63.200 0.209 0.000 0.800 93 S HN 0.200 nan 8.310 nan 0.000 0.471 94 Y N 3.457 123.804 120.300 0.079 0.000 2.717 94 Y HA 0.090 4.640 4.550 -0.000 0.000 0.330 94 Y C 0.289 176.199 175.900 0.016 0.000 1.217 94 Y CA 0.191 58.297 58.100 0.010 0.000 1.506 94 Y CB 0.308 38.762 38.460 -0.009 0.000 1.268 94 Y HN 0.087 nan 8.280 nan 0.000 0.561 95 N N 3.927 122.248 118.700 -0.632 0.000 2.479 95 N HA 0.047 4.787 4.740 -0.000 0.000 0.261 95 N C 0.134 175.171 175.510 -0.789 0.000 0.979 95 N CA 0.138 52.861 53.050 -0.545 0.000 0.930 95 N CB 1.475 39.827 38.487 -0.225 0.000 1.172 95 N HN 0.818 nan 8.380 nan 0.000 0.499 96 S N 2.325 117.581 115.700 -0.741 0.000 2.507 96 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 96 S C 1.276 175.832 174.600 -0.074 0.000 0.988 96 S CA 0.672 58.683 58.200 -0.315 0.000 0.944 96 S CB 0.159 63.319 63.200 -0.066 0.000 0.762 96 S HN 0.576 nan 8.310 nan 0.000 0.526 97 E N 1.413 121.519 120.200 -0.158 0.000 2.122 97 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 97 E C 2.109 178.571 176.600 -0.230 0.000 0.977 97 E CA 1.526 57.831 56.400 -0.158 0.000 0.820 97 E CB 0.016 29.646 29.700 -0.116 0.000 0.770 97 E HN 0.825 nan 8.360 nan 0.000 0.462 98 T N -4.046 110.391 114.554 -0.194 0.000 2.985 98 T HA 0.075 4.425 4.350 -0.000 0.000 0.254 98 T C 0.540 175.135 174.700 -0.175 0.000 1.021 98 T CA -0.226 61.739 62.100 -0.226 0.000 0.957 98 T CB -0.176 68.629 68.868 -0.105 0.000 1.047 98 T HN 0.327 nan 8.240 nan 0.000 0.511 99 Y N 1.071 121.211 120.300 -0.266 0.000 4.490 99 Y HA -0.255 4.295 4.550 -0.000 0.000 0.233 99 Y C 0.540 176.482 175.900 0.071 0.000 1.101 99 Y CA -0.021 58.035 58.100 -0.073 0.000 2.010 99 Y CB -2.035 36.323 38.460 -0.169 0.000 1.622 99 Y HN 0.502 nan 8.280 nan 0.000 0.675 100 N N 1.373 120.150 118.700 0.128 0.000 2.513 100 N HA 0.069 4.809 4.740 -0.000 0.000 0.268 100 N C 0.090 175.678 175.510 0.129 0.000 1.180 100 N CA 0.754 53.879 53.050 0.125 0.000 0.948 100 N CB 0.179 38.700 38.487 0.056 0.000 1.083 100 N HN 0.427 nan 8.380 nan 0.000 0.455 101 N N 1.132 119.899 118.700 0.112 0.000 2.783 101 N HA -0.193 4.547 4.740 -0.000 0.000 0.247 101 N C -1.529 173.960 175.510 -0.035 0.000 1.089 101 N CA 0.276 53.283 53.050 -0.071 0.000 0.690 101 N CB -0.817 37.543 38.487 -0.212 0.000 0.991 101 N HN 0.597 nan 8.380 nan 0.000 0.552 102 D N 1.299 121.728 120.400 0.048 0.000 2.545 102 D HA 0.357 4.997 4.640 -0.000 0.000 0.227 102 D C -0.378 175.814 176.300 -0.181 0.000 1.150 102 D CA 0.239 54.231 54.000 -0.013 0.000 1.046 102 D CB 0.001 40.857 40.800 0.094 0.000 1.098 102 D HN 0.479 nan 8.370 nan 0.000 0.502 103 I N 1.948 122.352 120.570 -0.277 0.000 2.827 103 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 103 I C -1.836 174.239 176.117 -0.069 0.000 1.235 103 I CA -0.904 60.270 61.300 -0.209 0.000 1.021 103 I CB 1.837 39.605 38.000 -0.386 0.000 1.259 103 I HN 0.156 nan 8.210 nan 0.000 0.427 104 M N 7.527 127.167 119.600 0.067 0.000 2.470 104 M HA 0.532 5.012 4.480 -0.000 0.000 0.285 104 M C -2.312 174.126 176.300 0.230 0.000 1.213 104 M CA -0.623 54.783 55.300 0.177 0.000 0.901 104 M CB 2.290 34.926 32.600 0.060 0.000 1.718 104 M HN 0.524 nan 8.290 nan 0.000 0.469 105 L N 4.733 126.127 121.223 0.285 0.000 2.325 105 L HA 0.662 5.002 4.340 -0.000 0.000 0.278 105 L C -1.066 175.981 176.870 0.295 0.000 1.023 105 L CA -0.767 54.237 54.840 0.273 0.000 0.811 105 L CB 2.076 44.242 42.059 0.179 0.000 1.249 105 L HN 0.677 nan 8.230 nan 0.000 0.431 106 I N 2.829 123.560 120.570 0.269 0.000 2.466 106 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 106 I C -0.417 175.621 176.117 -0.131 0.000 1.026 106 I CA -0.598 60.752 61.300 0.084 0.000 1.078 106 I CB 2.156 40.179 38.000 0.037 0.000 1.249 106 I HN 0.504 nan 8.210 nan 0.000 0.429 107 K N 6.983 127.099 120.400 -0.474 0.000 2.183 107 K HA 0.586 4.906 4.320 -0.000 0.000 0.274 107 K C -0.950 175.351 176.600 -0.499 0.000 1.009 107 K CA -0.579 55.114 56.287 -0.991 0.000 0.888 107 K CB 1.109 32.781 32.500 -1.381 0.000 1.078 107 K HN 0.552 nan 8.250 nan 0.000 0.459 108 L N 4.805 125.770 121.223 -0.430 0.000 2.371 108 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 108 L C 1.425 178.172 176.870 -0.206 0.000 1.124 108 L CA -0.305 54.395 54.840 -0.233 0.000 0.816 108 L CB 0.891 42.857 42.059 -0.155 0.000 1.129 108 L HN 0.718 nan 8.230 nan 0.000 0.448 109 K N 0.842 121.162 120.400 -0.133 0.000 2.147 109 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 109 K C 0.511 177.060 176.600 -0.085 0.000 1.049 109 K CA 1.076 57.301 56.287 -0.102 0.000 0.936 109 K CB 0.056 32.515 32.500 -0.068 0.000 0.722 109 K HN 0.773 nan 8.250 nan 0.000 0.446 110 S N -0.841 114.814 115.700 -0.075 0.000 2.569 110 S HA 0.627 5.097 4.470 -0.000 0.000 0.280 110 S C -0.701 173.868 174.600 -0.052 0.000 1.111 110 S CA -1.174 56.993 58.200 -0.054 0.000 0.887 110 S CB 2.121 65.301 63.200 -0.033 0.000 1.095 110 S HN 0.140 nan 8.310 nan 0.000 0.476 111 A N 1.506 124.303 122.820 -0.037 0.000 2.462 111 A HA 0.653 4.973 4.320 -0.000 0.000 0.243 111 A C 0.788 178.366 177.584 -0.010 0.000 1.076 111 A CA -0.005 52.019 52.037 -0.022 0.000 0.773 111 A CB -0.586 18.411 19.000 -0.006 0.000 1.010 111 A HN 1.681 nan 8.150 nan 0.000 0.493 112 A N 2.047 124.867 122.820 0.001 0.000 2.351 112 A HA 0.512 4.832 4.320 -0.000 0.000 0.257 112 A C 0.757 178.349 177.584 0.014 0.000 1.087 112 A CA 0.280 52.324 52.037 0.012 0.000 0.798 112 A CB 0.178 19.194 19.000 0.027 0.000 1.033 112 A HN 1.336 nan 8.150 nan 0.000 0.488 113 S N 1.820 117.526 115.700 0.010 0.000 2.411 113 S HA 0.442 4.912 4.470 -0.000 0.000 0.294 113 S C -0.216 174.394 174.600 0.016 0.000 1.115 113 S CA -0.544 57.661 58.200 0.008 0.000 1.071 113 S CB -0.790 62.409 63.200 -0.002 0.000 0.967 113 S HN 0.482 nan 8.310 nan 0.000 0.488 114 L N 7.120 128.356 121.223 0.022 0.000 2.367 114 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 114 L C 0.842 177.725 176.870 0.023 0.000 1.129 114 L CA -0.321 54.536 54.840 0.029 0.000 0.839 114 L CB 0.203 42.283 42.059 0.035 0.000 1.133 114 L HN 0.796 nan 8.230 nan 0.000 0.453 115 N N 0.071 118.785 118.700 0.024 0.000 3.522 115 N HA 0.142 4.882 4.740 -0.000 0.000 0.328 115 N C 0.387 175.911 175.510 0.023 0.000 1.623 115 N CA -0.310 52.752 53.050 0.019 0.000 0.812 115 N CB 0.998 39.492 38.487 0.011 0.000 2.008 115 N HN 0.373 nan 8.380 nan 0.000 0.601 116 S N -0.457 115.253 115.700 0.017 0.000 2.474 116 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 116 S C 1.299 175.910 174.600 0.018 0.000 0.997 116 S CA 0.512 58.724 58.200 0.019 0.000 0.949 116 S CB -0.392 62.816 63.200 0.014 0.000 0.766 116 S HN 0.509 nan 8.310 nan 0.000 0.517 117 R N -0.081 120.428 120.500 0.015 0.000 2.335 117 R HA 0.367 4.707 4.340 -0.000 0.000 0.210 117 R C -0.768 175.543 176.300 0.018 0.000 0.892 117 R CA 0.100 56.207 56.100 0.012 0.000 1.048 117 R CB 0.882 31.188 30.300 0.011 0.000 1.067 117 R HN 0.263 nan 8.270 nan 0.000 0.524 118 V N 1.202 121.133 119.914 0.029 0.000 2.419 118 V HA 0.649 4.768 4.120 -0.000 0.000 0.287 118 V C -0.722 175.407 176.094 0.058 0.000 1.017 118 V CA -0.763 61.563 62.300 0.043 0.000 0.844 118 V CB 1.374 33.221 31.823 0.040 0.000 1.011 118 V HN 0.197 nan 8.190 nan 0.000 0.429 119 A N 3.506 126.377 122.820 0.084 0.000 2.556 119 A HA 0.956 5.276 4.320 -0.000 0.000 0.294 119 A C -0.128 177.548 177.584 0.154 0.000 1.091 119 A CA -0.380 51.720 52.037 0.105 0.000 0.704 119 A CB 2.074 21.136 19.000 0.104 0.000 1.300 119 A HN 0.947 nan 8.150 nan 0.000 0.406 120 S N 0.044 115.819 115.700 0.126 0.000 2.646 120 S HA 0.709 5.178 4.470 -0.000 0.000 0.276 120 S C -0.284 174.371 174.600 0.091 0.000 1.222 120 S CA -0.362 57.911 58.200 0.121 0.000 1.014 120 S CB 1.073 64.322 63.200 0.083 0.000 0.991 120 S HN 1.257 nan 8.310 nan 0.000 0.533 121 I N 1.210 121.789 120.570 0.014 0.000 2.493 121 I HA 0.484 4.654 4.170 -0.000 0.000 0.298 121 I C -0.114 175.947 176.117 -0.093 0.000 0.998 121 I CA -0.209 61.002 61.300 -0.149 0.000 1.137 121 I CB 1.881 39.573 38.000 -0.514 0.000 1.310 121 I HN 0.795 nan 8.210 nan 0.000 0.445 122 S N 6.453 122.100 115.700 -0.088 0.000 2.580 122 S HA 0.495 4.965 4.470 -0.000 0.000 0.274 122 S C -0.095 174.473 174.600 -0.054 0.000 1.329 122 S CA -0.542 57.626 58.200 -0.053 0.000 1.036 122 S CB 0.472 63.648 63.200 -0.040 0.000 0.919 122 S HN 0.480 nan 8.310 nan 0.000 0.515 123 L N 2.882 124.088 121.223 -0.028 0.000 2.439 123 L HA 0.384 4.724 4.340 -0.000 0.000 0.261 123 L C -2.146 174.717 176.870 -0.012 0.000 1.153 123 L CA -2.118 52.715 54.840 -0.011 0.000 0.808 123 L CB 0.218 42.279 42.059 0.002 0.000 1.126 123 L HN 0.364 nan 8.230 nan 0.000 0.460 124 P HA 0.164 nan 4.420 nan 0.000 0.274 124 P C -0.654 176.643 177.300 -0.005 0.000 1.231 124 P CA -0.391 62.704 63.100 -0.009 0.000 0.790 124 P CB 0.840 32.537 31.700 -0.004 0.000 0.951 128 c N 2.108 120.678 118.600 -0.051 0.000 2.604 128 c HA 0.854 5.424 4.570 -0.000 0.000 0.396 128 c C 1.482 175.506 174.090 -0.110 0.000 1.282 128 c CA 0.212 56.493 56.329 -0.081 0.000 2.292 128 c CB -0.017 42.447 42.510 -0.076 0.000 2.633 128 c HN 1.128 nan 8.230 nan 0.000 0.620 129 A N 2.459 125.176 122.820 -0.172 0.000 2.304 129 A HA 0.663 4.983 4.320 -0.000 0.000 0.271 129 A C 0.414 177.886 177.584 -0.185 0.000 1.091 129 A CA -0.133 51.794 52.037 -0.183 0.000 0.812 129 A CB 0.301 19.157 19.000 -0.239 0.000 1.056 129 A HN 1.085 nan 8.150 nan 0.000 0.489 133 G N 0.449 109.211 108.800 -0.064 0.000 2.258 133 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.233 133 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.233 133 G C 0.600 175.464 174.900 -0.059 0.000 1.006 133 G CA 0.657 45.724 45.100 -0.056 0.000 0.620 133 G HN 1.794 nan 8.290 nan 0.000 0.511 134 T N 1.960 116.470 114.554 -0.073 0.000 2.902 134 T HA 0.370 4.720 4.350 -0.000 0.000 0.301 134 T C 0.424 175.085 174.700 -0.065 0.000 1.012 134 T CA 0.659 62.717 62.100 -0.070 0.000 1.151 134 T CB 1.365 70.177 68.868 -0.094 0.000 0.946 134 T HN 0.546 nan 8.240 nan 0.000 0.542 135 Q N 1.904 121.679 119.800 -0.042 0.000 2.286 135 Q HA 0.354 4.694 4.340 -0.000 0.000 0.257 135 Q C -1.071 174.916 176.000 -0.023 0.000 0.941 135 Q CA -0.442 55.347 55.803 -0.023 0.000 0.912 135 Q CB 0.304 29.043 28.738 0.001 0.000 1.192 135 Q HN 0.767 nan 8.270 nan 0.000 0.410 136 c N 3.266 121.855 118.600 -0.019 0.000 2.971 136 c HA 0.622 5.192 4.570 -0.000 0.000 0.310 136 c C -0.993 173.105 174.090 0.013 0.000 1.285 136 c CA -1.005 55.314 56.329 -0.017 0.000 1.593 136 c CB 1.319 43.799 42.510 -0.049 0.000 2.076 136 c HN 0.870 nan 8.230 nan 0.000 0.472 137 L N 2.437 123.675 121.223 0.025 0.000 2.305 137 L HA 0.732 5.072 4.340 -0.000 0.000 0.284 137 L C -0.824 176.060 176.870 0.024 0.000 1.013 137 L CA -0.012 54.855 54.840 0.046 0.000 0.819 137 L CB 0.378 42.487 42.059 0.082 0.000 1.227 137 L HN 0.593 nan 8.230 nan 0.000 0.417 138 I N 4.162 124.729 120.570 -0.004 0.000 2.493 138 I HA 0.654 4.824 4.170 -0.000 0.000 0.298 138 I C -0.270 175.813 176.117 -0.055 0.000 0.998 138 I CA -0.391 60.903 61.300 -0.011 0.000 1.137 138 I CB 2.013 40.010 38.000 -0.004 0.000 1.310 138 I HN 0.759 nan 8.210 nan 0.000 0.445 139 S N 3.091 118.756 115.700 -0.059 0.000 2.564 139 S HA 0.998 5.468 4.470 -0.000 0.000 0.274 139 S C -0.563 173.928 174.600 -0.182 0.000 1.124 139 S CA -0.747 57.347 58.200 -0.176 0.000 0.869 139 S CB 2.451 65.509 63.200 -0.236 0.000 1.105 139 S HN 1.136 nan 8.310 nan 0.000 0.472 140 G N -0.187 108.419 108.800 -0.324 0.000 2.328 140 G HA2 0.401 4.361 3.960 -0.000 0.000 0.295 140 G HA3 0.401 4.361 3.960 -0.000 0.000 0.295 140 G C -1.463 173.242 174.900 -0.326 0.000 1.413 140 G CA -0.809 44.132 45.100 -0.265 0.000 0.817 140 G HN 0.642 nan 8.290 nan 0.000 0.546 141 W N 1.286 122.558 121.300 -0.046 0.000 3.015 141 W HA 0.405 5.065 4.660 -0.000 0.000 0.429 141 W C 1.001 177.574 176.519 0.090 0.000 0.976 141 W CA -0.149 57.135 57.345 -0.102 0.000 2.086 141 W CB 0.903 30.094 29.460 -0.449 0.000 1.125 141 W HN 0.800 nan 8.180 nan 0.000 0.721 142 G N 1.133 110.114 108.800 0.302 0.000 2.621 142 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.271 142 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.271 142 G C 0.008 174.959 174.900 0.084 0.000 1.236 142 G CA -0.439 44.858 45.100 0.329 0.000 0.958 142 G HN -0.021 nan 8.290 nan 0.000 0.512 143 N N -0.947 117.649 118.700 -0.173 0.000 2.353 143 N HA -0.008 4.732 4.740 -0.000 0.000 0.248 143 N C 1.444 176.817 175.510 -0.230 0.000 1.240 143 N CA 0.884 53.594 53.050 -0.567 0.000 0.862 143 N CB 0.882 39.066 38.487 -0.505 0.000 1.086 143 N HN 0.476 nan 8.380 nan 0.000 0.453 144 T N -0.771 113.653 114.554 -0.216 0.000 3.054 144 T HA 0.227 4.577 4.350 -0.000 0.000 0.255 144 T C 0.160 174.810 174.700 -0.084 0.000 1.035 144 T CA -0.011 62.025 62.100 -0.107 0.000 0.941 144 T CB 0.080 68.903 68.868 -0.074 0.000 1.026 144 T HN 0.249 nan 8.240 nan 0.000 0.533 145 K N 1.914 122.251 120.400 -0.105 0.000 2.244 145 K HA 0.405 4.724 4.320 -0.000 0.000 0.260 145 K C 0.855 177.428 176.600 -0.045 0.000 0.951 145 K CA -0.117 56.132 56.287 -0.064 0.000 0.826 145 K CB 2.005 34.468 32.500 -0.062 0.000 1.108 145 K HN 0.239 nan 8.250 nan 0.000 0.433 146 S N 0.332 116.019 115.700 -0.022 0.000 2.461 146 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 146 S C 0.587 175.186 174.600 -0.001 0.000 1.005 146 S CA 0.196 58.392 58.200 -0.006 0.000 0.942 146 S CB 0.185 63.386 63.200 0.001 0.000 0.776 146 S HN 0.366 nan 8.310 nan 0.000 0.514 147 S N 0.961 116.657 115.700 -0.005 0.000 2.774 147 S HA 0.724 5.194 4.470 -0.000 0.000 0.297 147 S C 0.145 174.744 174.600 -0.003 0.000 1.143 147 S CA -0.271 57.930 58.200 0.002 0.000 1.090 147 S CB 1.024 64.227 63.200 0.005 0.000 1.019 147 S HN 1.067 nan 8.310 nan 0.000 0.482 148 G N 2.214 111.014 108.800 0.001 0.000 2.447 148 G HA2 0.027 3.987 3.960 -0.000 0.000 0.220 148 G HA3 0.027 3.987 3.960 -0.000 0.000 0.220 148 G C -0.929 173.965 174.900 -0.010 0.000 1.261 148 G CA -0.736 44.366 45.100 0.003 0.000 1.000 148 G HN 0.712 nan 8.290 nan 0.000 0.515 149 T N 0.082 114.634 114.554 -0.004 0.000 2.881 149 T HA 0.714 5.064 4.350 -0.000 0.000 0.290 149 T C -0.596 174.084 174.700 -0.033 0.000 1.000 149 T CA 0.345 62.431 62.100 -0.023 0.000 0.978 149 T CB 1.611 70.537 68.868 0.096 0.000 0.997 149 T HN 1.587 nan 8.240 nan 0.000 0.443 150 S N 2.754 118.360 115.700 -0.157 0.000 2.461 150 S HA 0.440 4.910 4.470 -0.000 0.000 0.245 150 S C -1.761 172.729 174.600 -0.183 0.000 1.039 150 S CA -0.594 57.559 58.200 -0.078 0.000 1.077 150 S CB 0.167 63.337 63.200 -0.050 0.000 1.171 150 S HN 0.562 nan 8.310 nan 0.000 0.433 151 Y N 4.890 125.224 120.300 0.057 0.000 2.326 151 Y HA 0.499 5.049 4.550 -0.000 0.000 0.337 151 Y C -1.486 174.457 175.900 0.072 0.000 1.023 151 Y CA -1.420 56.726 58.100 0.076 0.000 1.143 151 Y CB 1.010 39.524 38.460 0.088 0.000 1.183 151 Y HN 0.478 nan 8.280 nan 0.000 0.485 152 P HA 0.164 nan 4.420 nan 0.000 0.279 152 P C -0.553 176.875 177.300 0.212 0.000 1.252 152 P CA -0.306 62.890 63.100 0.160 0.000 0.811 152 P CB 1.816 33.581 31.700 0.109 0.000 1.035 153 D N -0.536 119.966 120.400 0.170 0.000 2.338 153 D HA 0.047 4.687 4.640 -0.000 0.000 0.208 153 D C 0.745 177.203 176.300 0.263 0.000 0.997 153 D CA 0.686 54.778 54.000 0.153 0.000 0.880 153 D CB 0.508 41.360 40.800 0.087 0.000 0.980 153 D HN 0.255 nan 8.370 nan 0.000 0.509 154 V N -0.238 119.826 119.914 0.250 0.000 2.834 154 V HA 0.425 4.545 4.120 -0.000 0.000 0.313 154 V C 0.070 176.216 176.094 0.086 0.000 1.060 154 V CA -1.255 61.193 62.300 0.247 0.000 0.989 154 V CB 1.922 33.809 31.823 0.107 0.000 1.041 154 V HN -0.156 nan 8.190 nan 0.000 0.459 155 L N 3.484 124.617 121.223 -0.150 0.000 2.499 155 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 155 L C 0.264 176.871 176.870 -0.440 0.000 1.195 155 L CA 0.781 55.178 54.840 -0.740 0.000 0.882 155 L CB -0.124 41.463 42.059 -0.787 0.000 1.133 155 L HN 0.730 nan 8.230 nan 0.000 0.483 156 K N 3.942 124.064 120.400 -0.463 0.000 2.156 156 K HA 0.504 4.824 4.320 -0.000 0.000 0.254 156 K C -1.000 175.341 176.600 -0.432 0.000 0.950 156 K CA -0.410 55.665 56.287 -0.353 0.000 0.849 156 K CB 1.658 34.018 32.500 -0.235 0.000 1.100 156 K HN 0.600 nan 8.250 nan 0.000 0.434 157 c N 1.804 120.038 118.600 -0.609 0.000 2.614 157 c HA 0.706 5.276 4.570 -0.000 0.000 0.320 157 c C -0.973 172.698 174.090 -0.698 0.000 1.200 157 c CA -0.789 55.102 56.329 -0.730 0.000 1.700 157 c CB 1.267 43.155 42.510 -1.038 0.000 2.275 157 c HN 0.745 nan 8.230 nan 0.000 0.492 158 L N 3.081 124.123 121.223 -0.302 0.000 2.526 158 L HA 0.539 4.878 4.340 -0.000 0.000 0.263 158 L C -1.265 175.661 176.870 0.094 0.000 0.943 158 L CA -0.178 54.640 54.840 -0.037 0.000 0.859 158 L CB 1.297 43.359 42.059 0.005 0.000 1.313 158 L HN 0.467 nan 8.230 nan 0.000 0.406 159 K N 3.904 124.431 120.400 0.212 0.000 2.211 159 K HA 0.882 5.202 4.320 -0.000 0.000 0.275 159 K C -0.818 175.916 176.600 0.223 0.000 1.024 159 K CA -0.278 56.121 56.287 0.186 0.000 0.887 159 K CB 1.708 34.324 32.500 0.193 0.000 1.084 159 K HN 0.753 nan 8.250 nan 0.000 0.463 160 A N 4.618 127.510 122.820 0.121 0.000 2.549 160 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 160 A C -2.761 174.774 177.584 -0.082 0.000 1.061 160 A CA -1.379 50.680 52.037 0.035 0.000 0.690 160 A CB 1.976 20.999 19.000 0.039 0.000 1.287 160 A HN 0.413 nan 8.150 nan 0.000 0.402 161 P HA 0.542 nan 4.420 nan 0.000 0.287 161 P C -0.660 176.569 177.300 -0.119 0.000 1.270 161 P CA -0.408 62.606 63.100 -0.143 0.000 0.844 161 P CB 1.099 32.701 31.700 -0.162 0.000 1.068 162 I N 2.032 122.552 120.570 -0.084 0.000 2.529 162 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 162 I C 0.778 176.874 176.117 -0.034 0.000 1.082 162 I CA -0.254 61.020 61.300 -0.043 0.000 1.406 162 I CB 0.184 38.091 38.000 -0.155 0.000 1.405 162 I HN 0.131 nan 8.210 nan 0.000 0.548 163 L N 4.704 125.942 121.223 0.025 0.000 2.332 163 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 163 L C 0.514 177.400 176.870 0.027 0.000 1.016 163 L CA -0.729 54.115 54.840 0.007 0.000 0.809 163 L CB 1.698 43.762 42.059 0.008 0.000 1.280 163 L HN 0.655 nan 8.230 nan 0.000 0.447 164 S N -1.416 114.292 115.700 0.013 0.000 2.593 164 S HA 0.063 4.533 4.470 -0.000 0.000 0.269 164 S C 0.351 174.974 174.600 0.039 0.000 1.334 164 S CA -0.631 57.581 58.200 0.019 0.000 1.015 164 S CB 0.997 64.203 63.200 0.010 0.000 0.912 164 S HN 0.573 nan 8.310 nan 0.000 0.541 165 D N 1.281 121.707 120.400 0.044 0.000 2.178 165 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 165 D C 2.290 178.618 176.300 0.046 0.000 0.974 165 D CA 1.662 55.696 54.000 0.056 0.000 0.841 165 D CB -0.594 40.240 40.800 0.057 0.000 0.953 165 D HN 0.718 nan 8.370 nan 0.000 0.478 166 S N -0.086 115.635 115.700 0.035 0.000 2.356 166 S HA -0.137 4.332 4.470 -0.000 0.000 0.223 166 S C 2.128 176.746 174.600 0.031 0.000 1.032 166 S CA 1.352 59.570 58.200 0.031 0.000 1.005 166 S CB -0.503 62.710 63.200 0.023 0.000 0.867 166 S HN 0.063 nan 8.310 nan 0.000 0.449 167 S N 0.666 116.382 115.700 0.027 0.000 2.399 167 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 167 S C 2.101 176.718 174.600 0.029 0.000 1.022 167 S CA 0.923 59.138 58.200 0.025 0.000 0.983 167 S CB -0.997 62.214 63.200 0.017 0.000 0.803 167 S HN 0.727 nan 8.310 nan 0.000 0.480 168 c N 2.171 120.792 118.600 0.034 0.000 2.442 168 c HA -0.038 4.532 4.570 -0.000 0.000 0.279 168 c C 2.460 176.577 174.090 0.044 0.000 1.237 168 c CA 0.917 57.265 56.329 0.031 0.000 1.722 168 c CB -0.931 41.607 42.510 0.047 0.000 2.056 168 c HN 0.565 nan 8.230 nan 0.000 0.469 169 K N 0.369 120.803 120.400 0.058 0.000 2.296 169 K HA -0.041 4.279 4.320 -0.000 0.000 0.200 169 K C 2.179 178.815 176.600 0.060 0.000 1.048 169 K CA 0.945 57.275 56.287 0.072 0.000 0.966 169 K CB -0.296 32.245 32.500 0.068 0.000 0.754 169 K HN 0.475 nan 8.250 nan 0.000 0.466 170 S N 1.548 117.275 115.700 0.046 0.000 2.422 170 S HA -0.281 4.189 4.470 -0.000 0.000 0.248 170 S C 1.683 176.307 174.600 0.039 0.000 1.069 170 S CA 2.043 60.266 58.200 0.038 0.000 1.214 170 S CB -0.238 62.981 63.200 0.032 0.000 1.122 170 S HN 0.466 nan 8.310 nan 0.000 0.432 171 A N 0.182 123.031 122.820 0.047 0.000 2.545 171 A HA 0.568 4.888 4.320 -0.000 0.000 0.277 171 A C 0.617 178.244 177.584 0.072 0.000 1.301 171 A CA 0.128 52.194 52.037 0.048 0.000 0.935 171 A CB -0.085 18.942 19.000 0.045 0.000 1.093 171 A HN 0.420 nan 8.150 nan 0.000 0.519 172 S N -0.354 115.404 115.700 0.097 0.000 2.548 172 S HA 0.281 4.751 4.470 -0.000 0.000 0.277 172 S C 1.085 175.742 174.600 0.095 0.000 1.315 172 S CA -0.022 58.279 58.200 0.168 0.000 1.050 172 S CB 0.704 64.042 63.200 0.230 0.000 0.918 172 S HN 0.374 nan 8.310 nan 0.000 0.497 173 S N 3.472 119.211 115.700 0.066 0.000 2.556 173 S HA 0.307 4.776 4.470 -0.000 0.000 0.216 173 S C -0.506 173.732 174.600 -0.604 0.000 0.970 173 S CA -0.062 57.959 58.200 -0.299 0.000 0.912 173 S CB -0.117 62.793 63.200 -0.482 0.000 0.790 173 S HN 0.641 nan 8.310 nan 0.000 0.504 174 F N 0.551 120.518 119.950 0.029 0.000 2.611 174 F HA 0.519 5.046 4.527 -0.000 0.000 0.324 174 F C 0.136 175.955 175.800 0.032 0.000 1.061 174 F CA -1.619 56.347 58.000 -0.057 0.000 0.954 174 F CB 0.488 39.315 39.000 -0.288 0.000 1.301 174 F HN -0.158 nan 8.300 nan 0.000 0.482 175 I N 2.948 123.620 120.570 0.169 0.000 2.618 175 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 175 I C -0.038 176.225 176.117 0.244 0.000 1.146 175 I CA 0.287 61.673 61.300 0.144 0.000 1.425 175 I CB 0.166 38.208 38.000 0.070 0.000 1.383 175 I HN 0.393 nan 8.210 nan 0.000 0.562 176 I N 6.065 126.775 120.570 0.234 0.000 2.382 176 I HA 0.153 4.323 4.170 -0.000 0.000 0.285 176 I C 0.663 176.885 176.117 0.175 0.000 1.007 176 I CA -0.411 61.048 61.300 0.266 0.000 1.142 176 I CB 1.750 39.884 38.000 0.223 0.000 1.289 176 I HN 0.625 nan 8.210 nan 0.000 0.453 177 T N 0.914 115.574 114.554 0.176 0.000 2.849 177 T HA 0.160 4.510 4.350 -0.000 0.000 0.276 177 T C 1.270 176.042 174.700 0.121 0.000 0.971 177 T CA -0.242 61.934 62.100 0.127 0.000 0.949 177 T CB 1.457 70.394 68.868 0.115 0.000 1.093 177 T HN 0.580 nan 8.240 nan 0.000 0.545 178 S N 0.071 115.824 115.700 0.088 0.000 2.555 178 S HA -0.040 4.430 4.470 -0.000 0.000 0.230 178 S C 1.058 175.712 174.600 0.089 0.000 0.978 178 S CA 0.092 58.337 58.200 0.076 0.000 0.934 178 S CB -0.612 62.612 63.200 0.039 0.000 0.766 178 S HN 0.700 nan 8.310 nan 0.000 0.533 179 N N 0.922 119.690 118.700 0.113 0.000 2.268 179 N HA 0.362 5.101 4.740 -0.000 0.000 0.204 179 N C -0.348 175.303 175.510 0.234 0.000 1.124 179 N CA 0.282 53.424 53.050 0.155 0.000 0.838 179 N CB 0.211 38.803 38.487 0.176 0.000 0.994 179 N HN 0.541 nan 8.380 nan 0.000 0.489 180 M N 0.135 119.862 119.600 0.212 0.000 2.619 180 M HA 0.487 4.967 4.480 -0.000 0.000 0.297 180 M C -1.252 175.191 176.300 0.237 0.000 1.229 180 M CA -1.058 54.351 55.300 0.181 0.000 0.860 180 M CB 2.621 35.316 32.600 0.160 0.000 1.741 180 M HN -0.053 nan 8.290 nan 0.000 0.462 181 F N -1.084 118.924 119.950 0.097 0.000 2.645 181 F HA 0.822 5.349 4.527 -0.000 0.000 0.310 181 F C -1.671 174.183 175.800 0.090 0.000 1.102 181 F CA -1.255 56.789 58.000 0.074 0.000 0.952 181 F CB 0.812 39.851 39.000 0.064 0.000 1.326 181 F HN 0.527 nan 8.300 nan 0.000 0.456 182 c N 2.217 120.979 118.600 0.270 0.000 2.366 182 c HA 0.945 5.515 4.570 -0.000 0.000 0.345 182 c C -0.011 174.260 174.090 0.302 0.000 1.209 182 c CA -0.017 56.405 56.329 0.154 0.000 2.050 182 c CB 0.697 43.238 42.510 0.052 0.000 2.359 182 c HN 1.079 nan 8.230 nan 0.000 0.527 183 A N 2.424 125.393 122.820 0.248 0.000 2.530 183 A HA 0.630 4.950 4.320 -0.000 0.000 0.279 183 A C -1.453 176.177 177.584 0.077 0.000 1.109 183 A CA -0.376 51.737 52.037 0.127 0.000 0.763 183 A CB 0.230 19.235 19.000 0.010 0.000 1.257 183 A HN 0.763 nan 8.150 nan 0.000 0.424 184 Y N 2.403 122.730 120.300 0.045 0.000 2.316 184 Y HA 0.335 4.885 4.550 -0.000 0.000 0.331 184 Y C 1.351 177.268 175.900 0.029 0.000 1.083 184 Y CA -0.496 57.624 58.100 0.034 0.000 1.206 184 Y CB 1.026 39.505 38.460 0.031 0.000 1.195 184 Y HN 0.624 nan 8.280 nan 0.000 0.497 185 L N 1.829 123.129 121.223 0.128 0.000 2.217 185 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 185 L C 2.151 179.077 176.870 0.093 0.000 1.107 185 L CA 1.032 55.924 54.840 0.087 0.000 0.783 185 L CB -0.112 41.980 42.059 0.056 0.000 0.919 185 L HN 0.703 nan 8.230 nan 0.000 0.442 186 E N 1.362 121.632 120.200 0.117 0.000 2.476 186 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 186 E C 0.616 177.259 176.600 0.071 0.000 1.064 186 E CA 0.603 57.052 56.400 0.081 0.000 0.866 186 E CB -0.004 29.738 29.700 0.071 0.000 0.952 186 E HN 0.246 nan 8.360 nan 0.000 0.492 187 G N 2.105 110.964 108.800 0.098 0.000 3.391 187 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.675 187 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.675 187 G C -0.739 174.183 174.900 0.036 0.000 0.899 187 G CA 0.064 45.208 45.100 0.074 0.000 0.755 187 G HN 0.316 nan 8.290 nan 0.000 0.475 188 K N 0.534 120.916 120.400 -0.030 0.000 7.219 188 K HA -0.021 4.299 4.320 -0.000 0.000 0.683 188 K C -0.297 176.382 176.600 0.130 0.000 2.548 188 K CA 1.597 57.878 56.287 -0.010 0.000 1.868 188 K CB -0.086 32.290 32.500 -0.207 0.000 1.932 188 K HN 1.199 nan 8.250 nan 0.000 0.297 189 D N -0.456 120.008 120.400 0.106 0.000 2.807 189 D HA 0.536 5.176 4.640 -0.000 0.000 0.279 189 D C -1.460 174.898 176.300 0.097 0.000 1.247 189 D CA 0.252 54.329 54.000 0.128 0.000 0.749 189 D CB 1.126 41.982 40.800 0.093 0.000 1.264 189 D HN 0.497 nan 8.370 nan 0.000 0.421 190 A N 0.003 122.895 122.820 0.120 0.000 2.259 190 A HA 0.770 5.090 4.320 -0.000 0.000 0.278 190 A C 0.097 177.719 177.584 0.062 0.000 1.107 190 A CA -0.017 52.081 52.037 0.102 0.000 0.828 190 A CB 0.709 19.803 19.000 0.158 0.000 1.111 190 A HN 0.732 nan 8.150 nan 0.000 0.498 191 c N -2.071 116.572 118.600 0.072 0.000 3.276 191 c HA 0.481 5.051 4.570 -0.000 0.000 0.370 191 c C -0.954 173.212 174.090 0.126 0.000 1.624 191 c CA -0.630 55.741 56.329 0.070 0.000 1.179 191 c CB 0.513 43.041 42.510 0.031 0.000 1.909 191 c HN 0.969 nan 8.230 nan 0.000 0.434 192 Q N 0.789 120.676 119.800 0.145 0.000 2.283 192 Q HA 0.372 4.712 4.340 -0.000 0.000 0.301 192 Q C 1.067 177.266 176.000 0.331 0.000 1.063 192 Q CA 1.608 57.549 55.803 0.230 0.000 0.952 192 Q CB 0.204 29.088 28.738 0.242 0.000 1.166 192 Q HN 1.411 nan 8.270 nan 0.000 0.381 193 G N 2.654 111.654 108.800 0.333 0.000 2.232 193 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.226 193 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.226 193 G C 0.412 175.538 174.900 0.378 0.000 0.996 193 G CA 0.144 45.484 45.100 0.400 0.000 0.626 193 G HN 0.669 nan 8.290 nan 0.000 0.509 194 D N 1.079 121.643 120.400 0.274 0.000 2.354 194 D HA 0.206 4.846 4.640 -0.000 0.000 0.209 194 D C 1.366 177.772 176.300 0.176 0.000 1.015 194 D CA 0.700 54.830 54.000 0.218 0.000 0.867 194 D CB 0.126 41.020 40.800 0.156 0.000 0.933 194 D HN 0.368 nan 8.370 nan 0.000 0.520 195 S N -0.431 115.373 115.700 0.173 0.000 2.561 195 S HA 0.269 4.739 4.470 -0.000 0.000 0.294 195 S C 1.590 176.202 174.600 0.021 0.000 1.294 195 S CA 0.854 59.133 58.200 0.131 0.000 1.055 195 S CB 0.882 64.202 63.200 0.199 0.000 0.819 195 S HN 0.476 nan 8.310 nan 0.000 0.503 196 G N 2.032 110.833 108.800 0.003 0.000 2.253 196 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.251 196 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.251 196 G C 0.465 175.395 174.900 0.050 0.000 0.998 196 G CA 0.015 45.099 45.100 -0.026 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 1.048 109.904 108.800 0.094 0.000 2.667 197 G HA2 0.539 4.499 3.960 -0.000 0.000 0.250 197 G HA3 0.539 4.499 3.960 -0.000 0.000 0.250 197 G C -1.720 173.261 174.900 0.136 0.000 1.212 197 G CA -0.038 45.135 45.100 0.121 0.000 0.874 197 G HN 0.403 nan 8.290 nan 0.000 0.561 198 P HA 0.323 nan 4.420 nan 0.000 0.282 198 P C -0.862 176.504 177.300 0.109 0.000 1.249 198 P CA -0.394 62.795 63.100 0.148 0.000 0.806 198 P CB 1.893 33.741 31.700 0.246 0.000 0.984 199 V N 3.463 123.419 119.914 0.070 0.000 2.380 199 V HA 0.189 4.309 4.120 -0.000 0.000 0.286 199 V C 0.140 176.242 176.094 0.014 0.000 1.015 199 V CA -0.632 61.672 62.300 0.008 0.000 0.834 199 V CB 1.806 33.600 31.823 -0.049 0.000 1.009 199 V HN 0.274 nan 8.190 nan 0.000 0.428 200 V N 4.155 124.072 119.914 0.005 0.000 2.398 200 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 200 V C -0.204 175.875 176.094 -0.025 0.000 1.026 200 V CA -0.308 61.971 62.300 -0.035 0.000 0.868 200 V CB 1.683 33.471 31.823 -0.058 0.000 0.982 200 V HN 0.976 nan 8.190 nan 0.000 0.443 201 c N 2.499 121.071 118.600 -0.047 0.000 2.431 201 c HA 0.562 5.132 4.570 -0.000 0.000 0.321 201 c C 0.865 174.927 174.090 -0.047 0.000 1.202 201 c CA -0.868 55.432 56.329 -0.047 0.000 1.398 201 c CB 0.635 43.099 42.510 -0.077 0.000 2.047 201 c HN 0.985 nan 8.230 nan 0.000 0.465 202 S N 1.204 116.886 115.700 -0.031 0.000 3.614 202 S HA -0.110 4.360 4.470 -0.000 0.000 0.360 202 S C 1.248 175.831 174.600 -0.029 0.000 1.023 202 S CA 1.722 59.906 58.200 -0.027 0.000 1.114 202 S CB -1.453 61.727 63.200 -0.035 0.000 0.907 202 S HN 2.526 nan 8.310 nan 0.000 0.470 203 G N -0.673 108.110 108.800 -0.029 0.000 2.155 203 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 203 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 203 G C 0.003 174.857 174.900 -0.076 0.000 0.983 203 G CA 0.959 46.034 45.100 -0.041 0.000 0.676 203 G HN 0.594 nan 8.290 nan 0.000 0.528 210 Q N 2.123 121.938 119.800 0.025 0.000 2.391 210 Q HA 0.493 4.833 4.340 -0.000 0.000 0.211 210 Q C 0.639 176.791 176.000 0.254 0.000 0.908 210 Q CA 0.866 56.706 55.803 0.062 0.000 0.920 210 Q CB 1.618 30.317 28.738 -0.065 0.000 1.056 210 Q HN 0.759 nan 8.270 nan 0.000 0.523 211 G N 0.045 109.009 108.800 0.274 0.000 2.694 211 G HA2 0.679 4.639 3.960 -0.000 0.000 0.290 211 G HA3 0.679 4.639 3.960 -0.000 0.000 0.290 211 G C -1.365 173.662 174.900 0.211 0.000 1.386 211 G CA -0.578 44.739 45.100 0.362 0.000 0.872 211 G HN 0.019 nan 8.290 nan 0.000 0.475 212 I N 0.645 121.341 120.570 0.209 0.000 2.466 212 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 212 I C -0.060 176.196 176.117 0.232 0.000 1.026 212 I CA -1.059 60.346 61.300 0.175 0.000 1.078 212 I CB 2.395 40.457 38.000 0.104 0.000 1.249 212 I HN 0.142 nan 8.210 nan 0.000 0.429 213 V N 5.146 125.212 119.914 0.253 0.000 2.475 213 V HA -0.041 4.079 4.120 -0.000 0.000 0.292 213 V C 0.872 177.011 176.094 0.075 0.000 1.003 213 V CA 0.801 63.211 62.300 0.183 0.000 1.120 213 V CB 0.747 32.685 31.823 0.192 0.000 0.937 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.210 120.865 115.700 -0.074 0.000 3.142 214 S HA 0.345 4.814 4.470 -0.000 0.000 0.223 214 S C 0.051 174.836 174.600 0.308 0.000 0.939 214 S CA 0.074 58.380 58.200 0.176 0.000 0.826 214 S CB 0.498 63.806 63.200 0.180 0.000 0.823 214 S HN 0.880 nan 8.310 nan 0.000 0.612 215 W N -0.213 121.018 121.300 -0.114 0.000 2.874 215 W HA 0.638 5.298 4.660 -0.000 0.000 0.403 215 W C -0.574 175.822 176.519 -0.205 0.000 1.144 215 W CA -0.501 56.771 57.345 -0.122 0.000 1.175 215 W CB 0.344 29.726 29.460 -0.129 0.000 1.483 215 W HN 0.576 nan 8.180 nan 0.000 0.591 216 G N 0.215 109.097 108.800 0.136 0.000 2.489 216 G HA2 0.399 4.359 3.960 -0.000 0.000 0.291 216 G HA3 0.399 4.359 3.960 -0.000 0.000 0.291 216 G C -1.874 173.117 174.900 0.150 0.000 1.487 216 G CA -0.894 44.181 45.100 -0.042 0.000 0.795 216 G HN 0.491 nan 8.290 nan 0.000 0.513 220 c N 0.970 119.591 118.600 0.035 0.000 3.246 220 c HA 0.780 5.350 4.570 -0.000 0.000 0.204 220 c C -0.488 173.620 174.090 0.029 0.000 1.879 220 c CA -0.586 55.760 56.329 0.028 0.000 1.318 220 c CB -0.819 41.705 42.510 0.022 0.000 2.288 220 c HN 0.578 nan 8.230 nan 0.000 0.530 221 Q N 0.360 120.187 119.800 0.044 0.000 2.852 221 Q HA 0.154 4.494 4.340 -0.000 0.000 0.250 221 Q C -1.083 174.946 176.000 0.049 0.000 0.988 221 Q CA -0.377 55.452 55.803 0.043 0.000 0.905 221 Q CB 1.117 29.882 28.738 0.046 0.000 1.896 221 Q HN 0.562 nan 8.270 nan 0.000 0.464 222 K N 1.721 122.147 120.400 0.044 0.000 2.436 222 K HA 0.051 4.371 4.320 -0.000 0.000 0.275 222 K C 0.291 176.919 176.600 0.047 0.000 0.999 222 K CA 0.618 56.933 56.287 0.047 0.000 0.980 222 K CB 0.273 32.795 32.500 0.038 0.000 0.919 222 K HN 0.633 nan 8.250 nan 0.000 0.484 223 N N 1.709 120.438 118.700 0.048 0.000 2.936 223 N HA -0.186 4.554 4.740 -0.000 0.000 0.236 223 N C -1.196 174.341 175.510 0.045 0.000 0.930 223 N CA 1.366 54.443 53.050 0.044 0.000 0.966 223 N CB -0.674 37.837 38.487 0.041 0.000 1.090 223 N HN 0.601 nan 8.380 nan 0.000 0.592 224 K N 0.890 121.318 120.400 0.046 0.000 2.687 224 K HA 0.291 4.611 4.320 -0.000 0.000 0.197 224 K C -2.440 174.168 176.600 0.013 0.000 1.049 224 K CA -1.099 55.210 56.287 0.037 0.000 1.030 224 K CB 2.213 34.748 32.500 0.058 0.000 1.261 224 K HN 0.040 nan 8.250 nan 0.000 0.565 225 P HA 0.040 nan 4.420 nan 0.000 0.274 225 P C 0.249 177.491 177.300 -0.095 0.000 1.256 225 P CA -0.234 62.864 63.100 -0.003 0.000 0.795 225 P CB 0.730 32.435 31.700 0.009 0.000 1.038 226 G N -0.422 108.334 108.800 -0.073 0.000 2.527 226 G HA2 0.421 4.380 3.960 -0.000 0.000 0.248 226 G HA3 0.421 4.380 3.960 -0.000 0.000 0.248 226 G C -0.633 173.938 174.900 -0.548 0.000 1.231 226 G CA -0.401 44.516 45.100 -0.305 0.000 0.838 226 G HN 0.347 nan 8.290 nan 0.000 0.570 227 V N 1.245 120.539 119.914 -1.034 0.000 2.513 227 V HA 0.501 4.621 4.120 -0.000 0.000 0.299 227 V C -0.997 174.358 176.094 -1.231 0.000 1.035 227 V CA -0.596 61.052 62.300 -1.085 0.000 0.889 227 V CB 1.107 31.930 31.823 -1.667 0.000 0.988 227 V HN 0.646 nan 8.190 nan 0.000 0.440 228 Y N 0.543 120.438 120.300 -0.674 0.000 2.499 228 Y HA 0.489 5.039 4.550 -0.000 0.000 0.347 228 Y C 0.717 176.344 175.900 -0.455 0.000 0.987 228 Y CA -0.901 56.819 58.100 -0.635 0.000 1.044 228 Y CB 1.923 39.760 38.460 -1.039 0.000 1.245 228 Y HN 0.525 nan 8.280 nan 0.000 0.461 229 T N 2.531 117.076 114.554 -0.014 0.000 2.870 229 T HA 0.064 4.414 4.350 -0.000 0.000 0.300 229 T C 0.020 174.885 174.700 0.276 0.000 0.989 229 T CA -0.514 61.663 62.100 0.128 0.000 1.139 229 T CB 0.171 69.094 68.868 0.092 0.000 0.920 229 T HN 0.383 nan 8.240 nan 0.000 0.537 230 K N 4.091 124.741 120.400 0.416 0.000 2.171 230 K HA 0.187 4.507 4.320 -0.000 0.000 0.274 230 K C 1.063 177.933 176.600 0.450 0.000 1.110 230 K CA -0.327 56.274 56.287 0.524 0.000 0.952 230 K CB -0.119 32.631 32.500 0.417 0.000 1.309 230 K HN 0.392 nan 8.250 nan 0.000 0.414 231 V N 3.335 123.493 119.914 0.406 0.000 2.380 231 V HA -0.369 3.751 4.120 -0.000 0.000 0.251 231 V C 2.359 178.622 176.094 0.282 0.000 1.063 231 V CA 1.985 64.510 62.300 0.375 0.000 1.055 231 V CB -1.068 30.900 31.823 0.242 0.000 0.657 231 V HN 1.006 nan 8.190 nan 0.000 0.455 232 c N 0.342 119.036 118.600 0.157 0.000 2.409 232 c HA -0.094 4.476 4.570 -0.000 0.000 0.284 232 c C 2.206 176.308 174.090 0.021 0.000 1.354 232 c CA 0.728 57.099 56.329 0.070 0.000 1.787 232 c CB -1.706 40.813 42.510 0.015 0.000 1.900 232 c HN 0.577 nan 8.230 nan 0.000 0.520 233 N N -0.120 118.548 118.700 -0.052 0.000 2.467 233 N HA 0.075 4.815 4.740 -0.000 0.000 0.184 233 N C 0.660 175.909 175.510 -0.435 0.000 1.106 233 N CA 0.871 53.742 53.050 -0.298 0.000 0.892 233 N CB -0.316 37.861 38.487 -0.516 0.000 0.969 233 N HN 0.769 nan 8.380 nan 0.000 0.454 234 Y N -1.211 119.168 120.300 0.132 0.000 2.481 234 Y HA 0.259 4.809 4.550 -0.000 0.000 0.247 234 Y C 1.794 177.843 175.900 0.249 0.000 1.151 234 Y CA -0.290 57.949 58.100 0.231 0.000 1.238 234 Y CB 0.154 38.782 38.460 0.279 0.000 1.179 234 Y HN -0.209 nan 8.280 nan 0.000 0.524 235 V N -0.588 119.468 119.914 0.238 0.000 2.324 235 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 235 V C 2.483 178.650 176.094 0.121 0.000 1.060 235 V CA 2.390 64.780 62.300 0.150 0.000 1.042 235 V CB -0.741 31.129 31.823 0.078 0.000 0.650 235 V HN 0.493 nan 8.190 nan 0.000 0.450 236 S N -1.287 114.493 115.700 0.133 0.000 2.356 236 S HA -0.283 4.187 4.470 -0.000 0.000 0.223 236 S C 1.673 176.360 174.600 0.145 0.000 1.032 236 S CA 2.066 60.330 58.200 0.107 0.000 1.005 236 S CB -0.508 62.754 63.200 0.104 0.000 0.867 236 S HN 0.743 nan 8.310 nan 0.000 0.449 237 W N 1.888 123.230 121.300 0.070 0.000 2.358 237 W HA -0.037 4.623 4.660 -0.000 0.000 0.303 237 W C 1.759 178.284 176.519 0.010 0.000 1.208 237 W CA 1.452 58.838 57.345 0.068 0.000 1.274 237 W CB -0.562 29.010 29.460 0.187 0.000 1.138 237 W HN 0.317 nan 8.180 nan 0.000 0.515 238 I N 0.881 121.412 120.570 -0.065 0.000 2.127 238 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 238 I C 2.468 178.330 176.117 -0.425 0.000 1.075 238 I CA 1.890 62.959 61.300 -0.386 0.000 1.334 238 I CB -0.702 37.242 38.000 -0.093 0.000 1.040 238 I HN -0.054 nan 8.210 nan 0.000 0.405 239 K N 0.427 120.689 120.400 -0.230 0.000 2.032 239 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 239 K C 2.184 178.633 176.600 -0.250 0.000 1.048 239 K CA 1.525 57.681 56.287 -0.218 0.000 0.927 239 K CB -0.231 32.202 32.500 -0.111 0.000 0.712 239 K HN 0.404 nan 8.250 nan 0.000 0.441 240 Q N -0.071 119.603 119.800 -0.210 0.000 2.084 240 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 240 Q C 2.116 177.952 176.000 -0.274 0.000 0.978 240 Q CA 1.744 57.438 55.803 -0.182 0.000 0.844 240 Q CB -0.115 28.566 28.738 -0.096 0.000 0.898 240 Q HN 0.317 nan 8.270 nan 0.000 0.426 241 T N 1.896 116.172 114.554 -0.463 0.000 2.737 241 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 241 T C 1.992 176.358 174.700 -0.557 0.000 1.038 241 T CA 1.430 63.208 62.100 -0.538 0.000 1.144 241 T CB -0.303 68.018 68.868 -0.911 0.000 0.866 241 T HN 0.459 nan 8.240 nan 0.000 0.434 242 I N 0.327 120.425 120.570 -0.787 0.000 2.394 242 I HA 0.053 4.223 4.170 -0.000 0.000 0.251 242 I C 2.625 178.502 176.117 -0.399 0.000 1.136 242 I CA 1.253 61.948 61.300 -1.008 0.000 1.425 242 I CB -0.609 36.626 38.000 -1.274 0.000 1.079 242 I HN 0.106 nan 8.210 nan 0.000 0.425 243 A N 0.893 123.544 122.820 -0.281 0.000 2.066 243 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 243 A C 2.271 179.814 177.584 -0.069 0.000 1.157 243 A CA 1.576 53.534 52.037 -0.131 0.000 0.670 243 A CB -0.493 18.438 19.000 -0.115 0.000 0.804 243 A HN 0.515 nan 8.150 nan 0.000 0.453 244 S N -0.065 115.583 115.700 -0.086 0.000 2.540 244 S HA 0.169 4.639 4.470 -0.000 0.000 0.218 244 S C 0.512 175.126 174.600 0.023 0.000 0.977 244 S CA -0.458 57.724 58.200 -0.031 0.000 0.918 244 S CB -0.010 63.164 63.200 -0.045 0.000 0.806 244 S HN 0.578 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.745 118.700 0.075 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.171 53.050 0.202 0.000 0.885 245 N CB 0.000 38.670 38.487 0.305 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667