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 1v2k_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 0.000 176.101 176.117 -0.026 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 16 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 17 V N 4.250 124.158 119.914 -0.010 0.000 2.427 17 V HA 0.691 4.811 4.120 -0.000 0.000 0.286 17 V C 1.187 177.272 176.094 -0.015 0.000 1.034 17 V CA 0.519 62.809 62.300 -0.016 0.000 0.893 17 V CB 1.313 33.132 31.823 -0.008 0.000 0.982 17 V HN 1.131 nan 8.190 nan 0.000 0.452 18 G N 3.563 112.349 108.800 -0.023 0.000 2.153 18 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.252 18 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.252 18 G C 0.496 175.390 174.900 -0.010 0.000 0.994 18 G CA 0.281 45.366 45.100 -0.026 0.000 0.698 18 G HN 1.287 nan 8.290 nan 0.000 0.521 19 G N -0.718 108.071 108.800 -0.019 0.000 2.641 19 G HA2 0.857 4.817 3.960 -0.000 0.000 0.239 19 G HA3 0.857 4.817 3.960 -0.000 0.000 0.239 19 G C -0.331 174.584 174.900 0.025 0.000 1.402 19 G CA -0.371 44.706 45.100 -0.038 0.000 1.046 19 G HN 1.344 nan 8.290 nan 0.000 0.565 20 Y N -3.332 116.949 120.300 -0.031 0.000 2.588 20 Y HA 0.655 5.205 4.550 -0.000 0.000 0.343 20 Y C -0.165 175.711 175.900 -0.040 0.000 1.065 20 Y CA -1.397 56.684 58.100 -0.031 0.000 1.038 20 Y CB 0.578 39.022 38.460 -0.026 0.000 1.297 20 Y HN 0.408 nan 8.280 nan 0.000 0.467 21 T N 2.041 116.670 114.554 0.124 0.000 2.793 21 T HA 0.040 4.390 4.350 -0.000 0.000 0.289 21 T C 0.921 175.690 174.700 0.114 0.000 0.956 21 T CA -0.034 62.093 62.100 0.045 0.000 1.177 21 T CB -0.062 68.846 68.868 0.065 0.000 0.897 21 T HN 0.915 nan 8.240 nan 0.000 0.533 22 c N 2.849 121.414 118.600 -0.058 0.000 2.413 22 c HA 0.292 4.862 4.570 -0.000 0.000 0.277 22 c C 1.701 175.834 174.090 0.071 0.000 1.228 22 c CA 0.560 56.888 56.329 -0.001 0.000 1.731 22 c CB -1.611 40.816 42.510 -0.138 0.000 2.042 22 c HN 1.226 nan 8.230 nan 0.000 0.468 23 G N -0.983 107.831 108.800 0.022 0.000 2.841 23 G HA2 0.453 4.413 3.960 -0.000 0.000 0.684 23 G HA3 0.453 4.413 3.960 -0.000 0.000 0.684 23 G C -0.483 174.422 174.900 0.008 0.000 1.273 23 G CA -0.455 44.662 45.100 0.028 0.000 0.811 23 G HN 1.118 nan 8.290 nan 0.000 0.631 24 A N 2.508 125.339 122.820 0.019 0.000 2.572 24 A HA 0.395 4.715 4.320 -0.000 0.000 0.256 24 A C 1.529 179.118 177.584 0.008 0.000 1.041 24 A CA 1.286 53.337 52.037 0.023 0.000 0.790 24 A CB -0.272 18.746 19.000 0.030 0.000 0.947 24 A HN 2.037 nan 8.150 nan 0.000 0.518 25 N N 1.078 119.780 118.700 0.002 0.000 2.714 25 N HA -0.204 4.536 4.740 -0.000 0.000 0.250 25 N C 0.874 176.361 175.510 -0.040 0.000 1.117 25 N CA 1.603 54.643 53.050 -0.016 0.000 0.719 25 N CB -1.826 36.663 38.487 0.003 0.000 1.081 25 N HN 1.104 nan 8.380 nan 0.000 0.557 26 T N -4.037 110.486 114.554 -0.051 0.000 3.113 26 T HA 0.215 4.565 4.350 -0.000 0.000 0.256 26 T C 0.811 175.450 174.700 -0.101 0.000 1.131 26 T CA 0.370 62.443 62.100 -0.045 0.000 1.074 26 T CB 0.410 69.270 68.868 -0.012 0.000 0.944 26 T HN 0.043 nan 8.240 nan 0.000 0.516 27 V N 3.611 123.403 119.914 -0.203 0.000 2.320 27 V HA 0.291 4.411 4.120 -0.000 0.000 0.257 27 V C -1.533 174.256 176.094 -0.508 0.000 0.996 27 V CA -1.695 60.331 62.300 -0.456 0.000 0.928 27 V CB 1.144 32.670 31.823 -0.494 0.000 1.169 27 V HN 0.166 nan 8.190 nan 0.000 0.475 28 P HA -0.177 nan 4.420 nan 0.000 0.223 28 P C 0.996 178.244 177.300 -0.087 0.000 1.144 28 P CA 1.475 64.494 63.100 -0.135 0.000 0.783 28 P CB 0.087 31.780 31.700 -0.011 0.000 0.771 29 Y N -1.336 118.989 120.300 0.042 0.000 2.462 29 Y HA 0.392 4.942 4.550 -0.000 0.000 0.261 29 Y C 1.203 177.140 175.900 0.062 0.000 1.146 29 Y CA -1.156 56.975 58.100 0.051 0.000 1.283 29 Y CB -1.370 37.116 38.460 0.044 0.000 1.090 29 Y HN -0.146 nan 8.280 nan 0.000 0.526 30 Q N 2.850 122.530 119.800 -0.200 0.000 2.297 30 Q HA 0.407 4.747 4.340 -0.000 0.000 0.267 30 Q C -0.417 175.663 176.000 0.134 0.000 1.006 30 Q CA -0.324 55.464 55.803 -0.025 0.000 0.896 30 Q CB 1.138 29.743 28.738 -0.221 0.000 1.186 30 Q HN 0.365 nan 8.270 nan 0.000 0.392 31 V N 0.938 120.978 119.914 0.209 0.000 3.046 31 V HA 0.867 4.987 4.120 -0.000 0.000 0.316 31 V C -0.782 175.493 176.094 0.302 0.000 1.104 31 V CA -0.639 61.795 62.300 0.224 0.000 1.006 31 V CB 2.091 33.993 31.823 0.132 0.000 1.058 31 V HN 0.738 nan 8.190 nan 0.000 0.440 32 S N 2.619 118.414 115.700 0.158 0.000 2.473 32 S HA 0.706 5.176 4.470 -0.000 0.000 0.307 32 S C -0.760 173.758 174.600 -0.137 0.000 1.094 32 S CA -0.760 57.472 58.200 0.053 0.000 1.070 32 S CB 0.797 63.819 63.200 -0.297 0.000 1.019 32 S HN 0.819 nan 8.310 nan 0.000 0.480 33 L N 5.187 126.208 121.223 -0.336 0.000 2.276 33 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 33 L C 0.669 177.145 176.870 -0.656 0.000 1.061 33 L CA -0.621 53.880 54.840 -0.564 0.000 0.807 33 L CB 0.883 42.389 42.059 -0.923 0.000 1.177 33 L HN 0.675 nan 8.230 nan 0.000 0.429 38 G N 0.520 109.122 108.800 -0.330 0.000 2.201 38 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.212 38 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.212 38 G C -0.192 174.731 174.900 0.038 0.000 0.994 38 G CA 0.599 45.637 45.100 -0.104 0.000 0.644 38 G HN 1.976 nan 8.290 nan 0.000 0.508 39 Y N -2.435 117.843 120.300 -0.036 0.000 2.732 39 Y HA 0.689 5.239 4.550 -0.000 0.000 0.342 39 Y C -0.491 175.426 175.900 0.027 0.000 1.203 39 Y CA -1.369 56.715 58.100 -0.027 0.000 1.092 39 Y CB 0.056 38.497 38.460 -0.032 0.000 1.345 39 Y HN 0.455 nan 8.280 nan 0.000 0.458 40 H N 1.955 121.038 119.070 0.021 0.000 2.803 40 H HA 0.391 4.946 4.556 -0.000 0.000 0.330 40 H C -0.111 175.301 175.328 0.139 0.000 1.057 40 H CA 0.298 56.295 56.048 -0.085 0.000 1.458 40 H CB 0.654 30.302 29.762 -0.190 0.000 1.470 40 H HN 0.668 nan 8.280 nan 0.000 0.560 41 F N 0.656 120.151 119.950 -0.759 0.000 2.912 41 F HA 0.434 4.961 4.527 -0.000 0.000 0.357 41 F C -0.583 174.950 175.800 -0.445 0.000 1.003 41 F CA -0.656 57.094 58.000 -0.416 0.000 1.132 41 F CB 0.118 39.011 39.000 -0.179 0.000 1.055 41 F HN 0.488 nan 8.300 nan 0.000 0.572 42 c N 0.651 118.530 118.600 -1.202 0.000 3.311 42 c HA 0.781 5.351 4.570 -0.000 0.000 0.325 42 c C 0.595 174.508 174.090 -0.294 0.000 1.352 42 c CA -0.497 55.490 56.329 -0.570 0.000 1.308 42 c CB 1.180 43.403 42.510 -0.478 0.000 1.619 42 c HN 0.708 nan 8.230 nan 0.000 0.469 43 G N -0.162 108.649 108.800 0.018 0.000 2.552 43 G HA2 0.833 4.793 3.960 -0.000 0.000 0.318 43 G HA3 0.833 4.793 3.960 -0.000 0.000 0.318 43 G C -0.324 174.612 174.900 0.060 0.000 1.240 43 G CA 0.164 45.362 45.100 0.163 0.000 1.002 43 G HN 1.445 nan 8.290 nan 0.000 0.493 44 G N -1.831 107.038 108.800 0.115 0.000 2.506 44 G HA2 0.524 4.484 3.960 -0.000 0.000 0.292 44 G HA3 0.524 4.484 3.960 -0.000 0.000 0.292 44 G C -1.409 173.581 174.900 0.151 0.000 1.425 44 G CA -0.295 44.864 45.100 0.099 0.000 0.788 44 G HN 0.865 nan 8.290 nan 0.000 0.490 45 S N -0.710 115.081 115.700 0.153 0.000 2.521 45 S HA 0.528 4.998 4.470 -0.000 0.000 0.295 45 S C -0.862 173.840 174.600 0.170 0.000 1.098 45 S CA -0.498 57.821 58.200 0.198 0.000 0.999 45 S CB 1.734 65.034 63.200 0.165 0.000 1.034 45 S HN 0.744 nan 8.310 nan 0.000 0.483 46 L N 4.952 126.292 121.223 0.196 0.000 2.315 46 L HA 0.431 4.771 4.340 -0.000 0.000 0.283 46 L C 0.677 177.631 176.870 0.141 0.000 1.089 46 L CA 0.179 55.117 54.840 0.162 0.000 0.833 46 L CB 0.041 42.195 42.059 0.159 0.000 1.170 46 L HN 0.814 nan 8.230 nan 0.000 0.442 47 I N 1.207 121.858 120.570 0.134 0.000 3.783 47 I HA 0.383 4.553 4.170 -0.000 0.000 0.310 47 I C -0.009 176.165 176.117 0.095 0.000 1.274 47 I CA -0.086 61.271 61.300 0.095 0.000 1.294 47 I CB -0.162 37.883 38.000 0.075 0.000 1.051 47 I HN 0.708 nan 8.210 nan 0.000 0.435 48 N N -0.485 118.296 118.700 0.135 0.000 3.261 48 N HA 0.077 4.817 4.740 -0.000 0.000 0.248 48 N C 0.387 175.977 175.510 0.133 0.000 1.498 48 N CA -0.090 53.036 53.050 0.127 0.000 0.884 48 N CB 0.544 39.111 38.487 0.133 0.000 1.428 48 N HN -0.095 nan 8.380 nan 0.000 0.517 49 S N -1.525 114.240 115.700 0.108 0.000 2.465 49 S HA -0.153 4.317 4.470 -0.000 0.000 0.241 49 S C 0.764 175.400 174.600 0.061 0.000 1.000 49 S CA 1.190 59.437 58.200 0.078 0.000 0.964 49 S CB -0.458 62.778 63.200 0.059 0.000 0.763 49 S HN 0.633 nan 8.310 nan 0.000 0.512 50 Q N -1.277 118.580 119.800 0.095 0.000 2.140 50 Q HA 0.278 4.618 4.340 -0.000 0.000 0.227 50 Q C -1.340 174.523 176.000 -0.228 0.000 0.798 50 Q CA -0.262 55.508 55.803 -0.054 0.000 0.987 50 Q CB 0.779 29.468 28.738 -0.081 0.000 1.161 50 Q HN 0.612 nan 8.270 nan 0.000 0.480 51 W N 0.146 121.449 121.300 0.004 0.000 2.915 51 W HA 0.558 5.218 4.660 -0.000 0.000 0.337 51 W C -0.761 175.765 176.519 0.013 0.000 1.102 51 W CA -0.588 56.756 57.345 -0.002 0.000 1.224 51 W CB 1.427 30.872 29.460 -0.025 0.000 1.416 51 W HN -0.356 nan 8.180 nan 0.000 0.503 52 V N 3.259 123.319 119.914 0.243 0.000 2.680 52 V HA 0.600 4.719 4.120 -0.000 0.000 0.309 52 V C -0.632 175.574 176.094 0.186 0.000 1.052 52 V CA -1.116 61.286 62.300 0.170 0.000 0.908 52 V CB 1.887 33.766 31.823 0.093 0.000 1.001 52 V HN 0.289 nan 8.190 nan 0.000 0.431 53 V N 3.109 123.113 119.914 0.151 0.000 2.513 53 V HA 0.812 4.932 4.120 -0.000 0.000 0.299 53 V C 0.089 176.248 176.094 0.109 0.000 1.035 53 V CA 0.054 62.437 62.300 0.138 0.000 0.889 53 V CB 1.790 33.688 31.823 0.124 0.000 0.988 53 V HN 0.973 nan 8.190 nan 0.000 0.440 54 S N 2.192 117.947 115.700 0.092 0.000 2.843 54 S HA 0.857 5.327 4.470 -0.000 0.000 0.301 54 S C -0.833 173.777 174.600 0.016 0.000 1.206 54 S CA 0.127 58.355 58.200 0.047 0.000 0.875 54 S CB 1.618 64.827 63.200 0.014 0.000 1.248 54 S HN 1.179 nan 8.310 nan 0.000 0.555 55 A N 0.615 123.405 122.820 -0.050 0.000 2.310 55 A HA 0.760 5.080 4.320 -0.000 0.000 0.299 55 A C 1.159 178.630 177.584 -0.188 0.000 1.147 55 A CA 0.174 52.149 52.037 -0.102 0.000 0.818 55 A CB 0.479 19.390 19.000 -0.148 0.000 1.096 55 A HN 1.360 nan 8.150 nan 0.000 0.495 56 A N 1.125 123.772 122.820 -0.287 0.000 1.933 56 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 56 A C 1.736 179.069 177.584 -0.419 0.000 1.175 56 A CA 1.755 53.489 52.037 -0.504 0.000 0.628 56 A CB -0.969 17.308 19.000 -1.205 0.000 0.814 56 A HN 1.087 nan 8.150 nan 0.000 0.444 57 H N -2.155 116.727 119.070 -0.314 0.000 2.563 57 H HA 0.005 4.561 4.556 -0.000 0.000 0.272 57 H C 1.234 176.612 175.328 0.083 0.000 1.005 57 H CA 1.183 57.206 56.048 -0.040 0.000 1.171 57 H CB -0.658 29.142 29.762 0.064 0.000 1.351 57 H HN 0.390 nan 8.280 nan 0.000 0.602 58 c N 1.091 119.540 118.600 -0.251 0.000 2.697 58 c HA 0.092 4.662 4.570 -0.000 0.000 0.267 58 c C 0.876 175.028 174.090 0.103 0.000 1.278 58 c CA -0.702 55.594 56.329 -0.055 0.000 1.708 58 c CB -2.109 40.333 42.510 -0.114 0.000 1.860 58 c HN 0.590 nan 8.230 nan 0.000 0.589 59 Y N 3.001 123.290 120.300 -0.018 0.000 2.702 59 Y HA 0.276 4.826 4.550 -0.000 0.000 0.336 59 Y C 0.281 176.171 175.900 -0.017 0.000 1.235 59 Y CA 0.989 59.089 58.100 0.001 0.000 1.492 59 Y CB 0.173 38.621 38.460 -0.019 0.000 1.308 59 Y HN 0.303 nan 8.280 nan 0.000 0.589 60 K N 3.183 122.783 120.400 -1.332 0.000 2.639 60 K HA 0.347 4.667 4.320 -0.000 0.000 0.279 60 K C -1.516 174.528 176.600 -0.928 0.000 0.976 60 K CA -0.483 55.182 56.287 -1.036 0.000 0.861 60 K CB 1.085 33.167 32.500 -0.696 0.000 1.436 60 K HN 0.746 nan 8.250 nan 0.000 0.400 61 S N 0.491 115.851 115.700 -0.566 0.000 2.616 61 S HA 0.615 5.085 4.470 -0.000 0.000 0.277 61 S C 0.726 175.194 174.600 -0.219 0.000 1.234 61 S CA 0.301 58.333 58.200 -0.281 0.000 1.028 61 S CB 1.275 64.408 63.200 -0.111 0.000 0.988 61 S HN 1.301 nan 8.310 nan 0.000 0.522 62 G N 1.203 109.919 108.800 -0.141 0.000 2.256 62 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.272 62 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.272 62 G C -0.185 174.639 174.900 -0.127 0.000 1.076 62 G CA -0.023 45.004 45.100 -0.121 0.000 0.882 62 G HN 0.809 nan 8.290 nan 0.000 0.497 63 I N 0.018 120.527 120.570 -0.103 0.000 2.474 63 I HA 0.347 4.516 4.170 -0.000 0.000 0.287 63 I C 0.633 176.712 176.117 -0.062 0.000 1.048 63 I CA -0.211 61.060 61.300 -0.048 0.000 1.383 63 I CB 1.559 39.558 38.000 -0.002 0.000 1.412 63 I HN 0.324 nan 8.210 nan 0.000 0.531 64 Q N 5.613 125.367 119.800 -0.078 0.000 2.333 64 Q HA 0.481 4.821 4.340 -0.000 0.000 0.267 64 Q C -1.676 174.249 176.000 -0.124 0.000 1.012 64 Q CA -0.722 55.017 55.803 -0.106 0.000 0.824 64 Q CB 2.224 30.870 28.738 -0.153 0.000 1.290 64 Q HN 0.490 nan 8.270 nan 0.000 0.449 65 V N 4.713 124.576 119.914 -0.084 0.000 2.407 65 V HA 0.444 4.564 4.120 -0.000 0.000 0.278 65 V C -0.155 175.924 176.094 -0.026 0.000 1.037 65 V CA -0.429 61.833 62.300 -0.063 0.000 0.900 65 V CB 1.229 33.037 31.823 -0.025 0.000 0.983 65 V HN 0.728 nan 8.190 nan 0.000 0.459 66 R N 5.524 125.998 120.500 -0.042 0.000 2.310 66 R HA 0.656 4.996 4.340 -0.000 0.000 0.324 66 R C -0.962 175.416 176.300 0.130 0.000 0.955 66 R CA -0.496 55.642 56.100 0.064 0.000 0.830 66 R CB 1.362 31.570 30.300 -0.153 0.000 1.154 66 R HN 0.591 nan 8.270 nan 0.000 0.458 70 E N 0.349 120.656 120.200 0.179 0.000 2.343 70 E HA 0.417 4.767 4.350 -0.000 0.000 0.269 70 E C 0.120 176.913 176.600 0.321 0.000 1.047 70 E CA -0.143 56.385 56.400 0.214 0.000 0.874 70 E CB 2.544 32.330 29.700 0.142 0.000 1.033 70 E HN 0.218 nan 8.360 nan 0.000 0.409 71 D N 0.476 121.038 120.400 0.270 0.000 3.093 71 D HA -0.065 4.575 4.640 -0.000 0.000 0.206 71 D C -0.228 176.280 176.300 0.347 0.000 1.512 71 D CA -0.127 54.051 54.000 0.297 0.000 1.420 71 D CB 0.244 41.132 40.800 0.146 0.000 1.166 71 D HN 0.240 nan 8.370 nan 0.000 0.285 72 N N 1.327 120.132 118.700 0.174 0.000 2.415 72 N HA 0.102 4.842 4.740 -0.000 0.000 0.246 72 N C 1.137 176.652 175.510 0.007 0.000 1.078 72 N CA -0.120 52.999 53.050 0.114 0.000 0.942 72 N CB 0.616 39.148 38.487 0.075 0.000 1.140 72 N HN 0.448 nan 8.380 nan 0.000 0.501 73 I N 0.177 120.657 120.570 -0.150 0.000 3.241 73 I HA 0.030 4.200 4.170 -0.000 0.000 0.280 73 I C 0.436 176.467 176.117 -0.144 0.000 1.320 73 I CA 0.574 61.695 61.300 -0.299 0.000 1.413 73 I CB -0.114 37.469 38.000 -0.695 0.000 1.060 73 I HN 0.193 nan 8.210 nan 0.000 0.500 74 N N 0.638 119.301 118.700 -0.062 0.000 2.184 74 N HA 0.258 4.998 4.740 -0.000 0.000 0.206 74 N C -0.461 175.055 175.510 0.010 0.000 1.151 74 N CA 0.269 53.306 53.050 -0.022 0.000 0.878 74 N CB 1.797 40.279 38.487 -0.008 0.000 1.014 74 N HN 0.171 nan 8.380 nan 0.000 0.512 75 V N 1.326 121.252 119.914 0.020 0.000 2.569 75 V HA 0.288 4.408 4.120 -0.000 0.000 0.301 75 V C 0.074 176.192 176.094 0.040 0.000 1.044 75 V CA -0.886 61.432 62.300 0.031 0.000 0.874 75 V CB 2.548 34.387 31.823 0.028 0.000 1.002 75 V HN -0.280 nan 8.190 nan 0.000 0.424 76 V N 4.748 124.686 119.914 0.039 0.000 2.450 76 V HA 0.099 4.219 4.120 -0.000 0.000 0.281 76 V C 1.108 177.203 176.094 0.002 0.000 1.019 76 V CA 0.540 62.852 62.300 0.020 0.000 1.062 76 V CB 0.589 32.411 31.823 -0.002 0.000 0.979 76 V HN 1.019 nan 8.190 nan 0.000 0.477 77 E N 3.539 123.739 120.200 0.000 0.000 2.498 77 E HA 0.286 4.636 4.350 -0.000 0.000 0.203 77 E C 1.575 178.166 176.600 -0.016 0.000 1.013 77 E CA 0.566 56.967 56.400 0.001 0.000 0.927 77 E CB 0.769 30.481 29.700 0.019 0.000 1.012 77 E HN 1.046 nan 8.360 nan 0.000 0.482 78 G N 1.743 110.518 108.800 -0.042 0.000 2.213 78 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.226 78 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.226 78 G C 0.693 175.558 174.900 -0.058 0.000 0.992 78 G CA 0.028 45.097 45.100 -0.053 0.000 0.632 78 G HN 0.200 nan 8.290 nan 0.000 0.511 79 N N 0.850 119.522 118.700 -0.047 0.000 2.187 79 N HA 0.202 4.942 4.740 -0.000 0.000 0.212 79 N C 0.074 175.554 175.510 -0.050 0.000 1.152 79 N CA 0.281 53.308 53.050 -0.038 0.000 0.872 79 N CB 0.724 39.207 38.487 -0.008 0.000 1.025 79 N HN 0.568 nan 8.380 nan 0.000 0.514 80 E N 0.913 121.049 120.200 -0.107 0.000 2.349 80 E HA 0.277 4.627 4.350 -0.000 0.000 0.262 80 E C -0.223 176.233 176.600 -0.240 0.000 1.088 80 E CA 0.079 56.392 56.400 -0.144 0.000 0.899 80 E CB 1.045 30.602 29.700 -0.238 0.000 1.044 80 E HN 0.012 nan 8.360 nan 0.000 0.420 81 Q N 1.335 121.069 119.800 -0.111 0.000 2.275 81 Q HA 0.364 4.704 4.340 -0.000 0.000 0.266 81 Q C -1.211 174.905 176.000 0.193 0.000 1.002 81 Q CA -0.224 55.541 55.803 -0.064 0.000 0.761 81 Q CB 1.470 30.210 28.738 0.003 0.000 1.255 81 Q HN 0.501 nan 8.270 nan 0.000 0.446 82 F N 4.306 124.240 119.950 -0.027 0.000 2.361 82 F HA 0.551 5.078 4.527 -0.000 0.000 0.364 82 F C 0.059 175.837 175.800 -0.037 0.000 1.117 82 F CA -0.907 57.071 58.000 -0.036 0.000 1.071 82 F CB 0.970 39.946 39.000 -0.039 0.000 1.188 82 F HN 0.271 nan 8.300 nan 0.000 0.464 83 I N 2.376 123.029 120.570 0.138 0.000 2.499 83 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 83 I C -0.302 175.814 176.117 -0.002 0.000 1.048 83 I CA -0.601 60.728 61.300 0.048 0.000 1.062 83 I CB 2.131 40.143 38.000 0.020 0.000 1.238 83 I HN 0.400 nan 8.210 nan 0.000 0.426 84 S N 3.652 119.342 115.700 -0.017 0.000 2.585 84 S HA 0.467 4.937 4.470 -0.000 0.000 0.273 84 S C 0.322 174.885 174.600 -0.061 0.000 1.339 84 S CA -0.665 57.509 58.200 -0.042 0.000 1.028 84 S CB 1.225 64.402 63.200 -0.038 0.000 0.906 84 S HN 0.701 nan 8.310 nan 0.000 0.528 85 A N 1.736 124.515 122.820 -0.068 0.000 2.366 85 A HA 0.442 4.762 4.320 -0.000 0.000 0.272 85 A C 1.187 178.721 177.584 -0.084 0.000 1.135 85 A CA -0.328 51.657 52.037 -0.085 0.000 0.804 85 A CB 0.173 19.133 19.000 -0.066 0.000 1.064 85 A HN 0.896 nan 8.150 nan 0.000 0.499 86 S N 1.461 117.092 115.700 -0.116 0.000 2.492 86 S HA 0.212 4.682 4.470 -0.000 0.000 0.218 86 S C 0.511 175.065 174.600 -0.076 0.000 1.016 86 S CA 0.549 58.693 58.200 -0.094 0.000 0.916 86 S CB -0.023 63.109 63.200 -0.114 0.000 0.791 86 S HN 0.748 nan 8.310 nan 0.000 0.513 87 K N 0.344 120.685 120.400 -0.098 0.000 2.557 87 K HA 0.487 4.807 4.320 -0.000 0.000 0.257 87 K C -1.853 174.742 176.600 -0.008 0.000 0.933 87 K CA -0.266 55.996 56.287 -0.041 0.000 0.820 87 K CB 1.983 34.454 32.500 -0.048 0.000 1.330 87 K HN 0.111 nan 8.250 nan 0.000 0.432 88 S N 3.348 119.099 115.700 0.085 0.000 2.500 88 S HA 0.611 5.081 4.470 -0.000 0.000 0.301 88 S C -0.733 173.982 174.600 0.191 0.000 1.092 88 S CA -0.683 57.610 58.200 0.156 0.000 1.030 88 S CB 0.860 64.200 63.200 0.233 0.000 1.031 88 S HN 0.455 nan 8.310 nan 0.000 0.483 89 I N 2.765 123.475 120.570 0.233 0.000 2.493 89 I HA 0.295 4.465 4.170 -0.000 0.000 0.279 89 I C -0.653 175.641 176.117 0.294 0.000 1.045 89 I CA -0.711 60.740 61.300 0.251 0.000 1.106 89 I CB 1.529 39.703 38.000 0.291 0.000 1.216 89 I HN 0.251 nan 8.210 nan 0.000 0.459 90 V N 5.103 125.122 119.914 0.175 0.000 2.686 90 V HA 0.062 4.182 4.120 -0.000 0.000 0.295 90 V C 0.755 176.926 176.094 0.128 0.000 1.055 90 V CA -0.322 62.045 62.300 0.111 0.000 1.050 90 V CB 0.886 32.695 31.823 -0.024 0.000 0.984 90 V HN 0.604 nan 8.190 nan 0.000 0.482 91 H N 8.181 127.198 119.070 -0.089 0.000 3.094 91 H HA -0.002 4.554 4.556 -0.000 0.000 0.320 91 H C -1.352 173.860 175.328 -0.193 0.000 1.000 91 H CA -0.881 54.907 56.048 -0.433 0.000 1.413 91 H CB 1.432 30.828 29.762 -0.609 0.000 1.405 91 H HN 0.430 nan 8.280 nan 0.000 0.586 92 P HA -0.124 nan 4.420 nan 0.000 0.217 92 P C 0.590 177.905 177.300 0.024 0.000 1.148 92 P CA 1.127 64.129 63.100 -0.164 0.000 0.828 92 P CB 0.349 31.912 31.700 -0.229 0.000 0.783 93 S N -1.859 113.995 115.700 0.257 0.000 2.574 93 S HA 0.109 4.579 4.470 -0.000 0.000 0.242 93 S C 0.184 174.873 174.600 0.149 0.000 0.982 93 S CA -0.674 57.641 58.200 0.193 0.000 0.977 93 S CB -0.964 62.340 63.200 0.174 0.000 0.814 93 S HN 0.204 nan 8.310 nan 0.000 0.464 94 Y N 3.233 123.558 120.300 0.042 0.000 2.620 94 Y HA 0.164 4.714 4.550 -0.000 0.000 0.330 94 Y C 0.200 176.057 175.900 -0.072 0.000 1.186 94 Y CA 0.067 58.138 58.100 -0.049 0.000 1.467 94 Y CB 0.316 38.747 38.460 -0.048 0.000 1.262 94 Y HN 0.082 nan 8.280 nan 0.000 0.550 95 N N 4.036 122.326 118.700 -0.683 0.000 2.518 95 N HA 0.035 4.775 4.740 -0.000 0.000 0.254 95 N C 0.200 175.108 175.510 -1.004 0.000 0.979 95 N CA 0.147 52.798 53.050 -0.665 0.000 0.930 95 N CB 1.383 39.683 38.487 -0.311 0.000 1.152 95 N HN 0.815 nan 8.380 nan 0.000 0.505 96 S N 1.836 116.868 115.700 -1.113 0.000 2.507 96 S HA -0.072 4.397 4.470 -0.000 0.000 0.235 96 S C 1.227 175.493 174.600 -0.556 0.000 0.988 96 S CA 0.742 58.419 58.200 -0.872 0.000 0.944 96 S CB 0.086 62.999 63.200 -0.477 0.000 0.762 96 S HN 0.702 nan 8.310 nan 0.000 0.526 97 E N 0.976 120.929 120.200 -0.411 0.000 2.216 97 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 97 E C 1.684 178.137 176.600 -0.246 0.000 0.973 97 E CA 1.237 57.472 56.400 -0.274 0.000 0.851 97 E CB 0.193 29.770 29.700 -0.207 0.000 0.804 97 E HN 0.820 nan 8.360 nan 0.000 0.477 98 T N -3.707 110.703 114.554 -0.239 0.000 2.985 98 T HA 0.047 4.397 4.350 -0.000 0.000 0.254 98 T C 0.394 175.059 174.700 -0.058 0.000 1.021 98 T CA -0.112 61.891 62.100 -0.162 0.000 0.957 98 T CB -0.073 68.732 68.868 -0.105 0.000 1.047 98 T HN 0.276 nan 8.240 nan 0.000 0.511 99 Y N 0.880 121.019 120.300 -0.268 0.000 4.907 99 Y HA -0.240 4.310 4.550 -0.000 0.000 0.246 99 Y C 0.564 176.519 175.900 0.091 0.000 0.968 99 Y CA 0.466 58.516 58.100 -0.083 0.000 1.961 99 Y CB -2.310 35.974 38.460 -0.293 0.000 1.487 99 Y HN 0.492 nan 8.280 nan 0.000 0.575 100 N N 1.345 120.109 118.700 0.105 0.000 2.492 100 N HA 0.096 4.836 4.740 -0.000 0.000 0.262 100 N C 0.149 175.738 175.510 0.132 0.000 1.202 100 N CA 0.763 53.887 53.050 0.124 0.000 0.926 100 N CB 0.085 38.599 38.487 0.045 0.000 1.078 100 N HN 0.448 nan 8.380 nan 0.000 0.454 101 N N 0.983 119.754 118.700 0.118 0.000 2.758 101 N HA -0.199 4.540 4.740 -0.000 0.000 0.248 101 N C -1.481 174.006 175.510 -0.038 0.000 1.076 101 N CA 0.249 53.249 53.050 -0.082 0.000 0.696 101 N CB -0.798 37.500 38.487 -0.314 0.000 0.979 101 N HN 0.594 nan 8.380 nan 0.000 0.550 102 D N 1.318 121.772 120.400 0.090 0.000 2.545 102 D HA 0.360 4.999 4.640 -0.000 0.000 0.227 102 D C -0.397 175.836 176.300 -0.112 0.000 1.150 102 D CA 0.290 54.321 54.000 0.051 0.000 1.046 102 D CB -0.000 40.993 40.800 0.322 0.000 1.098 102 D HN 0.465 nan 8.370 nan 0.000 0.502 103 I N 2.061 122.492 120.570 -0.233 0.000 2.775 103 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 103 I C -1.817 174.289 176.117 -0.018 0.000 1.287 103 I CA -0.881 60.330 61.300 -0.148 0.000 1.029 103 I CB 1.786 39.606 38.000 -0.299 0.000 1.282 103 I HN 0.154 nan 8.210 nan 0.000 0.426 104 M N 7.538 127.198 119.600 0.101 0.000 2.484 104 M HA 0.574 5.054 4.480 -0.000 0.000 0.289 104 M C -2.275 174.178 176.300 0.256 0.000 1.206 104 M CA -0.633 54.789 55.300 0.204 0.000 0.892 104 M CB 2.341 35.002 32.600 0.101 0.000 1.712 104 M HN 0.533 nan 8.290 nan 0.000 0.462 105 L N 4.527 125.936 121.223 0.309 0.000 2.334 105 L HA 0.658 4.998 4.340 -0.000 0.000 0.276 105 L C -1.134 175.918 176.870 0.305 0.000 1.014 105 L CA -0.731 54.288 54.840 0.299 0.000 0.815 105 L CB 2.157 44.350 42.059 0.224 0.000 1.268 105 L HN 0.683 nan 8.230 nan 0.000 0.428 106 I N 2.914 123.638 120.570 0.257 0.000 2.447 106 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 106 I C -0.436 175.559 176.117 -0.203 0.000 1.023 106 I CA -0.585 60.748 61.300 0.055 0.000 1.083 106 I CB 2.128 40.145 38.000 0.029 0.000 1.245 106 I HN 0.505 nan 8.210 nan 0.000 0.434 107 K N 7.053 127.119 120.400 -0.557 0.000 2.183 107 K HA 0.585 4.905 4.320 -0.000 0.000 0.274 107 K C -0.980 175.308 176.600 -0.520 0.000 1.009 107 K CA -0.552 55.100 56.287 -1.058 0.000 0.888 107 K CB 1.070 32.706 32.500 -1.440 0.000 1.078 107 K HN 0.547 nan 8.250 nan 0.000 0.459 108 L N 4.963 125.921 121.223 -0.442 0.000 2.371 108 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 108 L C 1.437 178.186 176.870 -0.200 0.000 1.124 108 L CA -0.316 54.384 54.840 -0.234 0.000 0.816 108 L CB 0.962 42.928 42.059 -0.154 0.000 1.129 108 L HN 0.741 nan 8.230 nan 0.000 0.448 109 K N 0.904 121.227 120.400 -0.130 0.000 2.103 109 K HA -0.100 4.219 4.320 -0.000 0.000 0.207 109 K C 0.486 177.038 176.600 -0.079 0.000 1.048 109 K CA 1.291 57.520 56.287 -0.097 0.000 0.930 109 K CB 0.021 32.484 32.500 -0.063 0.000 0.716 109 K HN 0.785 nan 8.250 nan 0.000 0.444 110 S N -0.984 114.675 115.700 -0.069 0.000 2.569 110 S HA 0.628 5.098 4.470 -0.000 0.000 0.280 110 S C -0.725 173.849 174.600 -0.044 0.000 1.111 110 S CA -1.173 56.999 58.200 -0.047 0.000 0.887 110 S CB 2.108 65.291 63.200 -0.028 0.000 1.095 110 S HN 0.156 nan 8.310 nan 0.000 0.476 111 A N 1.418 124.221 122.820 -0.028 0.000 2.498 111 A HA 0.637 4.957 4.320 -0.000 0.000 0.239 111 A C 0.797 178.380 177.584 -0.002 0.000 1.068 111 A CA 0.026 52.056 52.037 -0.012 0.000 0.766 111 A CB -0.626 18.376 19.000 0.004 0.000 1.003 111 A HN 1.668 nan 8.150 nan 0.000 0.497 112 A N 2.017 124.842 122.820 0.009 0.000 2.351 112 A HA 0.509 4.829 4.320 -0.000 0.000 0.257 112 A C 0.775 178.370 177.584 0.018 0.000 1.087 112 A CA 0.343 52.390 52.037 0.017 0.000 0.798 112 A CB 0.183 19.202 19.000 0.032 0.000 1.033 112 A HN 1.427 nan 8.150 nan 0.000 0.488 113 S N 1.950 117.658 115.700 0.014 0.000 2.409 113 S HA 0.440 4.910 4.470 -0.000 0.000 0.308 113 S C -0.151 174.460 174.600 0.018 0.000 1.080 113 S CA -0.576 57.630 58.200 0.012 0.000 1.081 113 S CB -0.996 62.205 63.200 0.001 0.000 1.009 113 S HN 0.484 nan 8.310 nan 0.000 0.502 114 L N 6.506 127.744 121.223 0.025 0.000 2.426 114 L HA 0.411 4.751 4.340 -0.000 0.000 0.271 114 L C 0.918 177.803 176.870 0.025 0.000 1.169 114 L CA -0.158 54.701 54.840 0.031 0.000 0.836 114 L CB 0.180 42.262 42.059 0.038 0.000 1.112 114 L HN 0.835 nan 8.230 nan 0.000 0.465 115 N N -0.587 118.129 118.700 0.027 0.000 3.575 115 N HA 0.113 4.853 4.740 -0.000 0.000 0.343 115 N C 0.221 175.746 175.510 0.025 0.000 1.574 115 N CA -0.218 52.845 53.050 0.021 0.000 0.832 115 N CB 0.791 39.286 38.487 0.013 0.000 2.151 115 N HN 0.380 nan 8.380 nan 0.000 0.552 116 S N -0.593 115.118 115.700 0.020 0.000 2.481 116 S HA 0.055 4.525 4.470 -0.000 0.000 0.231 116 S C 1.296 175.908 174.600 0.019 0.000 0.996 116 S CA 0.383 58.595 58.200 0.020 0.000 0.942 116 S CB -0.371 62.838 63.200 0.015 0.000 0.768 116 S HN 0.490 nan 8.310 nan 0.000 0.520 117 R N -0.026 120.484 120.500 0.017 0.000 2.373 117 R HA 0.393 4.733 4.340 -0.000 0.000 0.221 117 R C -0.806 175.505 176.300 0.019 0.000 0.893 117 R CA 0.091 56.199 56.100 0.013 0.000 1.049 117 R CB 1.007 31.314 30.300 0.011 0.000 1.119 117 R HN 0.244 nan 8.270 nan 0.000 0.535 118 V N 1.162 121.094 119.914 0.030 0.000 2.419 118 V HA 0.686 4.806 4.120 -0.000 0.000 0.287 118 V C -0.864 175.266 176.094 0.060 0.000 1.017 118 V CA -0.803 61.524 62.300 0.045 0.000 0.844 118 V CB 1.361 33.209 31.823 0.042 0.000 1.011 118 V HN 0.202 nan 8.190 nan 0.000 0.429 119 A N 3.407 126.278 122.820 0.086 0.000 2.539 119 A HA 0.931 5.251 4.320 -0.000 0.000 0.296 119 A C -0.094 177.586 177.584 0.159 0.000 1.073 119 A CA -0.388 51.713 52.037 0.107 0.000 0.700 119 A CB 2.042 21.105 19.000 0.105 0.000 1.296 119 A HN 0.941 nan 8.150 nan 0.000 0.405 120 S N 0.427 116.205 115.700 0.129 0.000 2.632 120 S HA 0.679 5.149 4.470 -0.000 0.000 0.271 120 S C -0.165 174.494 174.600 0.100 0.000 1.260 120 S CA -0.330 57.947 58.200 0.127 0.000 1.010 120 S CB 0.977 64.230 63.200 0.089 0.000 0.965 120 S HN 1.257 nan 8.310 nan 0.000 0.534 121 I N 1.147 121.733 120.570 0.026 0.000 2.525 121 I HA 0.483 4.653 4.170 -0.000 0.000 0.301 121 I C -0.109 175.958 176.117 -0.084 0.000 0.992 121 I CA -0.247 60.972 61.300 -0.134 0.000 1.162 121 I CB 1.883 39.583 38.000 -0.500 0.000 1.332 121 I HN 0.792 nan 8.210 nan 0.000 0.458 122 S N 6.403 122.053 115.700 -0.083 0.000 2.580 122 S HA 0.496 4.966 4.470 -0.000 0.000 0.274 122 S C -0.113 174.458 174.600 -0.048 0.000 1.329 122 S CA -0.561 57.611 58.200 -0.048 0.000 1.036 122 S CB 0.458 63.637 63.200 -0.036 0.000 0.919 122 S HN 0.476 nan 8.310 nan 0.000 0.515 123 L N 4.141 125.350 121.223 -0.023 0.000 2.418 123 L HA 0.389 4.729 4.340 -0.000 0.000 0.265 123 L C -1.770 175.095 176.870 -0.007 0.000 1.143 123 L CA -1.867 52.970 54.840 -0.006 0.000 0.809 123 L CB 0.320 42.383 42.059 0.007 0.000 1.124 123 L HN 0.399 nan 8.230 nan 0.000 0.456 124 P HA 0.200 nan 4.420 nan 0.000 0.279 124 P C -0.836 176.464 177.300 0.000 0.000 1.252 124 P CA -0.362 62.735 63.100 -0.006 0.000 0.811 124 P CB 1.261 32.958 31.700 -0.005 0.000 1.035 128 c N 2.173 120.749 118.600 -0.041 0.000 2.700 128 c HA 0.783 5.353 4.570 -0.000 0.000 0.397 128 c C 1.485 175.516 174.090 -0.098 0.000 1.301 128 c CA 0.263 56.552 56.329 -0.067 0.000 2.219 128 c CB -0.288 42.186 42.510 -0.060 0.000 2.699 128 c HN 1.145 nan 8.230 nan 0.000 0.669 129 A N 2.270 124.995 122.820 -0.158 0.000 2.304 129 A HA 0.648 4.968 4.320 -0.000 0.000 0.301 129 A C 0.386 177.862 177.584 -0.181 0.000 1.132 129 A CA -0.227 51.707 52.037 -0.172 0.000 0.819 129 A CB 0.378 19.244 19.000 -0.224 0.000 1.094 129 A HN 1.057 nan 8.150 nan 0.000 0.492 133 G N 0.376 109.130 108.800 -0.076 0.000 2.268 133 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.240 133 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.240 133 G C 0.583 175.441 174.900 -0.070 0.000 1.010 133 G CA 0.695 45.755 45.100 -0.066 0.000 0.618 133 G HN 1.799 nan 8.290 nan 0.000 0.516 134 T N 1.620 116.122 114.554 -0.086 0.000 2.928 134 T HA 0.377 4.727 4.350 -0.000 0.000 0.305 134 T C 0.386 175.038 174.700 -0.080 0.000 1.035 134 T CA 0.660 62.711 62.100 -0.083 0.000 1.145 134 T CB 1.429 70.232 68.868 -0.108 0.000 0.963 134 T HN 0.535 nan 8.240 nan 0.000 0.545 135 Q N 1.803 121.571 119.800 -0.053 0.000 2.279 135 Q HA 0.398 4.737 4.340 -0.000 0.000 0.256 135 Q C -1.106 174.874 176.000 -0.033 0.000 0.937 135 Q CA -0.527 55.255 55.803 -0.035 0.000 0.933 135 Q CB 0.327 29.061 28.738 -0.006 0.000 1.189 135 Q HN 0.779 nan 8.270 nan 0.000 0.417 136 c N 3.120 121.700 118.600 -0.033 0.000 2.848 136 c HA 0.628 5.198 4.570 -0.000 0.000 0.317 136 c C -0.989 173.105 174.090 0.006 0.000 1.260 136 c CA -1.017 55.296 56.329 -0.028 0.000 1.656 136 c CB 1.248 43.719 42.510 -0.066 0.000 2.174 136 c HN 0.862 nan 8.230 nan 0.000 0.479 137 L N 2.321 123.558 121.223 0.022 0.000 2.305 137 L HA 0.719 5.059 4.340 -0.000 0.000 0.284 137 L C -0.809 176.079 176.870 0.031 0.000 1.013 137 L CA -0.006 54.861 54.840 0.045 0.000 0.819 137 L CB 0.366 42.474 42.059 0.081 0.000 1.227 137 L HN 0.585 nan 8.230 nan 0.000 0.417 138 I N 4.213 124.787 120.570 0.007 0.000 2.441 138 I HA 0.630 4.800 4.170 -0.000 0.000 0.295 138 I C -0.264 175.829 176.117 -0.040 0.000 0.994 138 I CA -0.372 60.936 61.300 0.013 0.000 1.144 138 I CB 1.934 39.957 38.000 0.038 0.000 1.314 138 I HN 0.740 nan 8.210 nan 0.000 0.445 139 S N 3.224 118.897 115.700 -0.045 0.000 2.564 139 S HA 0.998 5.468 4.470 -0.000 0.000 0.274 139 S C -0.538 173.951 174.600 -0.184 0.000 1.124 139 S CA -0.759 57.340 58.200 -0.169 0.000 0.869 139 S CB 2.444 65.508 63.200 -0.227 0.000 1.105 139 S HN 1.111 nan 8.310 nan 0.000 0.472 140 G N -0.086 108.516 108.800 -0.330 0.000 2.328 140 G HA2 0.419 4.379 3.960 -0.000 0.000 0.295 140 G HA3 0.419 4.379 3.960 -0.000 0.000 0.295 140 G C -1.473 173.208 174.900 -0.364 0.000 1.413 140 G CA -0.792 44.136 45.100 -0.287 0.000 0.817 140 G HN 0.638 nan 8.290 nan 0.000 0.546 141 W N 1.261 122.530 121.300 -0.051 0.000 3.067 141 W HA 0.400 5.060 4.660 -0.000 0.000 0.417 141 W C 1.018 177.586 176.519 0.082 0.000 1.029 141 W CA -0.208 57.080 57.345 -0.096 0.000 1.992 141 W CB 0.893 30.113 29.460 -0.400 0.000 1.122 141 W HN 0.799 nan 8.180 nan 0.000 0.681 142 G N 1.225 110.201 108.800 0.293 0.000 2.651 142 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.260 142 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.260 142 G C 0.022 175.014 174.900 0.155 0.000 1.216 142 G CA -0.400 44.898 45.100 0.331 0.000 0.913 142 G HN -0.004 nan 8.290 nan 0.000 0.535 143 N N -0.943 117.739 118.700 -0.029 0.000 2.356 143 N HA -0.005 4.734 4.740 -0.000 0.000 0.252 143 N C 1.475 176.867 175.510 -0.196 0.000 1.241 143 N CA 0.841 53.606 53.050 -0.475 0.000 0.861 143 N CB 0.867 39.056 38.487 -0.496 0.000 1.075 143 N HN 0.472 nan 8.380 nan 0.000 0.461 144 T N -0.612 113.823 114.554 -0.198 0.000 3.105 144 T HA 0.226 4.576 4.350 -0.000 0.000 0.253 144 T C 0.032 174.683 174.700 -0.081 0.000 1.047 144 T CA 0.064 62.105 62.100 -0.098 0.000 0.944 144 T CB -0.111 68.718 68.868 -0.066 0.000 1.016 144 T HN 0.400 nan 8.240 nan 0.000 0.544 145 K N 1.326 121.664 120.400 -0.103 0.000 2.324 145 K HA 0.447 4.767 4.320 -0.000 0.000 0.253 145 K C 0.705 177.276 176.600 -0.047 0.000 0.932 145 K CA -0.377 55.871 56.287 -0.065 0.000 0.799 145 K CB 1.998 34.461 32.500 -0.063 0.000 1.154 145 K HN 0.106 nan 8.250 nan 0.000 0.425 146 S N 0.103 115.788 115.700 -0.025 0.000 2.481 146 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 146 S C 1.161 175.759 174.600 -0.004 0.000 0.996 146 S CA 0.889 59.084 58.200 -0.009 0.000 0.942 146 S CB 0.039 63.238 63.200 -0.002 0.000 0.768 146 S HN 0.467 nan 8.310 nan 0.000 0.520 147 S N 0.220 115.915 115.700 -0.009 0.000 3.313 147 S HA 0.469 4.939 4.470 -0.000 0.000 0.247 147 S C 1.318 175.916 174.600 -0.003 0.000 1.058 147 S CA 0.027 58.227 58.200 -0.001 0.000 0.794 147 S CB -0.486 62.714 63.200 0.001 0.000 0.842 147 S HN 0.659 nan 8.310 nan 0.000 0.526 148 G N 1.199 109.992 108.800 -0.012 0.000 2.486 148 G HA2 0.447 4.407 3.960 -0.000 0.000 0.272 148 G HA3 0.447 4.407 3.960 -0.000 0.000 0.272 148 G C -0.789 174.094 174.900 -0.029 0.000 1.426 148 G CA 0.156 45.250 45.100 -0.011 0.000 1.058 148 G HN 0.318 nan 8.290 nan 0.000 0.531 149 T N -0.448 114.090 114.554 -0.028 0.000 2.879 149 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 149 T C -0.848 173.808 174.700 -0.073 0.000 0.993 149 T CA -0.207 61.857 62.100 -0.060 0.000 0.975 149 T CB 1.468 70.372 68.868 0.060 0.000 0.981 149 T HN 0.595 nan 8.240 nan 0.000 0.439 150 S N 2.982 118.549 115.700 -0.222 0.000 2.461 150 S HA 0.418 4.888 4.470 -0.000 0.000 0.245 150 S C -1.737 172.729 174.600 -0.222 0.000 1.039 150 S CA -0.588 57.542 58.200 -0.116 0.000 1.077 150 S CB 0.179 63.342 63.200 -0.061 0.000 1.171 150 S HN 0.558 nan 8.310 nan 0.000 0.433 151 Y N 4.925 125.261 120.300 0.060 0.000 2.326 151 Y HA 0.469 5.019 4.550 -0.000 0.000 0.337 151 Y C -1.448 174.499 175.900 0.078 0.000 1.023 151 Y CA -1.470 56.678 58.100 0.080 0.000 1.143 151 Y CB 0.838 39.355 38.460 0.094 0.000 1.183 151 Y HN 0.465 nan 8.280 nan 0.000 0.485 152 P HA 0.131 nan 4.420 nan 0.000 0.276 152 P C -0.519 176.910 177.300 0.214 0.000 1.244 152 P CA -0.258 62.941 63.100 0.165 0.000 0.801 152 P CB 1.739 33.512 31.700 0.122 0.000 1.006 153 D N -0.601 119.902 120.400 0.171 0.000 2.388 153 D HA 0.052 4.692 4.640 -0.000 0.000 0.208 153 D C 0.718 177.166 176.300 0.246 0.000 1.035 153 D CA 0.607 54.694 54.000 0.146 0.000 0.875 153 D CB 0.517 41.367 40.800 0.083 0.000 0.984 153 D HN 0.254 nan 8.370 nan 0.000 0.508 154 V N -0.378 119.692 119.914 0.260 0.000 2.850 154 V HA 0.436 4.556 4.120 -0.000 0.000 0.315 154 V C 0.040 176.229 176.094 0.157 0.000 1.064 154 V CA -1.263 61.200 62.300 0.271 0.000 0.979 154 V CB 1.983 33.881 31.823 0.125 0.000 1.039 154 V HN -0.161 nan 8.190 nan 0.000 0.452 155 L N 3.573 124.764 121.223 -0.052 0.000 2.513 155 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 155 L C 0.257 176.891 176.870 -0.393 0.000 1.187 155 L CA 0.773 55.228 54.840 -0.640 0.000 0.895 155 L CB -0.212 41.445 42.059 -0.670 0.000 1.147 155 L HN 0.734 nan 8.230 nan 0.000 0.483 156 K N 4.109 124.251 120.400 -0.430 0.000 2.156 156 K HA 0.488 4.808 4.320 -0.000 0.000 0.254 156 K C -0.923 175.434 176.600 -0.405 0.000 0.950 156 K CA -0.400 55.692 56.287 -0.326 0.000 0.849 156 K CB 1.624 33.995 32.500 -0.215 0.000 1.100 156 K HN 0.605 nan 8.250 nan 0.000 0.434 157 c N 1.849 120.103 118.600 -0.576 0.000 2.667 157 c HA 0.721 5.291 4.570 -0.000 0.000 0.323 157 c C -0.904 172.766 174.090 -0.700 0.000 1.214 157 c CA -0.776 55.139 56.329 -0.691 0.000 1.721 157 c CB 1.266 43.221 42.510 -0.924 0.000 2.275 157 c HN 0.758 nan 8.230 nan 0.000 0.491 158 L N 2.776 123.804 121.223 -0.326 0.000 2.526 158 L HA 0.507 4.847 4.340 -0.000 0.000 0.263 158 L C -1.216 175.700 176.870 0.076 0.000 0.943 158 L CA -0.165 54.634 54.840 -0.068 0.000 0.859 158 L CB 1.275 43.331 42.059 -0.006 0.000 1.313 158 L HN 0.478 nan 8.230 nan 0.000 0.406 159 K N 3.673 124.190 120.400 0.196 0.000 2.201 159 K HA 0.884 5.203 4.320 -0.000 0.000 0.278 159 K C -0.856 175.877 176.600 0.221 0.000 1.027 159 K CA -0.272 56.126 56.287 0.184 0.000 0.909 159 K CB 1.727 34.346 32.500 0.199 0.000 1.062 159 K HN 0.762 nan 8.250 nan 0.000 0.465 160 A N 4.627 127.511 122.820 0.107 0.000 2.574 160 A HA 0.631 4.951 4.320 -0.000 0.000 0.297 160 A C -2.793 174.726 177.584 -0.109 0.000 1.062 160 A CA -1.329 50.709 52.037 0.002 0.000 0.686 160 A CB 2.005 21.008 19.000 0.006 0.000 1.285 160 A HN 0.403 nan 8.150 nan 0.000 0.403 161 P HA 0.537 nan 4.420 nan 0.000 0.290 161 P C -0.661 176.550 177.300 -0.148 0.000 1.275 161 P CA -0.374 62.625 63.100 -0.167 0.000 0.841 161 P CB 1.154 32.748 31.700 -0.177 0.000 1.042 162 I N 2.531 123.032 120.570 -0.115 0.000 2.529 162 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 162 I C 0.867 176.949 176.117 -0.058 0.000 1.082 162 I CA -0.285 60.967 61.300 -0.080 0.000 1.406 162 I CB 0.225 38.107 38.000 -0.198 0.000 1.405 162 I HN 0.117 nan 8.210 nan 0.000 0.548 163 L N 4.986 126.209 121.223 0.001 0.000 2.387 163 L HA 0.377 4.717 4.340 -0.000 0.000 0.266 163 L C 0.577 177.452 176.870 0.009 0.000 1.059 163 L CA -0.730 54.105 54.840 -0.008 0.000 0.801 163 L CB 1.318 43.378 42.059 0.001 0.000 1.223 163 L HN 0.636 nan 8.230 nan 0.000 0.456 164 S N -1.211 114.489 115.700 -0.000 0.000 2.576 164 S HA 0.048 4.518 4.470 -0.000 0.000 0.276 164 S C 0.416 175.032 174.600 0.026 0.000 1.339 164 S CA -0.717 57.486 58.200 0.005 0.000 1.039 164 S CB 1.110 64.310 63.200 -0.001 0.000 0.902 164 S HN 0.562 nan 8.310 nan 0.000 0.516 165 D N 1.849 122.269 120.400 0.033 0.000 2.149 165 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 165 D C 2.294 178.617 176.300 0.039 0.000 0.990 165 D CA 1.896 55.925 54.000 0.048 0.000 0.839 165 D CB -0.625 40.204 40.800 0.047 0.000 0.948 165 D HN 0.747 nan 8.370 nan 0.000 0.460 166 S N 0.321 116.037 115.700 0.027 0.000 2.356 166 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 166 S C 2.132 176.744 174.600 0.021 0.000 1.032 166 S CA 1.740 59.954 58.200 0.023 0.000 1.005 166 S CB -0.692 62.517 63.200 0.015 0.000 0.867 166 S HN 0.307 nan 8.310 nan 0.000 0.449 167 S N 0.613 116.323 115.700 0.017 0.000 2.423 167 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 167 S C 2.095 176.706 174.600 0.017 0.000 1.014 167 S CA 0.721 58.930 58.200 0.014 0.000 0.965 167 S CB -1.301 61.904 63.200 0.008 0.000 0.785 167 S HN 0.691 nan 8.310 nan 0.000 0.495 168 c N 2.233 120.848 118.600 0.026 0.000 2.473 168 c HA 0.047 4.617 4.570 -0.000 0.000 0.279 168 c C 2.751 176.862 174.090 0.035 0.000 1.250 168 c CA 1.215 57.561 56.329 0.028 0.000 1.713 168 c CB -1.151 41.388 42.510 0.049 0.000 2.066 168 c HN 0.639 nan 8.230 nan 0.000 0.474 169 K N 0.309 120.737 120.400 0.047 0.000 2.097 169 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 169 K C 2.382 179.006 176.600 0.040 0.000 1.049 169 K CA 1.592 57.913 56.287 0.056 0.000 0.933 169 K CB -0.436 32.097 32.500 0.055 0.000 0.717 169 K HN 0.530 nan 8.250 nan 0.000 0.442 170 S N 0.465 116.181 115.700 0.026 0.000 2.382 170 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 170 S C 1.953 176.558 174.600 0.009 0.000 1.027 170 S CA 1.186 59.395 58.200 0.016 0.000 0.991 170 S CB -0.052 63.156 63.200 0.012 0.000 0.823 170 S HN 0.391 nan 8.310 nan 0.000 0.469 171 A N 0.163 122.990 122.820 0.011 0.000 1.975 171 A HA 0.289 4.609 4.320 -0.000 0.000 0.215 171 A C 1.397 178.984 177.584 0.005 0.000 1.170 171 A CA 0.589 52.629 52.037 0.005 0.000 0.656 171 A CB -0.554 18.449 19.000 0.004 0.000 0.821 171 A HN 0.473 nan 8.150 nan 0.000 0.449 172 S N -0.106 115.612 115.700 0.028 0.000 2.549 172 S HA 0.273 4.743 4.470 -0.000 0.000 0.279 172 S C 1.113 175.709 174.600 -0.007 0.000 1.321 172 S CA 0.059 58.300 58.200 0.067 0.000 1.054 172 S CB 0.835 64.141 63.200 0.177 0.000 0.899 172 S HN 0.377 nan 8.310 nan 0.000 0.497 173 S N 3.746 119.360 115.700 -0.143 0.000 2.470 173 S HA 0.191 4.661 4.470 -0.000 0.000 0.225 173 S C 0.026 174.339 174.600 -0.479 0.000 1.006 173 S CA 0.461 58.420 58.200 -0.401 0.000 0.934 173 S CB -0.167 62.610 63.200 -0.706 0.000 0.778 173 S HN 0.681 nan 8.310 nan 0.000 0.517 174 F N 0.738 120.743 119.950 0.092 0.000 2.509 174 F HA 0.466 4.993 4.527 -0.000 0.000 0.334 174 F C 0.405 176.262 175.800 0.095 0.000 1.060 174 F CA -1.487 56.535 58.000 0.037 0.000 0.997 174 F CB 0.478 39.411 39.000 -0.111 0.000 1.271 174 F HN -0.125 nan 8.300 nan 0.000 0.488 175 I N 3.479 124.211 120.570 0.270 0.000 2.533 175 I HA 0.036 4.206 4.170 -0.000 0.000 0.284 175 I C -0.046 176.218 176.117 0.244 0.000 1.109 175 I CA 0.044 61.458 61.300 0.190 0.000 1.412 175 I CB 0.007 38.078 38.000 0.120 0.000 1.396 175 I HN 0.234 nan 8.210 nan 0.000 0.543 176 I N 6.489 127.194 120.570 0.225 0.000 2.312 176 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 176 I C 0.993 177.214 176.117 0.173 0.000 1.008 176 I CA -0.291 61.155 61.300 0.244 0.000 1.226 176 I CB 1.076 39.188 38.000 0.187 0.000 1.371 176 I HN 0.584 nan 8.210 nan 0.000 0.468 177 T N 1.733 116.395 114.554 0.180 0.000 2.824 177 T HA 0.171 4.521 4.350 -0.000 0.000 0.277 177 T C 1.286 176.061 174.700 0.125 0.000 0.975 177 T CA -0.229 61.950 62.100 0.131 0.000 0.966 177 T CB 0.986 69.927 68.868 0.123 0.000 1.054 177 T HN 0.602 nan 8.240 nan 0.000 0.533 178 S N 0.118 115.873 115.700 0.092 0.000 2.547 178 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 178 S C 0.961 175.620 174.600 0.097 0.000 0.980 178 S CA 0.050 58.298 58.200 0.080 0.000 0.941 178 S CB -0.597 62.628 63.200 0.043 0.000 0.763 178 S HN 0.709 nan 8.310 nan 0.000 0.532 179 N N 0.875 119.652 118.700 0.127 0.000 2.251 179 N HA 0.383 5.123 4.740 -0.000 0.000 0.217 179 N C -0.393 175.267 175.510 0.251 0.000 1.124 179 N CA 0.221 53.379 53.050 0.180 0.000 0.843 179 N CB 0.318 38.928 38.487 0.204 0.000 1.024 179 N HN 0.534 nan 8.380 nan 0.000 0.501 180 M N 0.191 119.923 119.600 0.219 0.000 2.658 180 M HA 0.524 5.004 4.480 -0.000 0.000 0.295 180 M C -1.335 175.103 176.300 0.229 0.000 1.248 180 M CA -1.060 54.343 55.300 0.171 0.000 0.843 180 M CB 2.627 35.317 32.600 0.150 0.000 1.749 180 M HN -0.043 nan 8.290 nan 0.000 0.464 181 F N -1.197 118.807 119.950 0.089 0.000 2.665 181 F HA 0.761 5.288 4.527 -0.000 0.000 0.308 181 F C -1.732 174.111 175.800 0.072 0.000 1.112 181 F CA -1.341 56.696 58.000 0.061 0.000 0.972 181 F CB 0.608 39.638 39.000 0.050 0.000 1.295 181 F HN 0.543 nan 8.300 nan 0.000 0.440 182 c N 2.363 121.109 118.600 0.242 0.000 2.364 182 c HA 0.951 5.521 4.570 -0.000 0.000 0.356 182 c C 0.144 174.393 174.090 0.264 0.000 1.201 182 c CA 0.015 56.426 56.329 0.137 0.000 2.227 182 c CB 0.653 43.186 42.510 0.039 0.000 2.387 182 c HN 1.107 nan 8.230 nan 0.000 0.546 183 A N 2.011 124.953 122.820 0.204 0.000 2.476 183 A HA 0.634 4.954 4.320 -0.000 0.000 0.280 183 A C -1.455 176.155 177.584 0.042 0.000 1.081 183 A CA -0.398 51.686 52.037 0.077 0.000 0.753 183 A CB 0.258 19.213 19.000 -0.075 0.000 1.248 183 A HN 0.756 nan 8.150 nan 0.000 0.424 184 Y N 2.507 122.827 120.300 0.034 0.000 2.336 184 Y HA 0.325 4.874 4.550 -0.000 0.000 0.335 184 Y C 1.332 177.243 175.900 0.019 0.000 1.046 184 Y CA -0.516 57.599 58.100 0.024 0.000 1.198 184 Y CB 0.968 39.441 38.460 0.022 0.000 1.182 184 Y HN 0.628 nan 8.280 nan 0.000 0.502 185 L N 2.052 123.344 121.223 0.116 0.000 2.275 185 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 185 L C 1.866 178.786 176.870 0.084 0.000 1.119 185 L CA 0.864 55.749 54.840 0.075 0.000 0.790 185 L CB -0.142 41.943 42.059 0.044 0.000 0.919 185 L HN 0.706 nan 8.230 nan 0.000 0.443 186 E N 0.913 121.183 120.200 0.116 0.000 2.502 186 E HA 0.077 4.426 4.350 -0.000 0.000 0.194 186 E C 0.801 177.439 176.600 0.064 0.000 1.062 186 E CA 0.594 57.042 56.400 0.079 0.000 0.867 186 E CB -0.223 29.521 29.700 0.074 0.000 0.888 186 E HN 0.260 nan 8.360 nan 0.000 0.510 187 G N 2.308 111.160 108.800 0.088 0.000 3.341 187 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.374 187 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.374 187 G C -0.601 174.314 174.900 0.024 0.000 0.885 187 G CA 0.139 45.275 45.100 0.060 0.000 0.740 187 G HN 0.247 nan 8.290 nan 0.000 0.390 188 K N 0.513 120.900 120.400 -0.022 0.000 7.323 188 K HA -0.026 4.294 4.320 -0.000 0.000 0.689 188 K C -0.286 176.395 176.600 0.136 0.000 2.565 188 K CA 1.526 57.818 56.287 0.007 0.000 1.883 188 K CB -0.117 32.288 32.500 -0.159 0.000 1.982 188 K HN 1.168 nan 8.250 nan 0.000 0.295 189 D N -0.484 119.980 120.400 0.106 0.000 2.808 189 D HA 0.558 5.198 4.640 -0.000 0.000 0.294 189 D C -1.484 174.869 176.300 0.089 0.000 1.278 189 D CA 0.254 54.326 54.000 0.120 0.000 0.756 189 D CB 1.065 41.916 40.800 0.084 0.000 1.271 189 D HN 0.491 nan 8.370 nan 0.000 0.425 190 A N -0.180 122.699 122.820 0.097 0.000 2.240 190 A HA 0.795 5.114 4.320 -0.000 0.000 0.292 190 A C 0.043 177.658 177.584 0.051 0.000 1.121 190 A CA -0.009 52.077 52.037 0.082 0.000 0.851 190 A CB 0.740 19.800 19.000 0.099 0.000 1.167 190 A HN 0.734 nan 8.150 nan 0.000 0.503 191 c N -2.016 116.625 118.600 0.068 0.000 3.276 191 c HA 0.451 5.021 4.570 -0.000 0.000 0.370 191 c C -0.858 173.311 174.090 0.133 0.000 1.624 191 c CA -0.530 55.842 56.329 0.073 0.000 1.179 191 c CB 1.076 43.610 42.510 0.040 0.000 1.909 191 c HN 0.951 nan 8.230 nan 0.000 0.434 192 Q N 0.576 120.470 119.800 0.156 0.000 2.262 192 Q HA 0.351 4.691 4.340 -0.000 0.000 0.298 192 Q C 0.985 177.193 176.000 0.347 0.000 1.083 192 Q CA 1.946 57.893 55.803 0.240 0.000 0.962 192 Q CB 0.261 29.153 28.738 0.257 0.000 1.104 192 Q HN 1.776 nan 8.270 nan 0.000 0.376 193 G N 4.613 113.609 108.800 0.327 0.000 2.213 193 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.226 193 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.226 193 G C 0.415 175.548 174.900 0.387 0.000 0.992 193 G CA 0.229 45.562 45.100 0.388 0.000 0.632 193 G HN 0.640 nan 8.290 nan 0.000 0.511 194 D N 0.967 121.534 120.400 0.278 0.000 2.346 194 D HA 0.209 4.849 4.640 -0.000 0.000 0.206 194 D C 1.401 177.812 176.300 0.186 0.000 1.001 194 D CA 0.686 54.818 54.000 0.220 0.000 0.871 194 D CB 0.107 40.999 40.800 0.153 0.000 0.943 194 D HN 0.343 nan 8.370 nan 0.000 0.518 195 S N -0.332 115.484 115.700 0.193 0.000 2.599 195 S HA 0.244 4.714 4.470 -0.000 0.000 0.303 195 S C 1.582 176.225 174.600 0.072 0.000 1.267 195 S CA 0.957 59.264 58.200 0.180 0.000 1.055 195 S CB 0.682 64.059 63.200 0.297 0.000 0.790 195 S HN 0.490 nan 8.310 nan 0.000 0.500 196 G N 2.137 110.973 108.800 0.060 0.000 2.234 196 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 196 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 196 G C 0.447 175.398 174.900 0.086 0.000 0.987 196 G CA 0.040 45.156 45.100 0.026 0.000 0.625 196 G HN 1.153 nan 8.290 nan 0.000 0.532 197 G N 0.844 109.717 108.800 0.122 0.000 2.634 197 G HA2 0.564 4.524 3.960 -0.000 0.000 0.255 197 G HA3 0.564 4.524 3.960 -0.000 0.000 0.255 197 G C -1.677 173.319 174.900 0.160 0.000 1.205 197 G CA -0.131 45.053 45.100 0.140 0.000 0.884 197 G HN 0.374 nan 8.290 nan 0.000 0.549 198 P HA 0.320 nan 4.420 nan 0.000 0.281 198 P C -0.862 176.522 177.300 0.139 0.000 1.249 198 P CA -0.388 62.813 63.100 0.169 0.000 0.810 198 P CB 1.880 33.736 31.700 0.259 0.000 1.008 199 V N 3.184 123.157 119.914 0.097 0.000 2.398 199 V HA 0.171 4.291 4.120 -0.000 0.000 0.282 199 V C 0.067 176.172 176.094 0.019 0.000 1.014 199 V CA -0.608 61.712 62.300 0.033 0.000 0.838 199 V CB 1.812 33.628 31.823 -0.012 0.000 1.018 199 V HN 0.267 nan 8.190 nan 0.000 0.432 200 V N 3.961 123.879 119.914 0.006 0.000 2.398 200 V HA 0.519 4.639 4.120 -0.000 0.000 0.286 200 V C -0.166 175.910 176.094 -0.029 0.000 1.026 200 V CA -0.350 61.926 62.300 -0.040 0.000 0.868 200 V CB 1.646 33.424 31.823 -0.075 0.000 0.982 200 V HN 0.957 nan 8.190 nan 0.000 0.443 201 c N 2.498 121.067 118.600 -0.052 0.000 2.431 201 c HA 0.579 5.149 4.570 -0.000 0.000 0.321 201 c C 0.816 174.877 174.090 -0.049 0.000 1.202 201 c CA -0.868 55.430 56.329 -0.052 0.000 1.398 201 c CB 0.513 42.973 42.510 -0.083 0.000 2.047 201 c HN 1.009 nan 8.230 nan 0.000 0.465 202 S N 1.093 116.773 115.700 -0.032 0.000 3.682 202 S HA -0.106 4.364 4.470 -0.000 0.000 0.354 202 S C 1.219 175.801 174.600 -0.029 0.000 1.034 202 S CA 1.599 59.782 58.200 -0.027 0.000 1.084 202 S CB -1.568 61.611 63.200 -0.035 0.000 0.903 202 S HN 2.589 nan 8.310 nan 0.000 0.470 203 G N -0.678 108.105 108.800 -0.029 0.000 2.155 203 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 203 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 203 G C 0.022 174.877 174.900 -0.075 0.000 0.983 203 G CA 1.007 46.083 45.100 -0.040 0.000 0.676 203 G HN 0.591 nan 8.290 nan 0.000 0.528 210 Q N 2.461 122.278 119.800 0.029 0.000 2.392 210 Q HA 0.522 4.862 4.340 -0.000 0.000 0.219 210 Q C 0.573 176.726 176.000 0.255 0.000 0.895 210 Q CA 0.807 56.648 55.803 0.063 0.000 0.929 210 Q CB 1.908 30.604 28.738 -0.070 0.000 1.077 210 Q HN 0.778 nan 8.270 nan 0.000 0.532 211 G N 0.163 109.132 108.800 0.281 0.000 2.695 211 G HA2 0.680 4.640 3.960 -0.000 0.000 0.290 211 G HA3 0.680 4.640 3.960 -0.000 0.000 0.290 211 G C -1.366 173.682 174.900 0.246 0.000 1.410 211 G CA -0.574 44.758 45.100 0.386 0.000 0.844 211 G HN 0.012 nan 8.290 nan 0.000 0.478 212 I N 0.611 121.328 120.570 0.244 0.000 2.498 212 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 212 I C -0.083 176.182 176.117 0.247 0.000 1.032 212 I CA -1.099 60.327 61.300 0.209 0.000 1.073 212 I CB 2.401 40.484 38.000 0.138 0.000 1.251 212 I HN 0.132 nan 8.210 nan 0.000 0.426 213 V N 5.151 125.213 119.914 0.247 0.000 2.434 213 V HA -0.033 4.087 4.120 -0.000 0.000 0.281 213 V C 0.877 177.003 176.094 0.053 0.000 1.005 213 V CA 0.732 63.090 62.300 0.097 0.000 1.089 213 V CB 0.608 32.520 31.823 0.149 0.000 0.978 213 V HN 0.976 nan 8.190 nan 0.000 0.474 214 S N 5.486 121.112 115.700 -0.123 0.000 2.942 214 S HA 0.345 4.815 4.470 -0.000 0.000 0.220 214 S C 0.056 174.721 174.600 0.109 0.000 0.945 214 S CA 0.008 58.298 58.200 0.150 0.000 0.851 214 S CB 0.508 63.801 63.200 0.154 0.000 0.820 214 S HN 0.865 nan 8.310 nan 0.000 0.624 215 W N -0.152 120.942 121.300 -0.344 0.000 2.959 215 W HA 0.660 5.320 4.660 -0.000 0.000 0.358 215 W C -0.631 175.684 176.519 -0.339 0.000 1.228 215 W CA -0.667 56.423 57.345 -0.426 0.000 1.183 215 W CB 0.425 29.392 29.460 -0.821 0.000 1.467 215 W HN 0.539 nan 8.180 nan 0.000 0.578 216 G N 0.286 109.135 108.800 0.082 0.000 2.601 216 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 216 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 216 G C -1.700 173.327 174.900 0.211 0.000 1.456 216 G CA -0.859 44.250 45.100 0.015 0.000 0.804 216 G HN 0.487 nan 8.290 nan 0.000 0.499 220 c N 0.965 119.586 118.600 0.034 0.000 2.955 220 c HA 0.758 5.328 4.570 -0.000 0.000 0.229 220 c C -0.357 173.748 174.090 0.025 0.000 1.842 220 c CA -0.568 55.777 56.329 0.026 0.000 1.539 220 c CB -1.046 41.477 42.510 0.022 0.000 2.869 220 c HN 0.564 nan 8.230 nan 0.000 0.503 221 Q N 0.418 120.238 119.800 0.032 0.000 2.849 221 Q HA 0.176 4.515 4.340 -0.000 0.000 0.267 221 Q C -1.100 174.919 176.000 0.032 0.000 0.957 221 Q CA -0.403 55.417 55.803 0.028 0.000 0.856 221 Q CB 1.220 29.974 28.738 0.027 0.000 1.740 221 Q HN 0.517 nan 8.270 nan 0.000 0.441 222 K N 1.731 122.147 120.400 0.027 0.000 2.448 222 K HA 0.063 4.383 4.320 -0.000 0.000 0.278 222 K C 0.149 176.765 176.600 0.026 0.000 1.009 222 K CA 0.446 56.751 56.287 0.030 0.000 0.995 222 K CB 0.278 32.791 32.500 0.022 0.000 0.917 222 K HN 0.616 nan 8.250 nan 0.000 0.481 223 N N 1.584 120.302 118.700 0.031 0.000 2.863 223 N HA -0.153 4.587 4.740 -0.000 0.000 0.245 223 N C -1.251 174.269 175.510 0.016 0.000 1.001 223 N CA 1.101 54.164 53.050 0.022 0.000 0.901 223 N CB -0.438 38.057 38.487 0.013 0.000 1.124 223 N HN 0.569 nan 8.380 nan 0.000 0.582 224 K N 0.646 121.058 120.400 0.020 0.000 2.579 224 K HA 0.371 4.691 4.320 -0.000 0.000 0.225 224 K C -2.189 174.413 176.600 0.003 0.000 0.992 224 K CA -1.181 55.112 56.287 0.011 0.000 1.018 224 K CB 2.409 34.922 32.500 0.020 0.000 1.249 224 K HN 0.120 nan 8.250 nan 0.000 0.489 225 P HA 0.170 nan 4.420 nan 0.000 0.277 225 P C 0.230 177.475 177.300 -0.091 0.000 1.271 225 P CA -0.342 62.749 63.100 -0.015 0.000 0.795 225 P CB 0.882 32.576 31.700 -0.009 0.000 1.101 226 G N -0.698 108.073 108.800 -0.047 0.000 2.444 226 G HA2 0.458 4.418 3.960 -0.000 0.000 0.268 226 G HA3 0.458 4.418 3.960 -0.000 0.000 0.268 226 G C -0.695 173.946 174.900 -0.433 0.000 1.203 226 G CA -0.424 44.531 45.100 -0.242 0.000 0.835 226 G HN 0.320 nan 8.290 nan 0.000 0.543 227 V N 1.987 121.332 119.914 -0.948 0.000 2.435 227 V HA 0.475 4.595 4.120 -0.000 0.000 0.290 227 V C -0.884 174.525 176.094 -1.141 0.000 1.030 227 V CA -0.554 61.130 62.300 -1.026 0.000 0.881 227 V CB 0.773 31.538 31.823 -1.764 0.000 0.983 227 V HN 0.664 nan 8.190 nan 0.000 0.445 228 Y N 0.778 120.624 120.300 -0.757 0.000 2.536 228 Y HA 0.483 5.033 4.550 -0.000 0.000 0.347 228 Y C 0.771 176.364 175.900 -0.512 0.000 1.000 228 Y CA -0.959 56.721 58.100 -0.700 0.000 1.051 228 Y CB 1.878 39.705 38.460 -1.055 0.000 1.259 228 Y HN 0.494 nan 8.280 nan 0.000 0.468 229 T N 2.341 116.875 114.554 -0.032 0.000 2.834 229 T HA 0.070 4.420 4.350 -0.000 0.000 0.298 229 T C -0.064 174.799 174.700 0.273 0.000 0.966 229 T CA -0.542 61.634 62.100 0.127 0.000 1.141 229 T CB 0.156 69.092 68.868 0.113 0.000 0.905 229 T HN 0.374 nan 8.240 nan 0.000 0.535 230 K N 4.160 124.812 120.400 0.420 0.000 2.171 230 K HA 0.195 4.515 4.320 -0.000 0.000 0.274 230 K C 1.016 177.901 176.600 0.476 0.000 1.110 230 K CA -0.341 56.269 56.287 0.538 0.000 0.952 230 K CB -0.058 32.711 32.500 0.448 0.000 1.309 230 K HN 0.380 nan 8.250 nan 0.000 0.414 231 V N 3.496 123.660 119.914 0.418 0.000 2.469 231 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 231 V C 2.330 178.608 176.094 0.307 0.000 1.064 231 V CA 1.914 64.446 62.300 0.387 0.000 1.066 231 V CB -1.097 30.875 31.823 0.249 0.000 0.667 231 V HN 1.010 nan 8.190 nan 0.000 0.461 232 c N 0.257 118.968 118.600 0.185 0.000 2.422 232 c HA -0.057 4.512 4.570 -0.000 0.000 0.286 232 c C 2.059 176.182 174.090 0.055 0.000 1.412 232 c CA 0.554 56.940 56.329 0.095 0.000 1.786 232 c CB -1.648 40.884 42.510 0.036 0.000 1.835 232 c HN 0.584 nan 8.230 nan 0.000 0.533 233 N N -0.355 118.351 118.700 0.010 0.000 2.398 233 N HA 0.113 4.853 4.740 -0.000 0.000 0.188 233 N C 0.419 175.693 175.510 -0.394 0.000 1.122 233 N CA 0.680 53.592 53.050 -0.229 0.000 0.866 233 N CB -0.225 38.018 38.487 -0.407 0.000 0.970 233 N HN 0.762 nan 8.380 nan 0.000 0.462 234 Y N -1.391 119.008 120.300 0.165 0.000 2.527 234 Y HA 0.251 4.801 4.550 -0.000 0.000 0.247 234 Y C 1.803 177.858 175.900 0.258 0.000 1.138 234 Y CA -0.252 58.011 58.100 0.270 0.000 1.228 234 Y CB 0.246 38.914 38.460 0.347 0.000 1.252 234 Y HN -0.219 nan 8.280 nan 0.000 0.531 235 V N -0.492 119.572 119.914 0.250 0.000 2.324 235 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 235 V C 2.454 178.614 176.094 0.110 0.000 1.060 235 V CA 2.481 64.870 62.300 0.147 0.000 1.042 235 V CB -0.636 31.236 31.823 0.082 0.000 0.650 235 V HN 0.472 nan 8.190 nan 0.000 0.450 236 S N -1.578 114.199 115.700 0.128 0.000 2.355 236 S HA -0.251 4.219 4.470 -0.000 0.000 0.222 236 S C 1.626 176.307 174.600 0.134 0.000 1.031 236 S CA 1.849 60.109 58.200 0.100 0.000 0.993 236 S CB -0.433 62.825 63.200 0.096 0.000 0.859 236 S HN 0.755 nan 8.310 nan 0.000 0.453 237 W N 1.968 123.307 121.300 0.064 0.000 2.381 237 W HA 0.003 4.663 4.660 -0.000 0.000 0.301 237 W C 1.712 178.234 176.519 0.006 0.000 1.205 237 W CA 1.225 58.605 57.345 0.058 0.000 1.285 237 W CB -0.608 28.949 29.460 0.163 0.000 1.133 237 W HN 0.286 nan 8.180 nan 0.000 0.521 238 I N 0.979 121.476 120.570 -0.121 0.000 2.127 238 I HA -0.379 3.791 4.170 -0.000 0.000 0.241 238 I C 2.499 178.347 176.117 -0.449 0.000 1.075 238 I CA 1.908 62.947 61.300 -0.435 0.000 1.334 238 I CB -0.675 37.251 38.000 -0.123 0.000 1.040 238 I HN -0.043 nan 8.210 nan 0.000 0.405 239 K N 0.362 120.616 120.400 -0.244 0.000 2.032 239 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 239 K C 2.177 178.622 176.600 -0.259 0.000 1.048 239 K CA 1.550 57.701 56.287 -0.226 0.000 0.927 239 K CB -0.247 32.184 32.500 -0.116 0.000 0.712 239 K HN 0.408 nan 8.250 nan 0.000 0.441 240 Q N -0.029 119.642 119.800 -0.216 0.000 2.084 240 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 240 Q C 2.158 177.993 176.000 -0.275 0.000 0.978 240 Q CA 1.846 57.539 55.803 -0.184 0.000 0.844 240 Q CB -0.166 28.514 28.738 -0.098 0.000 0.898 240 Q HN 0.328 nan 8.270 nan 0.000 0.426 241 T N 1.935 116.213 114.554 -0.460 0.000 2.708 241 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 241 T C 1.967 176.319 174.700 -0.580 0.000 1.037 241 T CA 1.546 63.324 62.100 -0.538 0.000 1.146 241 T CB -0.337 67.990 68.868 -0.902 0.000 0.865 241 T HN 0.474 nan 8.240 nan 0.000 0.435 242 I N 0.156 120.227 120.570 -0.832 0.000 2.493 242 I HA 0.093 4.263 4.170 -0.000 0.000 0.254 242 I C 2.616 178.481 176.117 -0.420 0.000 1.160 242 I CA 1.130 61.792 61.300 -1.064 0.000 1.445 242 I CB -0.602 36.573 38.000 -1.375 0.000 1.086 242 I HN 0.108 nan 8.210 nan 0.000 0.433 243 A N 1.042 123.682 122.820 -0.300 0.000 2.014 243 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 243 A C 2.233 179.770 177.584 -0.078 0.000 1.163 243 A CA 1.645 53.595 52.037 -0.145 0.000 0.652 243 A CB -0.496 18.429 19.000 -0.125 0.000 0.808 243 A HN 0.513 nan 8.150 nan 0.000 0.449 244 S N -0.007 115.638 115.700 -0.092 0.000 2.557 244 S HA 0.202 4.672 4.470 -0.000 0.000 0.223 244 S C 0.351 174.966 174.600 0.025 0.000 0.969 244 S CA -0.537 57.646 58.200 -0.030 0.000 0.927 244 S CB -0.068 63.109 63.200 -0.038 0.000 0.806 244 S HN 0.566 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.747 118.700 0.079 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.178 53.050 0.214 0.000 0.885 245 N CB 0.000 38.688 38.487 0.336 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667