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 1tgc_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.104 176.117 -0.022 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 17 V N 3.855 123.768 119.914 -0.001 0.000 2.432 17 V HA 0.689 4.809 4.120 0.001 0.000 0.275 17 V C 1.139 177.249 176.094 0.026 0.000 1.043 17 V CA 0.271 62.574 62.300 0.005 0.000 0.925 17 V CB 1.102 32.932 31.823 0.011 0.000 0.985 17 V HN 1.128 nan 8.190 nan 0.000 0.466 18 G N 3.389 112.202 108.800 0.022 0.000 2.326 18 G HA2 0.002 3.962 3.960 0.001 0.000 0.286 18 G HA3 0.002 3.962 3.960 0.001 0.000 0.286 18 G C 0.301 175.239 174.900 0.063 0.000 1.096 18 G CA 0.267 45.390 45.100 0.038 0.000 1.003 18 G HN 1.356 nan 8.290 nan 0.000 0.503 19 G N -0.502 108.326 108.800 0.047 0.000 3.340 19 G HA2 1.020 4.981 3.960 0.001 0.000 0.176 19 G HA3 1.020 4.981 3.960 0.001 0.000 0.176 19 G C -0.452 174.536 174.900 0.146 0.000 1.103 19 G CA 0.024 45.160 45.100 0.059 0.000 0.779 19 G HN 1.708 nan 8.290 nan 0.000 0.673 20 Y N -2.651 117.643 120.300 -0.011 0.000 2.741 20 Y HA 0.630 5.181 4.550 0.001 0.000 0.339 20 Y C -0.682 175.199 175.900 -0.032 0.000 1.226 20 Y CA -1.228 56.862 58.100 -0.017 0.000 1.072 20 Y CB 0.565 39.017 38.460 -0.013 0.000 1.331 20 Y HN 0.427 nan 8.280 nan 0.000 0.453 21 T N 1.669 116.281 114.554 0.097 0.000 2.752 21 T HA 0.112 4.463 4.350 0.001 0.000 0.295 21 T C 0.884 175.626 174.700 0.071 0.000 0.923 21 T CA -0.164 61.942 62.100 0.011 0.000 1.112 21 T CB 0.341 69.240 68.868 0.053 0.000 0.884 21 T HN 0.886 nan 8.240 nan 0.000 0.525 22 c N 2.781 121.315 118.600 -0.110 0.000 2.391 22 c HA 0.180 4.750 4.570 0.001 0.000 0.276 22 c C 1.759 175.883 174.090 0.056 0.000 1.217 22 c CA 0.842 57.147 56.329 -0.040 0.000 1.766 22 c CB -1.685 40.727 42.510 -0.163 0.000 2.046 22 c HN 1.278 nan 8.230 nan 0.000 0.475 23 G N -0.877 107.932 108.800 0.015 0.000 3.055 23 G HA2 0.393 4.353 3.960 0.001 0.000 0.686 23 G HA3 0.393 4.353 3.960 0.001 0.000 0.686 23 G C -0.390 174.502 174.900 -0.015 0.000 1.087 23 G CA -0.427 44.681 45.100 0.014 0.000 0.779 23 G HN 1.214 nan 8.290 nan 0.000 0.599 24 A N 2.476 125.294 122.820 -0.002 0.000 2.580 24 A HA 0.452 4.772 4.320 0.001 0.000 0.244 24 A C 1.522 179.098 177.584 -0.013 0.000 1.045 24 A CA 1.241 53.277 52.037 -0.001 0.000 0.761 24 A CB -0.163 18.846 19.000 0.015 0.000 0.962 24 A HN 2.158 nan 8.150 nan 0.000 0.512 25 N N 1.331 120.016 118.700 -0.025 0.000 2.741 25 N HA -0.156 4.584 4.740 0.001 0.000 0.251 25 N C 0.704 176.182 175.510 -0.052 0.000 1.112 25 N CA 1.667 54.696 53.050 -0.035 0.000 0.750 25 N CB -1.818 36.661 38.487 -0.014 0.000 1.119 25 N HN 0.751 nan 8.380 nan 0.000 0.561 26 T N -0.765 113.750 114.554 -0.065 0.000 3.088 26 T HA 0.118 4.468 4.350 0.001 0.000 0.259 26 T C 1.048 175.677 174.700 -0.119 0.000 1.122 26 T CA 0.634 62.698 62.100 -0.060 0.000 1.095 26 T CB 0.592 69.440 68.868 -0.033 0.000 0.930 26 T HN 0.115 nan 8.240 nan 0.000 0.508 27 V N 3.419 123.201 119.914 -0.221 0.000 2.271 27 V HA 0.217 4.338 4.120 0.001 0.000 0.259 27 V C -1.898 173.848 176.094 -0.581 0.000 1.030 27 V CA -1.401 60.614 62.300 -0.476 0.000 0.957 27 V CB 1.061 32.589 31.823 -0.492 0.000 1.186 27 V HN 0.129 nan 8.190 nan 0.000 0.471 28 P HA -0.092 nan 4.420 nan 0.000 0.230 28 P C 0.935 178.178 177.300 -0.095 0.000 1.158 28 P CA 0.944 63.952 63.100 -0.153 0.000 0.769 28 P CB -0.043 31.643 31.700 -0.022 0.000 0.807 29 Y N -1.970 118.347 120.300 0.028 0.000 2.462 29 Y HA 0.392 4.942 4.550 0.001 0.000 0.261 29 Y C 1.048 176.980 175.900 0.054 0.000 1.146 29 Y CA -1.137 56.987 58.100 0.040 0.000 1.283 29 Y CB -1.280 37.199 38.460 0.033 0.000 1.090 29 Y HN -0.190 nan 8.280 nan 0.000 0.526 30 Q N 2.082 121.768 119.800 -0.189 0.000 2.311 30 Q HA 0.379 4.719 4.340 0.001 0.000 0.272 30 Q C -1.166 174.917 176.000 0.138 0.000 1.012 30 Q CA 0.034 55.816 55.803 -0.035 0.000 0.891 30 Q CB 0.956 29.565 28.738 -0.216 0.000 1.201 30 Q HN 0.258 nan 8.270 nan 0.000 0.391 31 V N 3.445 123.492 119.914 0.222 0.000 2.680 31 V HA 0.532 4.652 4.120 0.001 0.000 0.309 31 V C -0.672 175.618 176.094 0.327 0.000 1.052 31 V CA -0.691 61.750 62.300 0.235 0.000 0.908 31 V CB 2.224 34.138 31.823 0.151 0.000 1.001 31 V HN 0.839 nan 8.190 nan 0.000 0.431 32 S N 4.900 120.718 115.700 0.197 0.000 2.451 32 S HA 0.661 5.132 4.470 0.001 0.000 0.301 32 S C -0.822 173.738 174.600 -0.067 0.000 1.116 32 S CA -0.603 57.625 58.200 0.046 0.000 1.093 32 S CB 0.479 63.483 63.200 -0.327 0.000 1.017 32 S HN 0.543 nan 8.310 nan 0.000 0.482 33 L N 5.625 126.706 121.223 -0.236 0.000 2.257 33 L HA 0.491 4.832 4.340 0.001 0.000 0.290 33 L C 0.692 177.269 176.870 -0.489 0.000 1.044 33 L CA -0.601 53.980 54.840 -0.431 0.000 0.810 33 L CB 0.893 42.484 42.059 -0.781 0.000 1.193 33 L HN 0.676 nan 8.230 nan 0.000 0.425 38 G N 0.575 109.211 108.800 -0.272 0.000 2.194 38 G HA2 -0.113 3.847 3.960 0.001 0.000 0.236 38 G HA3 -0.113 3.847 3.960 0.001 0.000 0.236 38 G C -0.167 174.757 174.900 0.040 0.000 0.987 38 G CA 0.721 45.766 45.100 -0.091 0.000 0.635 38 G HN 1.995 nan 8.290 nan 0.000 0.520 39 Y N -2.758 117.522 120.300 -0.034 0.000 2.741 39 Y HA 0.695 5.245 4.550 0.001 0.000 0.339 39 Y C -0.512 175.408 175.900 0.034 0.000 1.226 39 Y CA -1.429 56.659 58.100 -0.021 0.000 1.072 39 Y CB 0.162 38.604 38.460 -0.029 0.000 1.331 39 Y HN 0.407 nan 8.280 nan 0.000 0.453 40 H N 2.235 121.332 119.070 0.045 0.000 2.819 40 H HA 0.327 4.883 4.556 0.001 0.000 0.303 40 H C -0.106 175.307 175.328 0.142 0.000 1.058 40 H CA -0.086 55.920 56.048 -0.070 0.000 1.471 40 H CB 0.501 30.137 29.762 -0.210 0.000 1.480 40 H HN 0.655 nan 8.280 nan 0.000 0.517 41 F N 1.273 120.864 119.950 -0.597 0.000 2.778 41 F HA 0.430 4.957 4.527 0.000 0.000 0.314 41 F C -0.309 175.272 175.800 -0.366 0.000 1.073 41 F CA -0.598 57.207 58.000 -0.324 0.000 1.218 41 F CB 0.134 39.047 39.000 -0.144 0.000 1.037 41 F HN 0.438 nan 8.300 nan 0.000 0.594 42 c N 0.515 118.401 118.600 -1.190 0.000 3.318 42 c HA 0.790 5.361 4.570 0.001 0.000 0.322 42 c C 0.655 174.540 174.090 -0.341 0.000 1.398 42 c CA -0.473 55.488 56.329 -0.613 0.000 1.339 42 c CB 1.189 43.377 42.510 -0.537 0.000 1.668 42 c HN 0.673 nan 8.230 nan 0.000 0.462 43 G N -0.308 108.500 108.800 0.012 0.000 2.613 43 G HA2 0.809 4.769 3.960 0.001 0.000 0.303 43 G HA3 0.809 4.769 3.960 0.001 0.000 0.303 43 G C -0.285 174.661 174.900 0.077 0.000 1.312 43 G CA 0.217 45.434 45.100 0.196 0.000 1.036 43 G HN 1.441 nan 8.290 nan 0.000 0.513 44 G N -1.891 106.991 108.800 0.138 0.000 2.488 44 G HA2 0.520 4.481 3.960 0.001 0.000 0.301 44 G HA3 0.520 4.481 3.960 0.001 0.000 0.301 44 G C -1.410 173.586 174.900 0.160 0.000 1.339 44 G CA -0.283 44.884 45.100 0.112 0.000 0.803 44 G HN 0.892 nan 8.290 nan 0.000 0.482 45 S N -0.727 115.065 115.700 0.154 0.000 2.521 45 S HA 0.536 5.007 4.470 0.001 0.000 0.295 45 S C -0.885 173.813 174.600 0.164 0.000 1.098 45 S CA -0.484 57.832 58.200 0.195 0.000 0.999 45 S CB 1.738 65.029 63.200 0.151 0.000 1.034 45 S HN 0.705 nan 8.310 nan 0.000 0.483 46 L N 4.831 126.166 121.223 0.188 0.000 2.315 46 L HA 0.416 4.757 4.340 0.001 0.000 0.283 46 L C 0.670 177.619 176.870 0.132 0.000 1.089 46 L CA 0.240 55.174 54.840 0.157 0.000 0.833 46 L CB 0.011 42.163 42.059 0.155 0.000 1.170 46 L HN 0.810 nan 8.230 nan 0.000 0.442 47 I N 1.767 122.412 120.570 0.125 0.000 3.854 47 I HA 0.307 4.477 4.170 0.001 0.000 0.312 47 I C 0.307 176.476 176.117 0.087 0.000 1.273 47 I CA -0.115 61.236 61.300 0.085 0.000 1.298 47 I CB -0.250 37.787 38.000 0.061 0.000 1.071 47 I HN 0.701 nan 8.210 nan 0.000 0.428 48 N N 0.246 119.024 118.700 0.131 0.000 3.261 48 N HA 0.031 4.771 4.740 0.001 0.000 0.248 48 N C 0.290 175.879 175.510 0.131 0.000 1.498 48 N CA 0.096 53.219 53.050 0.122 0.000 0.884 48 N CB 0.942 39.500 38.487 0.119 0.000 1.428 48 N HN -0.054 nan 8.380 nan 0.000 0.517 49 S N -0.705 115.056 115.700 0.102 0.000 2.440 49 S HA -0.214 4.257 4.470 0.001 0.000 0.240 49 S C 0.997 175.627 174.600 0.049 0.000 1.014 49 S CA 1.244 59.485 58.200 0.069 0.000 0.980 49 S CB -0.453 62.777 63.200 0.050 0.000 0.775 49 S HN 0.633 nan 8.310 nan 0.000 0.499 50 Q N -1.384 118.461 119.800 0.076 0.000 2.214 50 Q HA 0.261 4.602 4.340 0.001 0.000 0.229 50 Q C -0.975 174.874 176.000 -0.252 0.000 0.835 50 Q CA -0.134 55.624 55.803 -0.075 0.000 0.953 50 Q CB 0.565 29.257 28.738 -0.077 0.000 1.131 50 Q HN 0.632 nan 8.270 nan 0.000 0.501 51 W N 0.386 121.689 121.300 0.006 0.000 2.819 51 W HA 0.543 5.203 4.660 0.000 0.000 0.337 51 W C -0.766 175.763 176.519 0.016 0.000 1.077 51 W CA -0.616 56.730 57.345 0.002 0.000 1.226 51 W CB 1.460 30.909 29.460 -0.019 0.000 1.419 51 W HN -0.367 nan 8.180 nan 0.000 0.502 52 V N 3.138 123.212 119.914 0.265 0.000 2.680 52 V HA 0.565 4.686 4.120 0.001 0.000 0.309 52 V C -0.916 175.297 176.094 0.199 0.000 1.052 52 V CA -1.188 61.223 62.300 0.185 0.000 0.908 52 V CB 1.898 33.787 31.823 0.111 0.000 1.001 52 V HN 0.323 nan 8.190 nan 0.000 0.431 53 V N 3.858 123.861 119.914 0.149 0.000 2.513 53 V HA 0.848 4.968 4.120 0.001 0.000 0.299 53 V C -0.034 176.114 176.094 0.091 0.000 1.035 53 V CA 0.449 62.824 62.300 0.124 0.000 0.889 53 V CB 1.944 33.831 31.823 0.106 0.000 0.988 53 V HN 1.038 nan 8.190 nan 0.000 0.440 54 S N 4.377 120.115 115.700 0.065 0.000 2.903 54 S HA 0.893 5.364 4.470 0.001 0.000 0.314 54 S C -0.458 174.111 174.600 -0.051 0.000 1.177 54 S CA 0.011 58.218 58.200 0.012 0.000 0.859 54 S CB 1.699 64.898 63.200 -0.003 0.000 1.265 54 S HN 1.402 nan 8.310 nan 0.000 0.584 55 A N 0.506 123.235 122.820 -0.151 0.000 2.304 55 A HA 0.751 5.071 4.320 0.001 0.000 0.301 55 A C 1.146 178.517 177.584 -0.356 0.000 1.132 55 A CA 0.147 51.995 52.037 -0.315 0.000 0.819 55 A CB 0.396 19.031 19.000 -0.608 0.000 1.094 55 A HN 1.328 nan 8.150 nan 0.000 0.492 56 A N 0.777 123.325 122.820 -0.453 0.000 2.019 56 A HA -0.133 4.188 4.320 0.001 0.000 0.219 56 A C 1.669 178.998 177.584 -0.425 0.000 1.164 56 A CA 1.669 53.363 52.037 -0.572 0.000 0.644 56 A CB -0.996 17.238 19.000 -1.278 0.000 0.805 56 A HN 1.054 nan 8.150 nan 0.000 0.449 57 H N -2.489 116.464 119.070 -0.196 0.000 2.563 57 H HA 0.018 4.574 4.556 0.001 0.000 0.272 57 H C 1.051 176.456 175.328 0.127 0.000 1.005 57 H CA 1.018 57.102 56.048 0.060 0.000 1.171 57 H CB -0.538 29.313 29.762 0.148 0.000 1.351 57 H HN 0.398 nan 8.280 nan 0.000 0.602 58 c N 1.111 119.691 118.600 -0.033 0.000 2.673 58 c HA 0.085 4.655 4.570 0.001 0.000 0.274 58 c C 0.776 175.026 174.090 0.267 0.000 1.276 58 c CA -0.673 55.773 56.329 0.195 0.000 1.701 58 c CB -2.395 40.150 42.510 0.058 0.000 1.836 58 c HN 0.557 nan 8.230 nan 0.000 0.596 59 Y N 2.912 123.254 120.300 0.069 0.000 2.632 59 Y HA 0.262 4.812 4.550 0.000 0.000 0.329 59 Y C 0.456 176.361 175.900 0.008 0.000 1.174 59 Y CA 1.094 59.223 58.100 0.048 0.000 1.469 59 Y CB 0.046 38.518 38.460 0.021 0.000 1.242 59 Y HN 0.249 nan 8.280 nan 0.000 0.540 60 K N 3.312 123.273 120.400 -0.732 0.000 2.533 60 K HA 0.326 4.647 4.320 0.001 0.000 0.272 60 K C -1.250 174.871 176.600 -0.799 0.000 0.985 60 K CA -1.079 54.759 56.287 -0.748 0.000 0.876 60 K CB 2.126 34.240 32.500 -0.642 0.000 1.452 60 K HN 0.557 nan 8.250 nan 0.000 0.439 61 S N -0.554 114.831 115.700 -0.526 0.000 2.610 61 S HA 0.491 4.961 4.470 0.001 0.000 0.273 61 S C 0.356 174.821 174.600 -0.226 0.000 1.274 61 S CA 0.766 58.784 58.200 -0.304 0.000 1.023 61 S CB 0.763 63.858 63.200 -0.174 0.000 0.962 61 S HN 0.832 nan 8.310 nan 0.000 0.523 62 G N 3.259 111.969 108.800 -0.150 0.000 2.333 62 G HA2 -0.200 3.760 3.960 0.001 0.000 0.296 62 G HA3 -0.200 3.760 3.960 0.001 0.000 0.296 62 G C -0.097 174.730 174.900 -0.122 0.000 1.059 62 G CA 0.339 45.367 45.100 -0.120 0.000 1.050 62 G HN 0.759 nan 8.290 nan 0.000 0.508 63 I N -0.258 120.259 120.570 -0.090 0.000 2.474 63 I HA 0.274 4.445 4.170 0.001 0.000 0.287 63 I C 0.737 176.828 176.117 -0.042 0.000 1.048 63 I CA -0.096 61.188 61.300 -0.026 0.000 1.383 63 I CB 1.427 39.446 38.000 0.031 0.000 1.412 63 I HN 0.347 nan 8.210 nan 0.000 0.531 64 Q N 5.402 125.171 119.800 -0.051 0.000 2.322 64 Q HA 0.453 4.793 4.340 0.001 0.000 0.265 64 Q C -1.523 174.439 176.000 -0.063 0.000 0.985 64 Q CA -0.710 55.053 55.803 -0.067 0.000 0.849 64 Q CB 2.052 30.723 28.738 -0.113 0.000 1.274 64 Q HN 0.504 nan 8.270 nan 0.000 0.449 65 V N 5.148 125.047 119.914 -0.026 0.000 2.383 65 V HA 0.401 4.521 4.120 0.001 0.000 0.275 65 V C -0.165 175.966 176.094 0.061 0.000 1.036 65 V CA -0.366 61.933 62.300 -0.001 0.000 0.889 65 V CB 1.138 32.966 31.823 0.009 0.000 0.985 65 V HN 0.714 nan 8.190 nan 0.000 0.459 66 R N 5.489 126.027 120.500 0.064 0.000 2.288 66 R HA 0.638 4.979 4.340 0.001 0.000 0.326 66 R C -0.929 175.477 176.300 0.177 0.000 0.959 66 R CA -0.482 55.732 56.100 0.189 0.000 0.834 66 R CB 1.309 31.654 30.300 0.075 0.000 1.157 66 R HN 0.577 nan 8.270 nan 0.000 0.470 70 E N 0.236 120.534 120.200 0.163 0.000 2.349 70 E HA 0.401 4.752 4.350 0.001 0.000 0.265 70 E C 0.160 176.920 176.600 0.266 0.000 1.064 70 E CA -0.188 56.344 56.400 0.220 0.000 0.886 70 E CB 2.528 32.377 29.700 0.249 0.000 1.036 70 E HN 0.223 nan 8.360 nan 0.000 0.413 71 D N 0.301 120.845 120.400 0.239 0.000 3.093 71 D HA -0.064 4.576 4.640 0.001 0.000 0.206 71 D C -0.149 176.351 176.300 0.333 0.000 1.512 71 D CA -0.101 54.051 54.000 0.254 0.000 1.420 71 D CB 0.256 41.126 40.800 0.116 0.000 1.166 71 D HN 0.225 nan 8.370 nan 0.000 0.285 72 N N 1.396 120.208 118.700 0.185 0.000 2.401 72 N HA 0.083 4.823 4.740 0.001 0.000 0.255 72 N C 1.254 176.795 175.510 0.052 0.000 1.110 72 N CA -0.069 53.062 53.050 0.136 0.000 0.949 72 N CB 0.648 39.186 38.487 0.086 0.000 1.110 72 N HN 0.432 nan 8.380 nan 0.000 0.490 73 I N 0.306 120.833 120.570 -0.071 0.000 3.334 73 I HA 0.011 4.181 4.170 0.001 0.000 0.282 73 I C 0.469 176.518 176.117 -0.114 0.000 1.313 73 I CA 0.569 61.730 61.300 -0.232 0.000 1.396 73 I CB -0.086 37.542 38.000 -0.620 0.000 1.054 73 I HN 0.209 nan 8.210 nan 0.000 0.495 74 N N 0.952 119.627 118.700 -0.041 0.000 2.220 74 N HA 0.173 4.914 4.740 0.001 0.000 0.195 74 N C 0.138 175.658 175.510 0.016 0.000 1.123 74 N CA 0.366 53.407 53.050 -0.014 0.000 0.874 74 N CB 1.850 40.337 38.487 -0.000 0.000 0.995 74 N HN 0.368 nan 8.380 nan 0.000 0.498 75 V N -0.192 119.741 119.914 0.032 0.000 2.656 75 V HA 0.460 4.581 4.120 0.001 0.000 0.307 75 V C -0.490 175.643 176.094 0.065 0.000 1.051 75 V CA -0.701 61.626 62.300 0.045 0.000 0.893 75 V CB 2.155 34.001 31.823 0.038 0.000 0.999 75 V HN -0.247 nan 8.190 nan 0.000 0.426 76 V N 6.524 126.480 119.914 0.070 0.000 2.381 76 V HA 0.283 4.403 4.120 0.001 0.000 0.257 76 V C 1.099 177.212 176.094 0.031 0.000 1.057 76 V CA 0.309 62.650 62.300 0.069 0.000 1.013 76 V CB 0.221 32.087 31.823 0.072 0.000 1.069 76 V HN 1.062 nan 8.190 nan 0.000 0.484 77 E N 3.540 123.755 120.200 0.025 0.000 2.472 77 E HA 0.259 4.610 4.350 0.001 0.000 0.196 77 E C 1.662 178.259 176.600 -0.005 0.000 1.033 77 E CA 0.639 57.048 56.400 0.015 0.000 0.886 77 E CB 0.753 30.471 29.700 0.029 0.000 0.944 77 E HN 0.992 nan 8.360 nan 0.000 0.492 78 G N 1.650 110.433 108.800 -0.029 0.000 2.316 78 G HA2 -0.199 3.761 3.960 0.001 0.000 0.203 78 G HA3 -0.199 3.761 3.960 0.001 0.000 0.203 78 G C 0.856 175.714 174.900 -0.070 0.000 0.999 78 G CA -0.078 44.994 45.100 -0.048 0.000 0.649 78 G HN 0.107 nan 8.290 nan 0.000 0.489 79 N N 1.351 120.015 118.700 -0.060 0.000 2.280 79 N HA 0.232 4.973 4.740 0.001 0.000 0.192 79 N C 0.432 175.885 175.510 -0.095 0.000 1.109 79 N CA 0.417 53.432 53.050 -0.059 0.000 0.855 79 N CB 0.364 38.836 38.487 -0.025 0.000 0.974 79 N HN 0.635 nan 8.380 nan 0.000 0.482 80 E N 0.699 120.798 120.200 -0.169 0.000 2.390 80 E HA 0.190 4.541 4.350 0.001 0.000 0.261 80 E C -0.165 176.212 176.600 -0.372 0.000 1.076 80 E CA 0.235 56.469 56.400 -0.277 0.000 0.905 80 E CB 0.763 30.170 29.700 -0.488 0.000 0.984 80 E HN 0.073 nan 8.360 nan 0.000 0.427 81 Q N 1.591 121.226 119.800 -0.275 0.000 2.292 81 Q HA 0.362 4.703 4.340 0.001 0.000 0.270 81 Q C -1.148 174.857 176.000 0.008 0.000 1.024 81 Q CA -0.224 55.463 55.803 -0.194 0.000 0.768 81 Q CB 1.435 30.137 28.738 -0.061 0.000 1.250 81 Q HN 0.491 nan 8.270 nan 0.000 0.447 82 F N 4.205 124.145 119.950 -0.017 0.000 2.332 82 F HA 0.518 5.045 4.527 0.001 0.000 0.368 82 F C -0.023 175.760 175.800 -0.028 0.000 1.110 82 F CA -0.845 57.141 58.000 -0.025 0.000 1.087 82 F CB 0.855 39.839 39.000 -0.027 0.000 1.235 82 F HN 0.277 nan 8.300 nan 0.000 0.470 83 I N 2.193 122.857 120.570 0.156 0.000 2.466 83 I HA 0.231 4.401 4.170 0.001 0.000 0.289 83 I C -0.208 175.920 176.117 0.018 0.000 1.026 83 I CA -0.695 60.641 61.300 0.060 0.000 1.078 83 I CB 2.044 40.060 38.000 0.027 0.000 1.249 83 I HN 0.364 nan 8.210 nan 0.000 0.429 84 S N 4.021 119.719 115.700 -0.003 0.000 2.562 84 S HA 0.367 4.837 4.470 0.001 0.000 0.281 84 S C 0.386 174.956 174.600 -0.049 0.000 1.333 84 S CA -0.674 57.508 58.200 -0.029 0.000 1.052 84 S CB 0.992 64.172 63.200 -0.032 0.000 0.884 84 S HN 0.700 nan 8.310 nan 0.000 0.506 85 A N 2.322 125.109 122.820 -0.055 0.000 2.401 85 A HA 0.424 4.744 4.320 0.001 0.000 0.259 85 A C 1.240 178.777 177.584 -0.079 0.000 1.103 85 A CA -0.272 51.720 52.037 -0.076 0.000 0.789 85 A CB 0.176 19.143 19.000 -0.055 0.000 1.035 85 A HN 0.918 nan 8.150 nan 0.000 0.491 86 S N 1.170 116.803 115.700 -0.111 0.000 2.483 86 S HA 0.240 4.711 4.470 0.001 0.000 0.221 86 S C 0.510 175.069 174.600 -0.068 0.000 1.030 86 S CA 0.472 58.617 58.200 -0.091 0.000 0.925 86 S CB 0.025 63.155 63.200 -0.116 0.000 0.795 86 S HN 0.697 nan 8.310 nan 0.000 0.511 87 K N 0.494 120.843 120.400 -0.084 0.000 2.561 87 K HA 0.510 4.830 4.320 0.001 0.000 0.254 87 K C -1.815 174.799 176.600 0.024 0.000 0.942 87 K CA -0.190 56.082 56.287 -0.025 0.000 0.818 87 K CB 2.139 34.609 32.500 -0.049 0.000 1.306 87 K HN 0.110 nan 8.250 nan 0.000 0.435 88 S N 3.265 119.035 115.700 0.118 0.000 2.500 88 S HA 0.603 5.074 4.470 0.001 0.000 0.301 88 S C -0.712 174.021 174.600 0.222 0.000 1.092 88 S CA -0.688 57.628 58.200 0.194 0.000 1.030 88 S CB 0.884 64.249 63.200 0.276 0.000 1.031 88 S HN 0.428 nan 8.310 nan 0.000 0.483 89 I N 2.827 123.546 120.570 0.248 0.000 2.448 89 I HA 0.309 4.480 4.170 0.001 0.000 0.281 89 I C -0.700 175.585 176.117 0.280 0.000 1.027 89 I CA -0.798 60.651 61.300 0.249 0.000 1.111 89 I CB 1.506 39.666 38.000 0.267 0.000 1.236 89 I HN 0.247 nan 8.210 nan 0.000 0.452 90 V N 4.947 124.958 119.914 0.162 0.000 2.583 90 V HA 0.079 4.200 4.120 0.001 0.000 0.287 90 V C 0.748 176.918 176.094 0.127 0.000 1.051 90 V CA -0.456 61.898 62.300 0.091 0.000 1.010 90 V CB 0.875 32.660 31.823 -0.064 0.000 0.988 90 V HN 0.623 nan 8.190 nan 0.000 0.478 91 H N 7.733 126.742 119.070 -0.103 0.000 3.125 91 H HA 0.011 4.568 4.556 0.001 0.000 0.310 91 H C -1.515 173.700 175.328 -0.188 0.000 0.980 91 H CA -1.034 54.744 56.048 -0.450 0.000 1.422 91 H CB 1.501 30.846 29.762 -0.694 0.000 1.432 91 H HN 0.420 nan 8.280 nan 0.000 0.577 92 P HA -0.130 nan 4.420 nan 0.000 0.217 92 P C 0.669 177.952 177.300 -0.028 0.000 1.148 92 P CA 1.291 64.269 63.100 -0.205 0.000 0.834 92 P CB 0.306 31.853 31.700 -0.255 0.000 0.783 93 S N -2.606 113.179 115.700 0.141 0.000 2.574 93 S HA 0.108 4.578 4.470 0.001 0.000 0.242 93 S C 0.129 174.850 174.600 0.201 0.000 0.982 93 S CA -0.630 57.683 58.200 0.188 0.000 0.977 93 S CB -0.901 62.422 63.200 0.205 0.000 0.814 93 S HN 0.188 nan 8.310 nan 0.000 0.464 94 Y N 3.437 123.794 120.300 0.094 0.000 2.632 94 Y HA 0.127 4.678 4.550 0.001 0.000 0.329 94 Y C 0.305 176.200 175.900 -0.008 0.000 1.174 94 Y CA 0.104 58.210 58.100 0.010 0.000 1.469 94 Y CB 0.287 38.745 38.460 -0.003 0.000 1.242 94 Y HN 0.092 nan 8.280 nan 0.000 0.540 95 N N 4.280 122.651 118.700 -0.547 0.000 2.564 95 N HA 0.024 4.764 4.740 0.001 0.000 0.248 95 N C 0.151 175.188 175.510 -0.787 0.000 0.986 95 N CA 0.165 52.892 53.050 -0.538 0.000 0.921 95 N CB 1.333 39.668 38.487 -0.254 0.000 1.136 95 N HN 0.839 nan 8.380 nan 0.000 0.509 96 S N 2.502 117.687 115.700 -0.859 0.000 2.555 96 S HA -0.017 4.454 4.470 0.001 0.000 0.230 96 S C 1.068 175.496 174.600 -0.286 0.000 0.978 96 S CA 0.485 58.333 58.200 -0.587 0.000 0.934 96 S CB -0.167 62.872 63.200 -0.268 0.000 0.766 96 S HN 0.595 nan 8.310 nan 0.000 0.533 97 N N 1.450 119.987 118.700 -0.273 0.000 2.220 97 N HA -0.036 4.704 4.740 0.001 0.000 0.182 97 N C 1.777 177.135 175.510 -0.252 0.000 1.023 97 N CA 1.525 54.448 53.050 -0.211 0.000 0.856 97 N CB -0.158 38.229 38.487 -0.166 0.000 0.997 97 N HN 0.688 nan 8.380 nan 0.000 0.429 98 T N -1.352 113.049 114.554 -0.256 0.000 3.044 98 T HA 0.229 4.580 4.350 0.001 0.000 0.250 98 T C 0.921 175.437 174.700 -0.306 0.000 1.081 98 T CA -0.115 61.823 62.100 -0.270 0.000 1.040 98 T CB -0.119 68.647 68.868 -0.170 0.000 0.962 98 T HN 0.164 nan 8.240 nan 0.000 0.506 99 L N 0.661 121.739 121.223 -0.242 0.000 4.179 99 L HA -0.201 4.140 4.340 0.001 0.000 0.418 99 L C 0.418 177.334 176.870 0.076 0.000 1.168 99 L CA 0.327 55.140 54.840 -0.045 0.000 0.972 99 L CB -2.288 39.701 42.059 -0.116 0.000 2.005 99 L HN 0.590 nan 8.230 nan 0.000 0.935 100 N N 1.187 119.887 118.700 -0.001 0.000 2.497 100 N HA 0.128 4.868 4.740 0.001 0.000 0.268 100 N C 0.496 176.059 175.510 0.089 0.000 1.171 100 N CA 0.404 53.486 53.050 0.053 0.000 0.948 100 N CB 0.280 38.771 38.487 0.007 0.000 1.069 100 N HN 0.361 nan 8.380 nan 0.000 0.460 101 N N 1.225 119.973 118.700 0.079 0.000 2.783 101 N HA -0.190 4.551 4.740 0.001 0.000 0.247 101 N C -1.446 174.020 175.510 -0.073 0.000 1.089 101 N CA 0.347 53.345 53.050 -0.086 0.000 0.690 101 N CB -0.993 37.332 38.487 -0.270 0.000 0.991 101 N HN 0.613 nan 8.380 nan 0.000 0.552 102 D N 1.113 121.530 120.400 0.028 0.000 2.597 102 D HA 0.291 4.931 4.640 0.001 0.000 0.228 102 D C -0.311 175.845 176.300 -0.240 0.000 1.120 102 D CA 0.312 54.287 54.000 -0.041 0.000 1.083 102 D CB -0.093 40.797 40.800 0.150 0.000 1.116 102 D HN 0.522 nan 8.370 nan 0.000 0.487 103 I N 1.856 122.227 120.570 -0.331 0.000 2.752 103 I HA 0.420 4.591 4.170 0.001 0.000 0.295 103 I C -1.785 174.291 176.117 -0.069 0.000 1.219 103 I CA -0.923 60.235 61.300 -0.238 0.000 1.030 103 I CB 1.767 39.536 38.000 -0.385 0.000 1.259 103 I HN 0.094 nan 8.210 nan 0.000 0.423 104 M N 7.254 126.886 119.600 0.054 0.000 2.378 104 M HA 0.498 4.978 4.480 0.001 0.000 0.289 104 M C -2.271 174.160 176.300 0.218 0.000 1.136 104 M CA -0.698 54.701 55.300 0.165 0.000 0.917 104 M CB 1.945 34.583 32.600 0.063 0.000 1.669 104 M HN 0.455 nan 8.290 nan 0.000 0.461 105 L N 5.426 126.819 121.223 0.283 0.000 2.307 105 L HA 0.628 4.968 4.340 0.001 0.000 0.284 105 L C -0.871 176.205 176.870 0.343 0.000 1.023 105 L CA -0.180 54.836 54.840 0.292 0.000 0.810 105 L CB 1.741 43.911 42.059 0.185 0.000 1.231 105 L HN 0.623 nan 8.230 nan 0.000 0.423 106 I N 3.189 123.942 120.570 0.305 0.000 2.410 106 I HA 0.341 4.512 4.170 0.001 0.000 0.286 106 I C -0.076 175.959 176.117 -0.137 0.000 1.009 106 I CA -0.724 60.638 61.300 0.104 0.000 1.111 106 I CB 1.550 39.591 38.000 0.067 0.000 1.262 106 I HN 0.491 nan 8.210 nan 0.000 0.443 107 K N 6.979 127.086 120.400 -0.488 0.000 2.234 107 K HA 0.522 4.842 4.320 0.001 0.000 0.282 107 K C -0.777 175.527 176.600 -0.493 0.000 1.039 107 K CA -0.531 55.155 56.287 -1.001 0.000 0.928 107 K CB 0.940 32.713 32.500 -1.212 0.000 1.039 107 K HN 0.556 nan 8.250 nan 0.000 0.470 108 L N 4.720 125.680 121.223 -0.439 0.000 2.371 108 L HA 0.146 4.487 4.340 0.001 0.000 0.272 108 L C 1.583 178.333 176.870 -0.199 0.000 1.124 108 L CA -0.115 54.587 54.840 -0.231 0.000 0.816 108 L CB 1.025 42.992 42.059 -0.154 0.000 1.129 108 L HN 0.783 nan 8.230 nan 0.000 0.448 109 K N 1.041 121.365 120.400 -0.126 0.000 2.097 109 K HA -0.026 4.295 4.320 0.001 0.000 0.205 109 K C 0.195 176.750 176.600 -0.075 0.000 1.050 109 K CA 0.823 57.053 56.287 -0.095 0.000 0.938 109 K CB 0.313 32.776 32.500 -0.062 0.000 0.718 109 K HN 0.650 nan 8.250 nan 0.000 0.442 110 S N -0.520 115.142 115.700 -0.063 0.000 2.570 110 S HA 0.557 5.027 4.470 0.001 0.000 0.286 110 S C -1.157 173.415 174.600 -0.046 0.000 1.099 110 S CA -0.929 57.244 58.200 -0.045 0.000 0.913 110 S CB 1.893 65.078 63.200 -0.026 0.000 1.085 110 S HN 0.349 nan 8.310 nan 0.000 0.480 111 A N 1.448 124.249 122.820 -0.033 0.000 2.462 111 A HA 0.622 4.943 4.320 0.001 0.000 0.243 111 A C 0.587 178.165 177.584 -0.010 0.000 1.076 111 A CA -0.144 51.880 52.037 -0.021 0.000 0.773 111 A CB -0.294 18.703 19.000 -0.005 0.000 1.010 111 A HN 1.106 nan 8.150 nan 0.000 0.493 112 A N 2.038 124.858 122.820 -0.000 0.000 2.407 112 A HA 0.508 4.828 4.320 0.001 0.000 0.248 112 A C 0.605 178.195 177.584 0.010 0.000 1.082 112 A CA 0.005 52.048 52.037 0.009 0.000 0.785 112 A CB -0.086 18.929 19.000 0.025 0.000 1.020 112 A HN 1.129 nan 8.150 nan 0.000 0.489 113 S N 2.270 117.972 115.700 0.004 0.000 2.404 113 S HA 0.422 4.892 4.470 0.001 0.000 0.309 113 S C -0.187 174.418 174.600 0.009 0.000 1.076 113 S CA -0.428 57.774 58.200 0.004 0.000 1.095 113 S CB 0.066 63.262 63.200 -0.007 0.000 0.972 113 S HN 0.506 nan 8.310 nan 0.000 0.484 114 L N 5.181 126.414 121.223 0.017 0.000 2.367 114 L HA 0.416 4.756 4.340 0.001 0.000 0.275 114 L C 0.812 177.693 176.870 0.017 0.000 1.129 114 L CA -0.148 54.707 54.840 0.024 0.000 0.839 114 L CB 0.015 42.093 42.059 0.032 0.000 1.133 114 L HN 0.798 nan 8.230 nan 0.000 0.453 115 N N -0.049 118.661 118.700 0.018 0.000 3.439 115 N HA 0.138 4.879 4.740 0.001 0.000 0.313 115 N C 0.481 176.000 175.510 0.015 0.000 1.598 115 N CA -0.243 52.814 53.050 0.012 0.000 0.830 115 N CB 0.969 39.458 38.487 0.003 0.000 1.849 115 N HN 0.389 nan 8.380 nan 0.000 0.598 116 S N 0.305 116.011 115.700 0.010 0.000 2.402 116 S HA -0.203 4.268 4.470 0.001 0.000 0.233 116 S C 1.478 176.083 174.600 0.008 0.000 1.030 116 S CA 1.226 59.432 58.200 0.011 0.000 1.003 116 S CB -0.464 62.740 63.200 0.006 0.000 0.813 116 S HN 0.609 nan 8.310 nan 0.000 0.477 117 R N 0.287 120.790 120.500 0.004 0.000 2.237 117 R HA 0.403 4.743 4.340 0.001 0.000 0.195 117 R C -0.385 175.917 176.300 0.004 0.000 0.956 117 R CA 0.239 56.338 56.100 -0.002 0.000 1.029 117 R CB 0.234 30.532 30.300 -0.005 0.000 0.972 117 R HN 0.325 nan 8.270 nan 0.000 0.493 118 V N 0.950 120.873 119.914 0.016 0.000 2.357 118 V HA 0.729 4.849 4.120 0.001 0.000 0.281 118 V C -0.707 175.418 176.094 0.050 0.000 1.015 118 V CA -0.883 61.435 62.300 0.031 0.000 0.827 118 V CB 1.159 32.997 31.823 0.026 0.000 1.018 118 V HN 0.258 nan 8.190 nan 0.000 0.432 119 A N 3.314 126.180 122.820 0.077 0.000 2.469 119 A HA 0.910 5.231 4.320 0.001 0.000 0.299 119 A C -0.082 177.589 177.584 0.145 0.000 1.098 119 A CA -0.563 51.534 52.037 0.101 0.000 0.737 119 A CB 1.860 20.924 19.000 0.107 0.000 1.312 119 A HN 0.591 nan 8.150 nan 0.000 0.414 120 S N 0.008 115.776 115.700 0.115 0.000 2.601 120 S HA 0.505 4.976 4.470 0.001 0.000 0.271 120 S C -0.221 174.430 174.600 0.086 0.000 1.305 120 S CA -0.156 58.108 58.200 0.107 0.000 1.022 120 S CB 0.929 64.170 63.200 0.069 0.000 0.940 120 S HN 0.674 nan 8.310 nan 0.000 0.525 121 I N 1.645 122.223 120.570 0.014 0.000 2.412 121 I HA 0.350 4.520 4.170 0.001 0.000 0.296 121 I C -0.051 176.009 176.117 -0.095 0.000 0.987 121 I CA -0.096 61.114 61.300 -0.149 0.000 1.180 121 I CB 1.449 39.146 38.000 -0.505 0.000 1.340 121 I HN 0.548 nan 8.210 nan 0.000 0.455 122 S N 6.684 122.328 115.700 -0.092 0.000 2.576 122 S HA 0.388 4.859 4.470 0.001 0.000 0.276 122 S C -0.276 174.287 174.600 -0.061 0.000 1.339 122 S CA -0.567 57.599 58.200 -0.058 0.000 1.039 122 S CB 0.499 63.671 63.200 -0.046 0.000 0.902 122 S HN 0.419 nan 8.310 nan 0.000 0.516 123 L N 3.760 124.961 121.223 -0.036 0.000 2.417 123 L HA 0.366 4.706 4.340 0.001 0.000 0.268 123 L C -1.920 174.936 176.870 -0.023 0.000 1.158 123 L CA -2.001 52.827 54.840 -0.021 0.000 0.819 123 L CB -0.777 41.276 42.059 -0.011 0.000 1.112 123 L HN 0.389 nan 8.230 nan 0.000 0.458 124 P HA 0.200 nan 4.420 nan 0.000 0.271 124 P C -0.423 176.867 177.300 -0.017 0.000 1.218 124 P CA -0.373 62.713 63.100 -0.023 0.000 0.780 124 P CB 0.340 32.026 31.700 -0.023 0.000 0.901 128 c N 3.031 121.595 118.600 -0.059 0.000 2.652 128 c HA 0.705 5.275 4.570 0.001 0.000 0.412 128 c C 1.343 175.366 174.090 -0.112 0.000 1.294 128 c CA -0.181 56.093 56.329 -0.092 0.000 2.127 128 c CB -0.413 42.044 42.510 -0.088 0.000 2.691 128 c HN 0.898 nan 8.230 nan 0.000 0.615 129 A N 3.209 125.929 122.820 -0.167 0.000 2.340 129 A HA 0.587 4.908 4.320 0.001 0.000 0.268 129 A C 0.522 178.009 177.584 -0.162 0.000 1.100 129 A CA -0.176 51.761 52.037 -0.166 0.000 0.803 129 A CB 0.263 19.134 19.000 -0.215 0.000 1.043 129 A HN 1.056 nan 8.150 nan 0.000 0.488 133 G N 0.670 109.457 108.800 -0.022 0.000 2.199 133 G HA2 -0.107 3.853 3.960 0.001 0.000 0.254 133 G HA3 -0.107 3.853 3.960 0.001 0.000 0.254 133 G C 0.473 175.358 174.900 -0.026 0.000 0.982 133 G CA 0.677 45.766 45.100 -0.018 0.000 0.632 133 G HN 1.726 nan 8.290 nan 0.000 0.529 134 T N 2.993 117.522 114.554 -0.042 0.000 2.834 134 T HA 0.406 4.757 4.350 0.001 0.000 0.298 134 T C 0.387 175.060 174.700 -0.045 0.000 0.966 134 T CA 0.100 62.172 62.100 -0.048 0.000 1.141 134 T CB 1.190 70.014 68.868 -0.074 0.000 0.905 134 T HN 0.275 nan 8.240 nan 0.000 0.535 135 Q N 2.005 121.787 119.800 -0.030 0.000 2.304 135 Q HA 0.276 4.616 4.340 0.001 0.000 0.260 135 Q C -0.406 175.579 176.000 -0.026 0.000 0.965 135 Q CA 0.014 55.805 55.803 -0.021 0.000 0.898 135 Q CB 0.815 29.553 28.738 0.001 0.000 1.196 135 Q HN 0.732 nan 8.270 nan 0.000 0.402 136 c N 2.307 120.889 118.600 -0.030 0.000 2.848 136 c HA 0.607 5.178 4.570 0.001 0.000 0.317 136 c C -0.431 173.649 174.090 -0.016 0.000 1.260 136 c CA -0.901 55.408 56.329 -0.032 0.000 1.656 136 c CB 1.374 43.850 42.510 -0.057 0.000 2.174 136 c HN 0.737 nan 8.230 nan 0.000 0.479 137 L N 2.423 123.643 121.223 -0.005 0.000 2.298 137 L HA 0.676 5.017 4.340 0.001 0.000 0.284 137 L C -0.859 176.005 176.870 -0.010 0.000 1.013 137 L CA -0.016 54.833 54.840 0.015 0.000 0.824 137 L CB 0.319 42.413 42.059 0.059 0.000 1.221 137 L HN 0.575 nan 8.230 nan 0.000 0.418 138 I N 4.699 125.245 120.570 -0.040 0.000 2.355 138 I HA 0.474 4.644 4.170 0.001 0.000 0.288 138 I C -0.112 175.964 176.117 -0.068 0.000 0.999 138 I CA -0.225 61.043 61.300 -0.053 0.000 1.163 138 I CB 1.541 39.496 38.000 -0.074 0.000 1.316 138 I HN 0.717 nan 8.210 nan 0.000 0.454 139 S N 3.992 119.653 115.700 -0.064 0.000 2.600 139 S HA 1.022 5.492 4.470 0.001 0.000 0.300 139 S C -0.280 174.225 174.600 -0.158 0.000 1.087 139 S CA -0.726 57.377 58.200 -0.161 0.000 0.965 139 S CB 2.551 65.621 63.200 -0.216 0.000 1.089 139 S HN 0.980 nan 8.310 nan 0.000 0.496 140 G N -0.449 108.175 108.800 -0.292 0.000 2.313 140 G HA2 0.348 4.308 3.960 0.001 0.000 0.296 140 G HA3 0.348 4.308 3.960 0.001 0.000 0.296 140 G C -0.956 173.759 174.900 -0.308 0.000 1.356 140 G CA -0.740 44.225 45.100 -0.225 0.000 0.833 140 G HN 0.630 nan 8.290 nan 0.000 0.552 141 W N 0.300 121.611 121.300 0.019 0.000 3.013 141 W HA 0.293 4.953 4.660 0.000 0.000 0.280 141 W C 1.411 177.977 176.519 0.079 0.000 1.249 141 W CA 0.525 57.857 57.345 -0.022 0.000 1.577 141 W CB 0.616 29.936 29.460 -0.234 0.000 1.057 141 W HN 0.817 nan 8.180 nan 0.000 0.613 142 G N 1.140 110.140 108.800 0.334 0.000 2.611 142 G HA2 -0.096 3.864 3.960 0.001 0.000 0.273 142 G HA3 -0.096 3.864 3.960 0.001 0.000 0.273 142 G C 0.064 174.950 174.900 -0.023 0.000 1.305 142 G CA -0.428 44.847 45.100 0.291 0.000 1.010 142 G HN -0.132 nan 8.290 nan 0.000 0.509 143 N N -0.188 118.290 118.700 -0.369 0.000 2.132 143 N HA -0.096 4.644 4.740 0.001 0.000 0.280 143 N C 1.684 177.052 175.510 -0.236 0.000 1.318 143 N CA 0.853 53.542 53.050 -0.601 0.000 0.822 143 N CB 0.681 38.822 38.487 -0.576 0.000 1.058 143 N HN 0.531 nan 8.380 nan 0.000 0.489 144 T N -0.339 114.098 114.554 -0.196 0.000 3.081 144 T HA 0.156 4.507 4.350 0.001 0.000 0.250 144 T C 0.335 174.997 174.700 -0.064 0.000 1.100 144 T CA 0.289 62.335 62.100 -0.089 0.000 1.038 144 T CB 0.320 69.154 68.868 -0.056 0.000 0.962 144 T HN 0.171 nan 8.240 nan 0.000 0.516 145 K N 1.949 122.299 120.400 -0.083 0.000 2.207 145 K HA 0.476 4.797 4.320 0.001 0.000 0.255 145 K C 1.025 177.607 176.600 -0.030 0.000 0.941 145 K CA -0.284 55.977 56.287 -0.044 0.000 0.825 145 K CB 1.886 34.365 32.500 -0.034 0.000 1.119 145 K HN 0.213 nan 8.250 nan 0.000 0.430 146 S N -0.151 115.544 115.700 -0.010 0.000 2.446 146 S HA 0.051 4.521 4.470 0.001 0.000 0.225 146 S C 0.436 175.040 174.600 0.008 0.000 1.016 146 S CA 0.123 58.325 58.200 0.003 0.000 0.943 146 S CB 0.196 63.403 63.200 0.011 0.000 0.786 146 S HN 0.358 nan 8.310 nan 0.000 0.508 147 S N 0.959 116.662 115.700 0.005 0.000 2.707 147 S HA 0.730 5.201 4.470 0.001 0.000 0.303 147 S C 0.132 174.737 174.600 0.008 0.000 1.132 147 S CA -0.266 57.940 58.200 0.010 0.000 1.046 147 S CB 1.070 64.277 63.200 0.011 0.000 1.004 147 S HN 1.121 nan 8.310 nan 0.000 0.483 148 G N 2.300 111.108 108.800 0.014 0.000 2.610 148 G HA2 -0.048 3.912 3.960 0.001 0.000 0.304 148 G HA3 -0.048 3.912 3.960 0.001 0.000 0.304 148 G C -0.859 174.050 174.900 0.015 0.000 1.309 148 G CA -0.744 44.368 45.100 0.019 0.000 0.906 148 G HN 0.772 nan 8.290 nan 0.000 0.521 149 T N 0.202 114.775 114.554 0.031 0.000 2.890 149 T HA 0.670 5.021 4.350 0.001 0.000 0.295 149 T C -0.415 174.315 174.700 0.050 0.000 0.993 149 T CA 0.324 62.454 62.100 0.051 0.000 0.979 149 T CB 1.502 70.451 68.868 0.136 0.000 0.967 149 T HN 1.487 nan 8.240 nan 0.000 0.441 150 S N 3.055 118.729 115.700 -0.043 0.000 2.680 150 S HA 0.472 4.942 4.470 0.001 0.000 0.262 150 S C -1.602 172.942 174.600 -0.093 0.000 1.138 150 S CA -0.618 57.583 58.200 0.002 0.000 1.072 150 S CB 0.320 63.520 63.200 0.000 0.000 1.097 150 S HN 0.585 nan 8.310 nan 0.000 0.468 151 Y N 4.804 125.142 120.300 0.063 0.000 2.367 151 Y HA 0.424 4.974 4.550 0.001 0.000 0.342 151 Y C -1.782 174.168 175.900 0.083 0.000 0.979 151 Y CA -1.681 56.470 58.100 0.085 0.000 1.161 151 Y CB 0.909 39.426 38.460 0.096 0.000 1.155 151 Y HN 0.485 nan 8.280 nan 0.000 0.503 152 P HA 0.130 nan 4.420 nan 0.000 0.278 152 P C -0.343 177.084 177.300 0.211 0.000 1.238 152 P CA -0.285 62.907 63.100 0.154 0.000 0.794 152 P CB 1.399 33.163 31.700 0.107 0.000 0.955 153 D N -0.210 120.291 120.400 0.168 0.000 2.348 153 D HA 0.019 4.659 4.640 0.001 0.000 0.211 153 D C 0.677 177.140 176.300 0.271 0.000 0.998 153 D CA 0.564 54.663 54.000 0.165 0.000 0.873 153 D CB 0.134 40.990 40.800 0.092 0.000 0.925 153 D HN 0.225 nan 8.370 nan 0.000 0.524 154 V N -1.460 118.605 119.914 0.251 0.000 2.834 154 V HA 0.349 4.470 4.120 0.001 0.000 0.313 154 V C 0.326 176.423 176.094 0.005 0.000 1.060 154 V CA -1.170 61.252 62.300 0.204 0.000 0.989 154 V CB 2.122 33.991 31.823 0.076 0.000 1.041 154 V HN -0.111 nan 8.190 nan 0.000 0.459 155 L N 3.700 124.781 121.223 -0.237 0.000 2.500 155 L HA 0.310 4.650 4.340 0.001 0.000 0.272 155 L C 0.344 176.948 176.870 -0.443 0.000 1.149 155 L CA 0.167 54.559 54.840 -0.747 0.000 0.897 155 L CB 0.308 41.993 42.059 -0.623 0.000 1.178 155 L HN 0.916 nan 8.230 nan 0.000 0.473 156 K N 4.012 124.141 120.400 -0.452 0.000 2.221 156 K HA 0.601 4.922 4.320 0.001 0.000 0.243 156 K C -1.169 175.192 176.600 -0.398 0.000 0.968 156 K CA -0.859 55.216 56.287 -0.353 0.000 0.846 156 K CB 2.059 34.417 32.500 -0.237 0.000 1.141 156 K HN 0.383 nan 8.250 nan 0.000 0.434 157 c N 1.481 119.751 118.600 -0.549 0.000 2.634 157 c HA 0.667 5.238 4.570 0.001 0.000 0.313 157 c C -1.188 172.551 174.090 -0.585 0.000 1.198 157 c CA -0.723 55.246 56.329 -0.600 0.000 1.605 157 c CB 1.170 43.230 42.510 -0.751 0.000 2.196 157 c HN 0.822 nan 8.230 nan 0.000 0.486 158 L N 2.712 123.789 121.223 -0.243 0.000 2.464 158 L HA 0.547 4.888 4.340 0.001 0.000 0.266 158 L C -1.041 175.866 176.870 0.061 0.000 0.965 158 L CA -0.227 54.596 54.840 -0.029 0.000 0.833 158 L CB 1.259 43.319 42.059 0.002 0.000 1.296 158 L HN 0.632 nan 8.230 nan 0.000 0.405 159 K N 4.160 124.659 120.400 0.165 0.000 2.240 159 K HA 0.874 5.194 4.320 0.001 0.000 0.271 159 K C -1.000 175.662 176.600 0.103 0.000 1.018 159 K CA -0.421 55.941 56.287 0.125 0.000 0.874 159 K CB 1.670 34.260 32.500 0.150 0.000 1.098 159 K HN 0.723 nan 8.250 nan 0.000 0.458 160 A N 4.411 127.229 122.820 -0.003 0.000 2.488 160 A HA 0.563 4.884 4.320 0.001 0.000 0.298 160 A C -2.807 174.693 177.584 -0.140 0.000 1.044 160 A CA -1.690 50.258 52.037 -0.148 0.000 0.693 160 A CB 1.207 20.089 19.000 -0.196 0.000 1.272 160 A HN 0.376 nan 8.150 nan 0.000 0.402 161 P HA 0.352 nan 4.420 nan 0.000 0.274 161 P C -0.470 176.789 177.300 -0.069 0.000 1.231 161 P CA -0.032 63.008 63.100 -0.101 0.000 0.790 161 P CB 0.452 32.098 31.700 -0.090 0.000 0.951 162 I N 1.944 122.502 120.570 -0.021 0.000 2.471 162 I HA 0.090 4.261 4.170 0.001 0.000 0.286 162 I C 0.893 177.032 176.117 0.036 0.000 1.079 162 I CA -0.231 61.099 61.300 0.050 0.000 1.398 162 I CB -0.083 37.905 38.000 -0.020 0.000 1.403 162 I HN 0.108 nan 8.210 nan 0.000 0.530 163 L N 5.316 126.584 121.223 0.075 0.000 2.456 163 L HA 0.264 4.605 4.340 0.001 0.000 0.257 163 L C 0.835 177.741 176.870 0.060 0.000 1.162 163 L CA -0.464 54.405 54.840 0.048 0.000 0.808 163 L CB 0.985 43.073 42.059 0.048 0.000 1.136 163 L HN 0.688 nan 8.230 nan 0.000 0.466 164 S N -1.005 114.720 115.700 0.041 0.000 2.585 164 S HA 0.049 4.520 4.470 0.001 0.000 0.273 164 S C 0.433 175.067 174.600 0.056 0.000 1.339 164 S CA -0.745 57.479 58.200 0.040 0.000 1.028 164 S CB 1.070 64.286 63.200 0.027 0.000 0.906 164 S HN 0.560 nan 8.310 nan 0.000 0.528 165 D N 1.930 122.364 120.400 0.057 0.000 2.182 165 D HA -0.068 4.572 4.640 0.001 0.000 0.201 165 D C 1.991 178.326 176.300 0.059 0.000 0.986 165 D CA 1.528 55.569 54.000 0.069 0.000 0.847 165 D CB -0.527 40.310 40.800 0.060 0.000 0.942 165 D HN 0.582 nan 8.370 nan 0.000 0.467 166 S N -0.071 115.655 115.700 0.043 0.000 2.348 166 S HA -0.180 4.290 4.470 0.001 0.000 0.221 166 S C 2.031 176.651 174.600 0.033 0.000 1.033 166 S CA 1.389 59.610 58.200 0.035 0.000 1.010 166 S CB -0.408 62.808 63.200 0.026 0.000 0.891 166 S HN 0.331 nan 8.310 nan 0.000 0.442 167 S N 0.202 115.920 115.700 0.031 0.000 2.419 167 S HA -0.144 4.327 4.470 0.001 0.000 0.233 167 S C 2.056 176.673 174.600 0.028 0.000 1.016 167 S CA 1.250 59.463 58.200 0.023 0.000 0.974 167 S CB -0.738 62.477 63.200 0.025 0.000 0.786 167 S HN 0.626 nan 8.310 nan 0.000 0.492 168 c N 1.246 119.880 118.600 0.057 0.000 2.500 168 c HA 0.242 4.812 4.570 0.001 0.000 0.279 168 c C 2.586 176.751 174.090 0.124 0.000 1.288 168 c CA 0.918 57.302 56.329 0.092 0.000 1.710 168 c CB -1.116 41.457 42.510 0.104 0.000 2.052 168 c HN 0.664 nan 8.230 nan 0.000 0.488 169 K N 1.232 121.693 120.400 0.102 0.000 2.288 169 K HA -0.067 4.253 4.320 0.001 0.000 0.201 169 K C 2.105 178.751 176.600 0.077 0.000 1.048 169 K CA 1.569 57.924 56.287 0.113 0.000 0.956 169 K CB -0.099 32.453 32.500 0.088 0.000 0.746 169 K HN 0.705 nan 8.250 nan 0.000 0.461 170 S N 0.796 116.517 115.700 0.034 0.000 2.406 170 S HA -0.054 4.417 4.470 0.001 0.000 0.228 170 S C 2.241 176.808 174.600 -0.055 0.000 1.020 170 S CA 0.771 58.970 58.200 -0.001 0.000 0.965 170 S CB -0.118 63.078 63.200 -0.008 0.000 0.798 170 S HN 0.271 nan 8.310 nan 0.000 0.488 171 A N 0.299 123.046 122.820 -0.122 0.000 1.968 171 A HA 0.243 4.564 4.320 0.001 0.000 0.217 171 A C 0.551 177.793 177.584 -0.571 0.000 1.169 171 A CA 0.442 52.253 52.037 -0.377 0.000 0.638 171 A CB -0.418 18.272 19.000 -0.515 0.000 0.812 171 A HN 0.653 nan 8.150 nan 0.000 0.446 172 Y N -0.156 120.175 120.300 0.051 0.000 2.584 172 Y HA 0.302 4.853 4.550 0.001 0.000 0.358 172 Y C -2.668 173.294 175.900 0.104 0.000 1.028 172 Y CA -2.772 55.395 58.100 0.112 0.000 1.148 172 Y CB 0.642 39.218 38.460 0.193 0.000 1.126 172 Y HN 0.102 nan 8.280 nan 0.000 0.658 173 P HA 0.059 nan 4.420 nan 0.000 0.262 173 P C 1.040 178.409 177.300 0.115 0.000 1.199 173 P CA 1.289 64.454 63.100 0.109 0.000 0.763 173 P CB 0.777 32.514 31.700 0.061 0.000 0.790 174 G N 3.317 112.179 108.800 0.104 0.000 2.155 174 G HA2 -0.312 3.649 3.960 0.001 0.000 0.257 174 G HA3 -0.312 3.649 3.960 0.001 0.000 0.257 174 G C 0.735 175.691 174.900 0.093 0.000 0.983 174 G CA 0.244 45.392 45.100 0.081 0.000 0.676 174 G HN 0.562 nan 8.290 nan 0.000 0.528 175 Q N -1.077 118.817 119.800 0.158 0.000 2.378 175 Q HA 0.324 4.665 4.340 0.001 0.000 0.229 175 Q C 0.939 177.073 176.000 0.223 0.000 0.882 175 Q CA 0.066 55.974 55.803 0.174 0.000 0.936 175 Q CB 0.860 29.767 28.738 0.282 0.000 1.092 175 Q HN 0.516 nan 8.270 nan 0.000 0.535 176 I N 2.471 123.175 120.570 0.223 0.000 2.342 176 I HA 0.138 4.308 4.170 0.001 0.000 0.291 176 I C 0.797 176.996 176.117 0.136 0.000 1.010 176 I CA 0.202 61.621 61.300 0.198 0.000 1.308 176 I CB 0.910 39.014 38.000 0.173 0.000 1.400 176 I HN 0.091 nan 8.210 nan 0.000 0.488 177 T N 1.124 115.756 114.554 0.130 0.000 2.919 177 T HA 0.257 4.607 4.350 0.001 0.000 0.282 177 T C 1.237 175.995 174.700 0.096 0.000 1.020 177 T CA -0.076 62.081 62.100 0.095 0.000 0.994 177 T CB 1.350 70.267 68.868 0.081 0.000 1.180 177 T HN 0.576 nan 8.240 nan 0.000 0.566 178 S N 0.411 116.153 115.700 0.070 0.000 2.465 178 S HA -0.110 4.360 4.470 0.001 0.000 0.241 178 S C 1.094 175.738 174.600 0.073 0.000 1.000 178 S CA 0.704 58.939 58.200 0.057 0.000 0.964 178 S CB -0.752 62.461 63.200 0.022 0.000 0.763 178 S HN 0.704 nan 8.310 nan 0.000 0.512 179 N N 0.857 119.616 118.700 0.098 0.000 2.268 179 N HA 0.366 5.107 4.740 0.001 0.000 0.204 179 N C -0.376 175.270 175.510 0.226 0.000 1.124 179 N CA 0.245 53.388 53.050 0.155 0.000 0.838 179 N CB 0.247 38.839 38.487 0.175 0.000 0.994 179 N HN 0.547 nan 8.380 nan 0.000 0.489 180 M N 0.208 119.927 119.600 0.199 0.000 2.591 180 M HA 0.477 4.957 4.480 0.001 0.000 0.306 180 M C -1.036 175.423 176.300 0.264 0.000 1.190 180 M CA -1.040 54.368 55.300 0.180 0.000 0.889 180 M CB 2.484 35.152 32.600 0.112 0.000 1.728 180 M HN -0.040 nan 8.290 nan 0.000 0.458 181 F N -0.964 119.031 119.950 0.075 0.000 2.643 181 F HA 0.864 5.391 4.527 0.001 0.000 0.314 181 F C -1.558 174.292 175.800 0.083 0.000 1.096 181 F CA -1.120 56.924 58.000 0.074 0.000 0.953 181 F CB 1.001 40.048 39.000 0.079 0.000 1.345 181 F HN 0.489 nan 8.300 nan 0.000 0.468 182 c N 2.026 120.729 118.600 0.172 0.000 2.435 182 c HA 0.934 5.505 4.570 0.001 0.000 0.333 182 c C -0.106 174.136 174.090 0.254 0.000 1.202 182 c CA -0.273 56.109 56.329 0.089 0.000 1.830 182 c CB 0.688 43.235 42.510 0.062 0.000 2.326 182 c HN 1.036 nan 8.230 nan 0.000 0.507 183 A N 2.347 125.320 122.820 0.255 0.000 2.446 183 A HA 0.659 4.979 4.320 0.001 0.000 0.282 183 A C -1.187 176.432 177.584 0.058 0.000 1.102 183 A CA -0.399 51.729 52.037 0.150 0.000 0.737 183 A CB 0.236 19.259 19.000 0.039 0.000 1.212 183 A HN 0.793 nan 8.150 nan 0.000 0.434 184 Y N 1.871 122.201 120.300 0.050 0.000 2.411 184 Y HA 0.213 4.764 4.550 0.001 0.000 0.333 184 Y C 1.378 177.291 175.900 0.022 0.000 1.186 184 Y CA -0.057 58.063 58.100 0.034 0.000 1.381 184 Y CB 0.614 39.090 38.460 0.028 0.000 1.273 184 Y HN 0.625 nan 8.280 nan 0.000 0.546 185 L N 1.411 122.726 121.223 0.153 0.000 2.217 185 L HA -0.136 4.205 4.340 0.001 0.000 0.211 185 L C 2.146 179.059 176.870 0.072 0.000 1.107 185 L CA 1.180 56.067 54.840 0.077 0.000 0.783 185 L CB -0.356 41.733 42.059 0.051 0.000 0.919 185 L HN 0.759 nan 8.230 nan 0.000 0.442 186 E N 0.520 120.780 120.200 0.101 0.000 2.418 186 E HA 0.098 4.448 4.350 0.001 0.000 0.197 186 E C 0.784 177.413 176.600 0.048 0.000 1.026 186 E CA 0.491 56.924 56.400 0.055 0.000 0.862 186 E CB -0.034 29.685 29.700 0.031 0.000 0.799 186 E HN 0.215 nan 8.360 nan 0.000 0.518 187 G N 1.935 110.787 108.800 0.085 0.000 3.295 187 G HA2 -0.249 3.711 3.960 0.001 0.000 0.686 187 G HA3 -0.249 3.711 3.960 0.001 0.000 0.686 187 G C -0.781 174.158 174.900 0.066 0.000 0.958 187 G CA -0.285 44.861 45.100 0.077 0.000 0.787 187 G HN 0.274 nan 8.290 nan 0.000 0.523 188 K N 0.717 121.185 120.400 0.113 0.000 6.011 188 K HA -0.062 4.259 4.320 0.001 0.000 0.669 188 K C -0.368 176.347 176.600 0.192 0.000 2.113 188 K CA 1.552 57.939 56.287 0.168 0.000 1.547 188 K CB -0.125 32.531 32.500 0.259 0.000 1.839 188 K HN 0.970 nan 8.250 nan 0.000 0.287 189 D N 0.147 120.619 120.400 0.121 0.000 2.694 189 D HA 0.339 4.979 4.640 0.001 0.000 0.260 189 D C -1.449 174.899 176.300 0.079 0.000 1.250 189 D CA -0.189 53.874 54.000 0.104 0.000 0.763 189 D CB 1.796 42.644 40.800 0.080 0.000 1.311 189 D HN 0.357 nan 8.370 nan 0.000 0.420 190 S N -0.163 115.596 115.700 0.098 0.000 2.503 190 S HA 0.829 5.300 4.470 0.001 0.000 0.301 190 S C -0.366 174.262 174.600 0.047 0.000 1.087 190 S CA -0.527 57.725 58.200 0.086 0.000 1.042 190 S CB 1.146 64.426 63.200 0.133 0.000 1.043 190 S HN 1.233 nan 8.310 nan 0.000 0.489 191 c N 2.433 121.063 118.600 0.050 0.000 3.220 191 c HA 0.405 4.975 4.570 0.001 0.000 0.446 191 c C 0.099 174.229 174.090 0.066 0.000 0.915 191 c CA -0.389 55.965 56.329 0.041 0.000 1.200 191 c CB -0.855 41.667 42.510 0.019 0.000 1.642 191 c HN 1.224 nan 8.230 nan 0.000 0.634 192 Q N 2.138 122.000 119.800 0.103 0.000 2.177 192 Q HA -0.237 4.104 4.340 0.001 0.000 0.174 192 Q C 1.142 177.254 176.000 0.186 0.000 0.609 192 Q CA 2.046 57.941 55.803 0.155 0.000 1.453 192 Q CB -1.689 27.125 28.738 0.127 0.000 1.591 192 Q HN 1.601 nan 8.270 nan 0.000 0.818 193 G N 0.205 109.083 108.800 0.131 0.000 3.448 193 G HA2 0.337 4.297 3.960 0.001 0.000 0.261 193 G HA3 0.337 4.297 3.960 0.001 0.000 0.261 193 G C -0.636 174.366 174.900 0.169 0.000 1.173 193 G CA 0.363 45.529 45.100 0.111 0.000 0.835 193 G HN 0.264 nan 8.290 nan 0.000 0.534 194 D N -0.363 120.177 120.400 0.233 0.000 3.378 194 D HA -0.133 4.507 4.640 0.001 0.000 0.203 194 D C 0.124 176.557 176.300 0.222 0.000 1.141 194 D CA 0.056 54.219 54.000 0.271 0.000 0.822 194 D CB -1.309 39.681 40.800 0.317 0.000 0.626 194 D HN 0.109 nan 8.370 nan 0.000 0.307 195 S N 0.462 116.308 115.700 0.243 0.000 2.558 195 S HA 0.403 4.874 4.470 0.001 0.000 0.293 195 S C 1.739 176.442 174.600 0.171 0.000 1.292 195 S CA 1.145 59.530 58.200 0.307 0.000 1.063 195 S CB 1.105 64.616 63.200 0.520 0.000 0.831 195 S HN 1.010 nan 8.310 nan 0.000 0.499 196 G N 2.374 111.236 108.800 0.103 0.000 2.225 196 G HA2 -0.195 3.765 3.960 0.001 0.000 0.254 196 G HA3 -0.195 3.765 3.960 0.001 0.000 0.254 196 G C 0.419 175.369 174.900 0.083 0.000 0.988 196 G CA -0.096 45.015 45.100 0.018 0.000 0.625 196 G HN 1.132 nan 8.290 nan 0.000 0.527 197 G N 0.832 109.711 108.800 0.132 0.000 2.569 197 G HA2 0.559 4.520 3.960 0.001 0.000 0.249 197 G HA3 0.559 4.520 3.960 0.001 0.000 0.249 197 G C -1.856 173.124 174.900 0.134 0.000 1.216 197 G CA -0.314 44.870 45.100 0.141 0.000 0.845 197 G HN 0.286 nan 8.290 nan 0.000 0.568 198 P HA 0.277 nan 4.420 nan 0.000 0.274 198 P C -0.556 176.788 177.300 0.074 0.000 1.231 198 P CA -0.406 62.770 63.100 0.127 0.000 0.790 198 P CB 1.425 33.258 31.700 0.222 0.000 0.951 199 V N 3.137 123.074 119.914 0.039 0.000 2.357 199 V HA 0.202 4.322 4.120 0.001 0.000 0.281 199 V C -0.048 176.039 176.094 -0.010 0.000 1.015 199 V CA -0.616 61.668 62.300 -0.027 0.000 0.827 199 V CB 1.765 33.515 31.823 -0.121 0.000 1.018 199 V HN 0.217 nan 8.190 nan 0.000 0.432 200 V N 3.938 123.841 119.914 -0.019 0.000 2.370 200 V HA 0.466 4.587 4.120 0.001 0.000 0.283 200 V C -0.144 175.926 176.094 -0.041 0.000 1.023 200 V CA -0.296 61.972 62.300 -0.054 0.000 0.857 200 V CB 1.514 33.290 31.823 -0.078 0.000 0.985 200 V HN 0.964 nan 8.190 nan 0.000 0.443 201 c N 2.671 121.234 118.600 -0.060 0.000 2.396 201 c HA 0.531 5.101 4.570 0.001 0.000 0.321 201 c C 0.953 175.010 174.090 -0.055 0.000 1.233 201 c CA -0.834 55.461 56.329 -0.057 0.000 1.440 201 c CB 0.582 43.041 42.510 -0.085 0.000 2.110 201 c HN 0.984 nan 8.230 nan 0.000 0.473 202 S N 1.508 117.186 115.700 -0.037 0.000 3.559 202 S HA -0.110 4.360 4.470 0.001 0.000 0.369 202 S C 1.262 175.840 174.600 -0.036 0.000 0.987 202 S CA 1.653 59.835 58.200 -0.031 0.000 1.187 202 S CB -1.406 61.773 63.200 -0.035 0.000 0.914 202 S HN 2.399 nan 8.310 nan 0.000 0.480 203 G N -0.953 107.824 108.800 -0.037 0.000 2.162 203 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 203 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 203 G C -0.045 174.806 174.900 -0.083 0.000 0.976 203 G CA 1.086 46.158 45.100 -0.046 0.000 0.655 203 G HN 0.680 nan 8.290 nan 0.000 0.533 210 Q N 2.106 121.899 119.800 -0.012 0.000 2.391 210 Q HA 0.488 4.829 4.340 0.001 0.000 0.211 210 Q C 0.655 176.764 176.000 0.181 0.000 0.908 210 Q CA 0.860 56.664 55.803 0.003 0.000 0.920 210 Q CB 1.614 30.272 28.738 -0.134 0.000 1.056 210 Q HN 0.742 nan 8.270 nan 0.000 0.523 211 G N 0.168 109.107 108.800 0.232 0.000 2.642 211 G HA2 0.696 4.657 3.960 0.001 0.000 0.293 211 G HA3 0.696 4.657 3.960 0.001 0.000 0.293 211 G C -1.296 173.725 174.900 0.202 0.000 1.341 211 G CA -0.559 44.760 45.100 0.365 0.000 0.916 211 G HN 0.025 nan 8.290 nan 0.000 0.474 212 I N 0.790 121.487 120.570 0.212 0.000 2.478 212 I HA 0.204 4.375 4.170 0.001 0.000 0.287 212 I C -0.154 176.099 176.117 0.227 0.000 1.042 212 I CA -1.012 60.389 61.300 0.167 0.000 1.067 212 I CB 2.420 40.474 38.000 0.089 0.000 1.233 212 I HN 0.145 nan 8.210 nan 0.000 0.431 213 V N 5.205 125.277 119.914 0.263 0.000 2.441 213 V HA -0.059 4.061 4.120 0.001 0.000 0.279 213 V C 0.997 177.184 176.094 0.156 0.000 0.990 213 V CA 0.737 63.180 62.300 0.239 0.000 1.116 213 V CB 0.412 32.376 31.823 0.236 0.000 0.977 213 V HN 0.971 nan 8.190 nan 0.000 0.470 214 S N 5.633 121.361 115.700 0.045 0.000 2.583 214 S HA 0.287 4.757 4.470 0.001 0.000 0.203 214 S C 0.345 175.109 174.600 0.273 0.000 0.952 214 S CA 0.214 58.572 58.200 0.264 0.000 0.887 214 S CB 0.389 63.721 63.200 0.221 0.000 0.857 214 S HN 0.876 nan 8.310 nan 0.000 0.611 215 W N -0.357 120.823 121.300 -0.200 0.000 3.163 215 W HA 0.635 5.296 4.660 0.000 0.000 0.395 215 W C -0.678 175.664 176.519 -0.295 0.000 1.100 215 W CA -0.469 56.738 57.345 -0.230 0.000 1.134 215 W CB 0.342 29.669 29.460 -0.221 0.000 1.496 215 W HN 0.756 nan 8.180 nan 0.000 0.605 216 G N 0.972 109.766 108.800 -0.010 0.000 2.158 216 G HA2 0.333 4.293 3.960 0.001 0.000 0.238 216 G HA3 0.333 4.293 3.960 0.001 0.000 0.238 216 G C -1.343 173.637 174.900 0.134 0.000 1.723 216 G CA -0.167 44.809 45.100 -0.207 0.000 0.911 216 G HN 0.677 nan 8.290 nan 0.000 0.741 220 c N 0.169 118.801 118.600 0.053 0.000 3.208 220 c HA 0.794 5.364 4.570 0.001 0.000 0.250 220 c C -0.364 173.750 174.090 0.040 0.000 2.195 220 c CA -0.134 56.221 56.329 0.042 0.000 1.303 220 c CB -0.589 41.938 42.510 0.028 0.000 2.376 220 c HN 0.743 nan 8.230 nan 0.000 0.545 221 Q N 0.638 120.464 119.800 0.042 0.000 2.889 221 Q HA 0.188 4.529 4.340 0.001 0.000 0.262 221 Q C -1.093 174.920 176.000 0.020 0.000 0.966 221 Q CA -0.362 55.459 55.803 0.029 0.000 0.858 221 Q CB 0.755 29.510 28.738 0.028 0.000 1.845 221 Q HN 0.386 nan 8.270 nan 0.000 0.464 222 K N 2.119 122.525 120.400 0.011 0.000 2.412 222 K HA 0.128 4.448 4.320 0.001 0.000 0.284 222 K C -0.412 176.176 176.600 -0.020 0.000 1.046 222 K CA 0.508 56.798 56.287 0.004 0.000 0.999 222 K CB 0.083 32.585 32.500 0.003 0.000 0.941 222 K HN 0.682 nan 8.250 nan 0.000 0.474 223 N N 2.873 121.557 118.700 -0.026 0.000 2.741 223 N HA -0.148 4.592 4.740 0.001 0.000 0.250 223 N C -1.332 174.089 175.510 -0.148 0.000 1.115 223 N CA 0.896 53.903 53.050 -0.072 0.000 0.724 223 N CB -0.278 38.163 38.487 -0.077 0.000 1.090 223 N HN 0.562 nan 8.380 nan 0.000 0.558 224 K N 0.283 120.630 120.400 -0.089 0.000 2.592 224 K HA 0.376 4.696 4.320 0.001 0.000 0.212 224 K C -2.392 174.227 176.600 0.032 0.000 1.013 224 K CA -1.279 54.958 56.287 -0.082 0.000 1.034 224 K CB 1.995 34.497 32.500 0.002 0.000 1.292 224 K HN 0.059 nan 8.250 nan 0.000 0.521 225 P HA 0.101 nan 4.420 nan 0.000 0.275 225 P C 0.497 177.793 177.300 -0.008 0.000 1.266 225 P CA -0.275 62.853 63.100 0.047 0.000 0.793 225 P CB 0.669 32.395 31.700 0.042 0.000 1.074 226 G N -0.871 107.881 108.800 -0.080 0.000 2.507 226 G HA2 0.478 4.438 3.960 0.001 0.000 0.271 226 G HA3 0.478 4.438 3.960 0.001 0.000 0.271 226 G C -0.982 173.460 174.900 -0.764 0.000 1.189 226 G CA -0.413 44.450 45.100 -0.396 0.000 0.859 226 G HN 0.324 nan 8.290 nan 0.000 0.542 227 V N 1.297 120.478 119.914 -1.222 0.000 2.444 227 V HA 0.407 4.528 4.120 0.001 0.000 0.294 227 V C -1.194 174.150 176.094 -1.250 0.000 1.022 227 V CA -0.773 60.761 62.300 -1.276 0.000 0.850 227 V CB 0.756 31.510 31.823 -1.782 0.000 0.992 227 V HN 0.618 nan 8.190 nan 0.000 0.426 228 Y N 0.968 120.879 120.300 -0.649 0.000 2.429 228 Y HA 0.526 5.076 4.550 0.001 0.000 0.342 228 Y C 0.918 176.610 175.900 -0.347 0.000 1.004 228 Y CA -0.921 56.818 58.100 -0.601 0.000 1.075 228 Y CB 1.762 39.553 38.460 -1.114 0.000 1.214 228 Y HN 0.532 nan 8.280 nan 0.000 0.455 229 T N 3.102 117.685 114.554 0.048 0.000 2.799 229 T HA 0.053 4.403 4.350 0.001 0.000 0.296 229 T C 0.184 175.090 174.700 0.343 0.000 0.947 229 T CA -0.574 61.621 62.100 0.158 0.000 1.141 229 T CB 0.070 68.978 68.868 0.066 0.000 0.891 229 T HN 0.405 nan 8.240 nan 0.000 0.533 230 K N 4.438 125.108 120.400 0.450 0.000 2.083 230 K HA 0.144 4.464 4.320 0.001 0.000 0.246 230 K C 1.101 177.951 176.600 0.418 0.000 1.160 230 K CA -0.289 56.300 56.287 0.504 0.000 1.060 230 K CB -0.253 32.481 32.500 0.391 0.000 1.417 230 K HN 0.403 nan 8.250 nan 0.000 0.329 231 V N 2.735 122.872 119.914 0.373 0.000 2.453 231 V HA -0.377 3.743 4.120 0.001 0.000 0.252 231 V C 2.316 178.574 176.094 0.274 0.000 1.068 231 V CA 2.033 64.543 62.300 0.351 0.000 1.070 231 V CB -1.112 30.837 31.823 0.210 0.000 0.664 231 V HN 0.970 nan 8.190 nan 0.000 0.461 232 c N 0.067 118.751 118.600 0.139 0.000 2.437 232 c HA -0.026 4.545 4.570 0.001 0.000 0.283 232 c C 2.235 176.333 174.090 0.013 0.000 1.424 232 c CA 0.392 56.754 56.329 0.054 0.000 1.782 232 c CB -1.666 40.839 42.510 -0.008 0.000 1.833 232 c HN 0.578 nan 8.230 nan 0.000 0.532 233 N N 0.253 118.929 118.700 -0.040 0.000 2.457 233 N HA 0.022 4.763 4.740 0.001 0.000 0.180 233 N C 0.783 176.073 175.510 -0.367 0.000 1.050 233 N CA 1.094 53.978 53.050 -0.277 0.000 0.906 233 N CB -0.368 37.819 38.487 -0.501 0.000 0.968 233 N HN 0.754 nan 8.380 nan 0.000 0.445 234 Y N -0.898 119.472 120.300 0.116 0.000 2.481 234 Y HA 0.246 4.796 4.550 0.000 0.000 0.247 234 Y C 1.845 177.881 175.900 0.228 0.000 1.151 234 Y CA -0.245 57.986 58.100 0.219 0.000 1.238 234 Y CB 0.260 38.883 38.460 0.271 0.000 1.179 234 Y HN -0.204 nan 8.280 nan 0.000 0.524 235 V N -0.852 119.190 119.914 0.213 0.000 2.407 235 V HA -0.273 3.848 4.120 0.001 0.000 0.248 235 V C 2.042 178.193 176.094 0.096 0.000 1.055 235 V CA 2.347 64.726 62.300 0.132 0.000 1.049 235 V CB -0.625 31.237 31.823 0.066 0.000 0.662 235 V HN 0.358 nan 8.190 nan 0.000 0.455 236 S N -1.333 114.432 115.700 0.109 0.000 2.383 236 S HA -0.235 4.235 4.470 0.001 0.000 0.227 236 S C 1.499 176.169 174.600 0.115 0.000 1.026 236 S CA 1.649 59.899 58.200 0.084 0.000 0.981 236 S CB -0.450 62.797 63.200 0.078 0.000 0.818 236 S HN 0.801 nan 8.310 nan 0.000 0.472 237 W N 2.424 123.761 121.300 0.062 0.000 2.358 237 W HA -0.017 4.643 4.660 0.001 0.000 0.303 237 W C 1.652 178.182 176.519 0.019 0.000 1.208 237 W CA 0.876 58.265 57.345 0.074 0.000 1.274 237 W CB -0.501 29.085 29.460 0.210 0.000 1.138 237 W HN 0.179 nan 8.180 nan 0.000 0.515 238 I N 0.845 121.336 120.570 -0.132 0.000 2.179 238 I HA -0.349 3.822 4.170 0.001 0.000 0.242 238 I C 2.397 178.253 176.117 -0.435 0.000 1.088 238 I CA 1.792 62.846 61.300 -0.412 0.000 1.357 238 I CB -0.665 37.260 38.000 -0.125 0.000 1.051 238 I HN -0.074 nan 8.210 nan 0.000 0.409 239 K N 0.169 120.421 120.400 -0.247 0.000 2.097 239 K HA -0.248 4.073 4.320 0.001 0.000 0.206 239 K C 2.149 178.597 176.600 -0.254 0.000 1.049 239 K CA 1.431 57.581 56.287 -0.228 0.000 0.933 239 K CB -0.185 32.242 32.500 -0.121 0.000 0.717 239 K HN 0.196 nan 8.250 nan 0.000 0.442 240 Q N 0.894 120.554 119.800 -0.232 0.000 2.079 240 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 240 Q C 1.759 177.582 176.000 -0.296 0.000 0.974 240 Q CA 2.073 57.755 55.803 -0.201 0.000 0.840 240 Q CB -0.382 28.288 28.738 -0.113 0.000 0.898 240 Q HN 0.124 nan 8.270 nan 0.000 0.430 241 T N 0.861 115.121 114.554 -0.490 0.000 2.777 241 T HA -0.028 4.322 4.350 0.001 0.000 0.266 241 T C 1.765 176.123 174.700 -0.571 0.000 1.040 241 T CA 1.371 63.140 62.100 -0.552 0.000 1.141 241 T CB -0.228 68.085 68.868 -0.925 0.000 0.868 241 T HN 0.259 nan 8.240 nan 0.000 0.444 242 I N 1.224 121.310 120.570 -0.807 0.000 2.226 242 I HA -0.169 4.002 4.170 0.001 0.000 0.245 242 I C 2.816 178.658 176.117 -0.459 0.000 1.100 242 I CA 1.066 61.707 61.300 -1.100 0.000 1.374 242 I CB -0.362 36.889 38.000 -1.249 0.000 1.057 242 I HN 0.197 nan 8.210 nan 0.000 0.413 243 A N -0.486 122.151 122.820 -0.305 0.000 2.067 243 A HA -0.111 4.210 4.320 0.001 0.000 0.219 243 A C 2.260 179.802 177.584 -0.070 0.000 1.158 243 A CA 1.653 53.607 52.037 -0.137 0.000 0.661 243 A CB -0.327 18.602 19.000 -0.119 0.000 0.801 243 A HN 0.391 nan 8.150 nan 0.000 0.452 244 S N -0.095 115.551 115.700 -0.090 0.000 2.556 244 S HA 0.162 4.632 4.470 0.001 0.000 0.216 244 S C 0.519 175.134 174.600 0.025 0.000 0.970 244 S CA -0.445 57.736 58.200 -0.031 0.000 0.912 244 S CB -0.027 63.144 63.200 -0.048 0.000 0.790 244 S HN 0.575 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.748 118.700 0.079 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.174 53.050 0.207 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