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 3ljo_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 0.000 176.105 176.117 -0.021 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 16 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 17 V N 4.132 124.048 119.914 0.002 0.000 2.394 17 V HA 0.713 4.816 4.120 -0.027 0.000 0.282 17 V C 1.117 177.213 176.094 0.004 0.000 1.031 17 V CA 0.501 62.799 62.300 -0.003 0.000 0.881 17 V CB 1.248 33.076 31.823 0.007 0.000 0.982 17 V HN 1.151 nan 8.190 nan 0.000 0.451 18 G N 3.519 112.315 108.800 -0.006 0.000 2.143 18 G HA2 -0.148 3.796 3.960 -0.027 0.000 0.248 18 G HA3 -0.148 3.796 3.960 -0.027 0.000 0.248 18 G C 0.480 175.389 174.900 0.016 0.000 0.991 18 G CA 0.237 45.331 45.100 -0.009 0.000 0.689 18 G HN 1.276 nan 8.290 nan 0.000 0.522 19 G N -0.611 108.201 108.800 0.020 0.000 2.695 19 G HA2 0.861 4.805 3.960 -0.027 0.000 0.213 19 G HA3 0.861 4.805 3.960 -0.027 0.000 0.213 19 G C -0.322 174.652 174.900 0.123 0.000 1.406 19 G CA -0.268 44.858 45.100 0.044 0.000 1.049 19 G HN 1.378 nan 8.290 nan 0.000 0.573 20 Y N -3.308 116.969 120.300 -0.039 0.000 2.597 20 Y HA 0.630 5.163 4.550 -0.028 0.000 0.340 20 Y C -0.219 175.651 175.900 -0.051 0.000 1.097 20 Y CA -1.488 56.589 58.100 -0.039 0.000 1.037 20 Y CB 0.394 38.834 38.460 -0.032 0.000 1.305 20 Y HN 0.420 nan 8.280 nan 0.000 0.463 21 T N 1.725 116.316 114.554 0.060 0.000 2.829 21 T HA 0.028 4.361 4.350 -0.027 0.000 0.293 21 T C 0.910 175.610 174.700 0.000 0.000 0.970 21 T CA 0.037 62.126 62.100 -0.018 0.000 1.168 21 T CB 0.096 68.982 68.868 0.030 0.000 0.911 21 T HN 0.922 nan 8.240 nan 0.000 0.535 22 c N 2.745 121.255 118.600 -0.151 0.000 2.429 22 c HA 0.305 4.859 4.570 -0.027 0.000 0.277 22 c C 1.719 175.820 174.090 0.018 0.000 1.262 22 c CA 0.467 56.734 56.329 -0.103 0.000 1.733 22 c CB -1.681 40.705 42.510 -0.206 0.000 2.010 22 c HN 1.272 nan 8.230 nan 0.000 0.483 23 G N -0.503 108.294 108.800 -0.005 0.000 2.911 23 G HA2 0.390 4.333 3.960 -0.027 0.000 0.686 23 G HA3 0.390 4.333 3.960 -0.027 0.000 0.686 23 G C -0.434 174.462 174.900 -0.006 0.000 1.136 23 G CA -0.483 44.623 45.100 0.010 0.000 0.764 23 G HN 1.065 nan 8.290 nan 0.000 0.626 24 A N 1.692 124.519 122.820 0.011 0.000 2.548 24 A HA 0.524 4.828 4.320 -0.027 0.000 0.247 24 A C 1.388 178.975 177.584 0.006 0.000 1.067 24 A CA 1.246 53.294 52.037 0.018 0.000 0.757 24 A CB -0.506 18.512 19.000 0.030 0.000 0.996 24 A HN 2.210 nan 8.150 nan 0.000 0.504 25 N N 0.278 118.978 118.700 0.001 0.000 2.741 25 N HA -0.237 4.487 4.740 -0.027 0.000 0.251 25 N C 0.791 176.280 175.510 -0.035 0.000 1.112 25 N CA 1.235 54.278 53.050 -0.011 0.000 0.750 25 N CB -1.661 36.832 38.487 0.010 0.000 1.119 25 N HN 0.959 nan 8.380 nan 0.000 0.561 26 T N -4.132 110.393 114.554 -0.049 0.000 3.085 26 T HA 0.139 4.472 4.350 -0.027 0.000 0.263 26 T C 0.666 175.307 174.700 -0.099 0.000 1.127 26 T CA 0.619 62.692 62.100 -0.045 0.000 1.103 26 T CB 0.375 69.231 68.868 -0.020 0.000 0.921 26 T HN 0.079 nan 8.240 nan 0.000 0.510 27 V N 3.397 123.188 119.914 -0.205 0.000 2.326 27 V HA 0.294 4.398 4.120 -0.027 0.000 0.254 27 V C -1.743 174.030 176.094 -0.534 0.000 1.022 27 V CA -1.585 60.434 62.300 -0.468 0.000 1.074 27 V CB 1.009 32.529 31.823 -0.506 0.000 1.305 27 V HN 0.202 nan 8.190 nan 0.000 0.506 28 P HA -0.099 nan 4.420 nan 0.000 0.234 28 P C 0.940 178.204 177.300 -0.060 0.000 1.167 28 P CA 0.937 63.969 63.100 -0.114 0.000 0.763 28 P CB 0.009 31.712 31.700 0.006 0.000 0.835 29 Y N -1.538 118.789 120.300 0.045 0.000 2.482 29 Y HA 0.377 4.957 4.550 0.051 0.000 0.270 29 Y C 1.143 177.083 175.900 0.066 0.000 1.152 29 Y CA -0.995 57.137 58.100 0.054 0.000 1.292 29 Y CB -1.130 37.356 38.460 0.045 0.000 1.070 29 Y HN -0.165 nan 8.280 nan 0.000 0.528 30 Q N 2.966 122.651 119.800 -0.191 0.000 2.286 30 Q HA 0.387 4.711 4.340 -0.027 0.000 0.267 30 Q C -0.454 175.636 176.000 0.150 0.000 1.028 30 Q CA -0.427 55.359 55.803 -0.028 0.000 0.901 30 Q CB 1.100 29.715 28.738 -0.204 0.000 1.183 30 Q HN 0.360 nan 8.270 nan 0.000 0.392 31 V N 1.187 121.224 119.914 0.205 0.000 2.919 31 V HA 0.838 4.942 4.120 -0.027 0.000 0.316 31 V C -0.567 175.680 176.094 0.255 0.000 1.077 31 V CA -0.645 61.771 62.300 0.194 0.000 0.977 31 V CB 1.958 33.840 31.823 0.097 0.000 1.039 31 V HN 0.756 nan 8.190 nan 0.000 0.441 32 S N 3.325 119.070 115.700 0.075 0.000 2.437 32 S HA 0.686 5.140 4.470 -0.027 0.000 0.305 32 S C -0.636 173.827 174.600 -0.229 0.000 1.109 32 S CA -0.750 57.412 58.200 -0.063 0.000 1.099 32 S CB 0.565 63.509 63.200 -0.427 0.000 1.004 32 S HN 0.793 nan 8.310 nan 0.000 0.475 33 L N 5.310 126.274 121.223 -0.431 0.000 2.276 33 L HA 0.512 4.836 4.340 -0.027 0.000 0.286 33 L C 0.765 177.178 176.870 -0.762 0.000 1.061 33 L CA -0.624 53.823 54.840 -0.656 0.000 0.807 33 L CB 0.791 42.252 42.059 -0.996 0.000 1.177 33 L HN 0.700 nan 8.230 nan 0.000 0.429 38 G N 0.648 109.355 108.800 -0.155 0.000 2.176 38 G HA2 -0.132 3.812 3.960 -0.027 0.000 0.253 38 G HA3 -0.132 3.812 3.960 -0.027 0.000 0.253 38 G C -0.148 174.855 174.900 0.171 0.000 0.979 38 G CA 0.904 46.012 45.100 0.013 0.000 0.641 38 G HN 2.146 nan 8.290 nan 0.000 0.530 39 Y N -3.217 117.055 120.300 -0.047 0.000 2.717 39 Y HA 0.635 5.169 4.550 -0.026 0.000 0.345 39 Y C -0.535 175.365 175.900 -0.001 0.000 1.187 39 Y CA -1.429 56.650 58.100 -0.036 0.000 1.128 39 Y CB 0.056 38.493 38.460 -0.038 0.000 1.360 39 Y HN 0.526 nan 8.280 nan 0.000 0.467 40 H N 2.723 121.770 119.070 -0.037 0.000 2.848 40 H HA 0.372 4.910 4.556 -0.030 0.000 0.317 40 H C -0.055 175.279 175.328 0.009 0.000 1.046 40 H CA 0.401 56.356 56.048 -0.154 0.000 1.470 40 H CB 0.577 30.218 29.762 -0.203 0.000 1.483 40 H HN 0.665 nan 8.280 nan 0.000 0.548 41 F N 1.175 120.685 119.950 -0.732 0.000 2.831 41 F HA 0.447 4.960 4.527 -0.024 0.000 0.334 41 F C -0.535 174.992 175.800 -0.456 0.000 1.071 41 F CA -0.726 57.005 58.000 -0.449 0.000 1.172 41 F CB 0.005 38.799 39.000 -0.344 0.000 1.054 41 F HN 0.475 nan 8.300 nan 0.000 0.572 42 c N 0.492 118.391 118.600 -1.169 0.000 3.312 42 c HA 0.742 5.296 4.570 -0.027 0.000 0.332 42 c C 0.607 174.454 174.090 -0.405 0.000 1.340 42 c CA -0.571 55.401 56.329 -0.595 0.000 1.265 42 c CB 1.158 43.353 42.510 -0.524 0.000 1.563 42 c HN 0.699 nan 8.230 nan 0.000 0.471 43 G N -0.024 108.753 108.800 -0.038 0.000 2.531 43 G HA2 0.809 4.753 3.960 -0.027 0.000 0.313 43 G HA3 0.809 4.753 3.960 -0.027 0.000 0.313 43 G C -0.251 174.660 174.900 0.018 0.000 1.238 43 G CA 0.227 45.395 45.100 0.113 0.000 0.994 43 G HN 1.433 nan 8.290 nan 0.000 0.493 44 G N -1.847 107.001 108.800 0.080 0.000 2.559 44 G HA2 0.524 4.468 3.960 -0.027 0.000 0.291 44 G HA3 0.524 4.468 3.960 -0.027 0.000 0.291 44 G C -1.386 173.597 174.900 0.138 0.000 1.424 44 G CA -0.324 44.822 45.100 0.076 0.000 0.786 44 G HN 0.852 nan 8.290 nan 0.000 0.485 45 S N -0.435 115.353 115.700 0.146 0.000 2.561 45 S HA 0.481 4.935 4.470 -0.027 0.000 0.303 45 S C -0.702 174.003 174.600 0.174 0.000 1.110 45 S CA -0.486 57.834 58.200 0.201 0.000 1.034 45 S CB 1.661 64.964 63.200 0.170 0.000 1.010 45 S HN 0.711 nan 8.310 nan 0.000 0.482 46 L N 4.934 126.275 121.223 0.198 0.000 2.418 46 L HA 0.398 4.722 4.340 -0.027 0.000 0.274 46 L C 0.588 177.546 176.870 0.146 0.000 1.135 46 L CA 0.425 55.365 54.840 0.166 0.000 0.870 46 L CB 0.097 42.253 42.059 0.162 0.000 1.154 46 L HN 0.817 nan 8.230 nan 0.000 0.462 47 I N 0.702 121.356 120.570 0.140 0.000 4.288 47 I HA 0.453 4.606 4.170 -0.027 0.000 0.331 47 I C -0.186 175.993 176.117 0.103 0.000 1.322 47 I CA -0.269 61.090 61.300 0.099 0.000 1.149 47 I CB 0.057 38.105 38.000 0.079 0.000 1.112 47 I HN 0.673 nan 8.210 nan 0.000 0.403 48 N N -0.225 118.564 118.700 0.147 0.000 3.308 48 N HA 0.139 4.863 4.740 -0.027 0.000 0.276 48 N C 0.418 176.013 175.510 0.142 0.000 1.533 48 N CA -0.084 53.047 53.050 0.135 0.000 0.878 48 N CB 0.519 39.090 38.487 0.141 0.000 1.566 48 N HN -0.095 nan 8.380 nan 0.000 0.546 49 S N -1.578 114.191 115.700 0.114 0.000 2.474 49 S HA -0.128 4.326 4.470 -0.027 0.000 0.235 49 S C 0.591 175.229 174.600 0.063 0.000 0.997 49 S CA 1.015 59.264 58.200 0.081 0.000 0.949 49 S CB -0.543 62.693 63.200 0.060 0.000 0.766 49 S HN 0.630 nan 8.310 nan 0.000 0.517 50 Q N -1.129 118.730 119.800 0.099 0.000 2.164 50 Q HA 0.305 4.629 4.340 -0.027 0.000 0.226 50 Q C -1.287 174.566 176.000 -0.244 0.000 0.813 50 Q CA -0.252 55.510 55.803 -0.068 0.000 0.978 50 Q CB 0.628 29.308 28.738 -0.097 0.000 1.149 50 Q HN 0.617 nan 8.270 nan 0.000 0.489 51 W N 0.284 121.593 121.300 0.015 0.000 2.998 51 W HA 0.538 5.183 4.660 -0.026 0.000 0.335 51 W C -0.946 175.589 176.519 0.027 0.000 1.110 51 W CA -0.634 56.719 57.345 0.013 0.000 1.230 51 W CB 1.446 30.906 29.460 -0.001 0.000 1.405 51 W HN -0.345 nan 8.180 nan 0.000 0.493 52 V N 3.185 123.261 119.914 0.270 0.000 2.628 52 V HA 0.572 4.676 4.120 -0.027 0.000 0.306 52 V C -0.593 175.620 176.094 0.199 0.000 1.045 52 V CA -1.146 61.265 62.300 0.186 0.000 0.905 52 V CB 1.856 33.743 31.823 0.106 0.000 0.997 52 V HN 0.278 nan 8.190 nan 0.000 0.436 53 V N 3.271 123.278 119.914 0.156 0.000 2.398 53 V HA 0.701 4.805 4.120 -0.027 0.000 0.286 53 V C 0.161 176.313 176.094 0.096 0.000 1.026 53 V CA 0.208 62.590 62.300 0.136 0.000 0.868 53 V CB 1.564 33.459 31.823 0.120 0.000 0.982 53 V HN 0.968 nan 8.190 nan 0.000 0.443 54 S N 2.908 118.650 115.700 0.070 0.000 2.840 54 S HA 0.864 5.317 4.470 -0.027 0.000 0.307 54 S C -0.528 174.057 174.600 -0.026 0.000 1.180 54 S CA 0.021 58.231 58.200 0.016 0.000 0.846 54 S CB 1.756 64.951 63.200 -0.008 0.000 1.233 54 S HN 1.066 nan 8.310 nan 0.000 0.548 55 A N 0.806 123.567 122.820 -0.098 0.000 2.331 55 A HA 0.685 4.989 4.320 -0.027 0.000 0.283 55 A C 1.217 178.670 177.584 -0.218 0.000 1.142 55 A CA 0.222 52.155 52.037 -0.174 0.000 0.812 55 A CB 0.190 19.008 19.000 -0.304 0.000 1.074 55 A HN 1.290 nan 8.150 nan 0.000 0.497 56 A N 1.503 124.137 122.820 -0.311 0.000 1.978 56 A HA -0.191 4.113 4.320 -0.027 0.000 0.220 56 A C 1.759 179.102 177.584 -0.403 0.000 1.170 56 A CA 1.843 53.575 52.037 -0.508 0.000 0.636 56 A CB -0.967 17.294 19.000 -1.233 0.000 0.810 56 A HN 1.097 nan 8.150 nan 0.000 0.448 57 H N -2.302 116.615 119.070 -0.255 0.000 2.559 57 H HA 0.012 4.552 4.556 -0.027 0.000 0.273 57 H C 1.211 176.593 175.328 0.089 0.000 1.000 57 H CA 1.124 57.181 56.048 0.014 0.000 1.195 57 H CB -0.585 29.255 29.762 0.130 0.000 1.368 57 H HN 0.403 nan 8.280 nan 0.000 0.592 58 c N 1.121 119.613 118.600 -0.181 0.000 2.626 58 c HA 0.084 4.637 4.570 -0.027 0.000 0.266 58 c C 0.896 175.078 174.090 0.154 0.000 1.317 58 c CA -0.604 55.736 56.329 0.018 0.000 1.716 58 c CB -2.334 40.138 42.510 -0.064 0.000 1.819 58 c HN 0.565 nan 8.230 nan 0.000 0.578 59 Y N 3.755 124.058 120.300 0.006 0.000 2.511 59 Y HA 0.350 4.882 4.550 -0.030 0.000 0.332 59 Y C 0.517 176.405 175.900 -0.020 0.000 1.177 59 Y CA 0.688 58.795 58.100 0.012 0.000 1.422 59 Y CB 0.140 38.600 38.460 -0.000 0.000 1.271 59 Y HN 0.467 nan 8.280 nan 0.000 0.550 60 K N 2.094 121.894 120.400 -1.000 0.000 2.615 60 K HA 0.507 4.811 4.320 -0.027 0.000 0.291 60 K C -1.423 174.620 176.600 -0.929 0.000 1.017 60 K CA -1.018 54.676 56.287 -0.989 0.000 0.882 60 K CB 0.856 32.981 32.500 -0.626 0.000 1.522 60 K HN 0.466 nan 8.250 nan 0.000 0.412 61 S N -0.504 114.855 115.700 -0.569 0.000 2.593 61 S HA 0.481 4.935 4.470 -0.027 0.000 0.269 61 S C 0.741 175.190 174.600 -0.251 0.000 1.334 61 S CA 0.676 58.693 58.200 -0.306 0.000 1.015 61 S CB 0.782 63.879 63.200 -0.171 0.000 0.912 61 S HN 1.186 nan 8.310 nan 0.000 0.541 62 G N 1.206 109.910 108.800 -0.160 0.000 2.182 62 G HA2 -0.216 3.727 3.960 -0.027 0.000 0.248 62 G HA3 -0.216 3.727 3.960 -0.027 0.000 0.248 62 G C -0.074 174.751 174.900 -0.124 0.000 1.042 62 G CA -0.342 44.679 45.100 -0.131 0.000 0.775 62 G HN 0.620 nan 8.290 nan 0.000 0.501 63 I N 0.465 120.978 120.570 -0.095 0.000 2.416 63 I HA 0.231 4.385 4.170 -0.027 0.000 0.288 63 I C 0.763 176.852 176.117 -0.048 0.000 1.051 63 I CA 0.011 61.297 61.300 -0.023 0.000 1.375 63 I CB 1.342 39.363 38.000 0.034 0.000 1.407 63 I HN 0.243 nan 8.210 nan 0.000 0.516 64 Q N 5.929 125.688 119.800 -0.068 0.000 2.325 64 Q HA 0.409 4.733 4.340 -0.027 0.000 0.262 64 Q C -1.319 174.597 176.000 -0.139 0.000 0.968 64 Q CA -0.701 55.036 55.803 -0.109 0.000 0.877 64 Q CB 1.885 30.525 28.738 -0.163 0.000 1.253 64 Q HN 0.492 nan 8.270 nan 0.000 0.448 65 V N 5.203 125.059 119.914 -0.097 0.000 2.461 65 V HA 0.350 4.453 4.120 -0.027 0.000 0.275 65 V C -0.047 176.009 176.094 -0.065 0.000 1.047 65 V CA -0.220 62.028 62.300 -0.086 0.000 0.955 65 V CB 1.065 32.863 31.823 -0.042 0.000 0.988 65 V HN 0.712 nan 8.190 nan 0.000 0.471 66 R N 5.233 125.675 120.500 -0.097 0.000 2.320 66 R HA 0.612 4.935 4.340 -0.027 0.000 0.319 66 R C -1.195 175.140 176.300 0.058 0.000 0.969 66 R CA -0.585 55.500 56.100 -0.026 0.000 0.857 66 R CB 1.210 31.357 30.300 -0.257 0.000 1.160 66 R HN 0.508 nan 8.270 nan 0.000 0.491 70 E N 0.569 120.871 120.200 0.169 0.000 2.331 70 E HA 0.362 4.695 4.350 -0.027 0.000 0.272 70 E C 0.108 176.895 176.600 0.312 0.000 1.036 70 E CA -0.091 56.425 56.400 0.193 0.000 0.864 70 E CB 2.470 32.206 29.700 0.061 0.000 1.035 70 E HN 0.222 nan 8.360 nan 0.000 0.408 71 D N 0.996 121.546 120.400 0.250 0.000 3.137 71 D HA -0.066 4.558 4.640 -0.027 0.000 0.236 71 D C -0.023 176.476 176.300 0.332 0.000 1.557 71 D CA -0.107 54.065 54.000 0.288 0.000 1.305 71 D CB 0.237 41.122 40.800 0.141 0.000 1.065 71 D HN 0.232 nan 8.370 nan 0.000 0.290 72 N N 1.149 119.953 118.700 0.174 0.000 2.405 72 N HA 0.052 4.775 4.740 -0.027 0.000 0.260 72 N C 1.115 176.644 175.510 0.031 0.000 1.152 72 N CA -0.013 53.113 53.050 0.126 0.000 0.948 72 N CB 0.445 38.980 38.487 0.081 0.000 1.111 72 N HN 0.436 nan 8.380 nan 0.000 0.485 73 I N 0.319 120.829 120.570 -0.099 0.000 3.291 73 I HA 0.052 4.206 4.170 -0.027 0.000 0.279 73 I C 0.557 176.598 176.117 -0.127 0.000 1.294 73 I CA 0.567 61.702 61.300 -0.274 0.000 1.428 73 I CB -0.073 37.517 38.000 -0.683 0.000 1.070 73 I HN 0.212 nan 8.210 nan 0.000 0.478 74 N N 0.920 119.591 118.700 -0.047 0.000 2.236 74 N HA 0.256 4.979 4.740 -0.027 0.000 0.196 74 N C -0.404 175.116 175.510 0.016 0.000 1.114 74 N CA 0.268 53.311 53.050 -0.012 0.000 0.859 74 N CB 1.793 40.282 38.487 0.003 0.000 0.982 74 N HN 0.183 nan 8.380 nan 0.000 0.493 75 V N 1.196 121.126 119.914 0.026 0.000 2.686 75 V HA 0.271 4.374 4.120 -0.027 0.000 0.306 75 V C -0.009 176.112 176.094 0.044 0.000 1.065 75 V CA -0.863 61.458 62.300 0.034 0.000 0.894 75 V CB 2.764 34.605 31.823 0.031 0.000 1.004 75 V HN -0.275 nan 8.190 nan 0.000 0.424 76 V N 4.438 124.375 119.914 0.039 0.000 2.397 76 V HA 0.173 4.277 4.120 -0.027 0.000 0.262 76 V C 1.044 177.138 176.094 -0.001 0.000 1.047 76 V CA 0.368 62.678 62.300 0.016 0.000 1.003 76 V CB 0.395 32.209 31.823 -0.015 0.000 1.037 76 V HN 1.010 nan 8.190 nan 0.000 0.480 77 E N 3.372 123.574 120.200 0.002 0.000 2.431 77 E HA 0.374 4.708 4.350 -0.027 0.000 0.200 77 E C 0.987 177.581 176.600 -0.009 0.000 0.995 77 E CA 0.467 56.870 56.400 0.005 0.000 0.915 77 E CB 0.835 30.549 29.700 0.023 0.000 0.930 77 E HN 0.946 nan 8.360 nan 0.000 0.496 78 G N 1.474 110.257 108.800 -0.029 0.000 2.697 78 G HA2 -0.176 3.768 3.960 -0.027 0.000 0.686 78 G HA3 -0.176 3.768 3.960 -0.027 0.000 0.686 78 G C -0.054 174.830 174.900 -0.025 0.000 1.179 78 G CA -0.391 44.687 45.100 -0.036 0.000 0.765 78 G HN 0.090 nan 8.290 nan 0.000 0.649 79 N N -1.500 117.179 118.700 -0.036 0.000 2.980 79 N HA -0.139 4.585 4.740 -0.027 0.000 0.213 79 N C 0.461 175.956 175.510 -0.025 0.000 0.892 79 N CA 1.948 54.986 53.050 -0.020 0.000 1.025 79 N CB -0.937 37.553 38.487 0.005 0.000 1.030 79 N HN 0.956 nan 8.380 nan 0.000 0.585 80 E N 1.430 121.594 120.200 -0.061 0.000 2.398 80 E HA 0.251 4.585 4.350 -0.027 0.000 0.263 80 E C 0.180 176.700 176.600 -0.134 0.000 1.046 80 E CA 0.576 56.933 56.400 -0.071 0.000 0.908 80 E CB 0.508 30.096 29.700 -0.187 0.000 0.963 80 E HN 0.148 nan 8.360 nan 0.000 0.431 81 Q N 1.861 121.655 119.800 -0.011 0.000 2.292 81 Q HA 0.369 4.693 4.340 -0.027 0.000 0.270 81 Q C -1.220 174.918 176.000 0.231 0.000 1.024 81 Q CA -0.658 55.145 55.803 -0.000 0.000 0.768 81 Q CB 1.301 30.053 28.738 0.024 0.000 1.250 81 Q HN 0.365 nan 8.270 nan 0.000 0.447 82 F N 3.460 123.390 119.950 -0.033 0.000 2.385 82 F HA 0.545 5.054 4.527 -0.029 0.000 0.360 82 F C 0.021 175.797 175.800 -0.040 0.000 1.122 82 F CA -1.283 56.692 58.000 -0.042 0.000 1.090 82 F CB 0.551 39.525 39.000 -0.044 0.000 1.150 82 F HN 0.341 nan 8.300 nan 0.000 0.472 83 I N 1.904 122.549 120.570 0.125 0.000 2.534 83 I HA 0.234 4.388 4.170 -0.027 0.000 0.288 83 I C -0.066 176.050 176.117 -0.002 0.000 1.077 83 I CA -0.599 60.727 61.300 0.043 0.000 1.051 83 I CB 2.132 40.141 38.000 0.015 0.000 1.234 83 I HN 0.301 nan 8.210 nan 0.000 0.425 84 S N 3.763 119.454 115.700 -0.014 0.000 2.562 84 S HA 0.383 4.837 4.470 -0.027 0.000 0.281 84 S C 0.420 174.986 174.600 -0.057 0.000 1.333 84 S CA -0.616 57.562 58.200 -0.037 0.000 1.052 84 S CB 1.024 64.204 63.200 -0.033 0.000 0.884 84 S HN 0.686 nan 8.310 nan 0.000 0.506 85 A N 2.255 125.039 122.820 -0.060 0.000 2.440 85 A HA 0.364 4.668 4.320 -0.027 0.000 0.251 85 A C 1.270 178.809 177.584 -0.075 0.000 1.089 85 A CA -0.121 51.872 52.037 -0.074 0.000 0.779 85 A CB 0.093 19.065 19.000 -0.047 0.000 1.022 85 A HN 0.925 nan 8.150 nan 0.000 0.492 86 S N 1.709 117.343 115.700 -0.110 0.000 2.475 86 S HA 0.184 4.637 4.470 -0.027 0.000 0.224 86 S C 0.501 175.059 174.600 -0.069 0.000 1.042 86 S CA 0.327 58.471 58.200 -0.093 0.000 0.935 86 S CB -0.006 63.122 63.200 -0.120 0.000 0.801 86 S HN 0.681 nan 8.310 nan 0.000 0.509 87 K N 0.969 121.314 120.400 -0.092 0.000 2.468 87 K HA 0.605 4.909 4.320 -0.027 0.000 0.252 87 K C -1.609 175.007 176.600 0.026 0.000 0.932 87 K CA -0.438 55.834 56.287 -0.025 0.000 0.794 87 K CB 2.272 34.751 32.500 -0.035 0.000 1.241 87 K HN 0.006 nan 8.250 nan 0.000 0.428 88 S N 2.641 118.413 115.700 0.121 0.000 2.640 88 S HA 0.449 4.902 4.470 -0.027 0.000 0.320 88 S C -0.330 174.379 174.600 0.182 0.000 1.097 88 S CA -0.695 57.622 58.200 0.195 0.000 1.092 88 S CB 0.345 63.731 63.200 0.311 0.000 0.988 88 S HN 0.429 nan 8.310 nan 0.000 0.470 89 I N 3.313 124.000 120.570 0.196 0.000 2.347 89 I HA 0.272 4.426 4.170 -0.027 0.000 0.283 89 I C -0.321 175.925 176.117 0.215 0.000 1.058 89 I CA -0.701 60.711 61.300 0.186 0.000 1.202 89 I CB 1.038 39.167 38.000 0.216 0.000 1.386 89 I HN 0.256 nan 8.210 nan 0.000 0.475 90 V N 5.638 125.606 119.914 0.091 0.000 2.614 90 V HA 0.012 4.116 4.120 -0.027 0.000 0.291 90 V C 0.866 177.045 176.094 0.141 0.000 1.049 90 V CA -0.322 62.008 62.300 0.048 0.000 1.038 90 V CB 0.710 32.467 31.823 -0.110 0.000 0.980 90 V HN 0.586 nan 8.190 nan 0.000 0.481 91 H N 7.193 126.257 119.070 -0.011 0.000 3.167 91 H HA -0.023 4.515 4.556 -0.030 0.000 0.306 91 H C -1.607 173.713 175.328 -0.013 0.000 0.965 91 H CA -0.730 55.211 56.048 -0.178 0.000 1.408 91 H CB 1.315 30.800 29.762 -0.461 0.000 1.406 91 H HN 0.440 nan 8.280 nan 0.000 0.576 92 P HA -0.099 nan 4.420 nan 0.000 0.219 92 P C 0.835 178.178 177.300 0.072 0.000 1.146 92 P CA 1.211 64.303 63.100 -0.013 0.000 0.808 92 P CB 0.366 32.040 31.700 -0.044 0.000 0.779 93 S N -2.643 113.167 115.700 0.182 0.000 2.634 93 S HA 0.055 4.509 4.470 -0.027 0.000 0.221 93 S C 0.280 174.991 174.600 0.185 0.000 0.952 93 S CA -0.544 57.772 58.200 0.193 0.000 0.930 93 S CB -0.970 62.357 63.200 0.211 0.000 0.780 93 S HN 0.226 nan 8.310 nan 0.000 0.498 94 Y N 3.474 123.821 120.300 0.079 0.000 2.717 94 Y HA 0.068 4.603 4.550 -0.025 0.000 0.330 94 Y C 0.343 176.240 175.900 -0.005 0.000 1.217 94 Y CA 0.071 58.178 58.100 0.011 0.000 1.506 94 Y CB 0.324 38.792 38.460 0.015 0.000 1.268 94 Y HN 0.075 nan 8.280 nan 0.000 0.561 95 N N 3.826 122.196 118.700 -0.550 0.000 2.443 95 N HA 0.045 4.768 4.740 -0.027 0.000 0.269 95 N C 0.058 175.016 175.510 -0.920 0.000 0.985 95 N CA 0.113 52.806 53.050 -0.596 0.000 0.921 95 N CB 1.604 39.921 38.487 -0.285 0.000 1.195 95 N HN 0.824 nan 8.380 nan 0.000 0.492 96 S N 2.869 118.053 115.700 -0.859 0.000 2.561 96 S HA 0.027 4.481 4.470 -0.027 0.000 0.225 96 S C 0.971 175.386 174.600 -0.308 0.000 0.977 96 S CA 0.311 58.159 58.200 -0.586 0.000 0.926 96 S CB 0.097 63.147 63.200 -0.250 0.000 0.769 96 S HN 0.526 nan 8.310 nan 0.000 0.533 97 N N 1.995 120.516 118.700 -0.299 0.000 2.349 97 N HA -0.002 4.721 4.740 -0.027 0.000 0.180 97 N C 1.860 177.195 175.510 -0.291 0.000 1.024 97 N CA 1.920 54.826 53.050 -0.239 0.000 0.869 97 N CB -0.608 37.768 38.487 -0.185 0.000 1.022 97 N HN 0.747 nan 8.380 nan 0.000 0.433 98 T N -0.964 113.417 114.554 -0.288 0.000 3.065 98 T HA 0.241 4.575 4.350 -0.027 0.000 0.252 98 T C 1.102 175.592 174.700 -0.349 0.000 1.099 98 T CA -0.053 61.863 62.100 -0.306 0.000 1.063 98 T CB -0.032 68.720 68.868 -0.194 0.000 0.948 98 T HN 0.179 nan 8.240 nan 0.000 0.506 99 L N 0.011 121.069 121.223 -0.274 0.000 4.179 99 L HA -0.189 4.135 4.340 -0.027 0.000 0.418 99 L C 0.222 177.129 176.870 0.063 0.000 1.168 99 L CA 0.132 54.932 54.840 -0.068 0.000 0.972 99 L CB -2.494 39.491 42.059 -0.124 0.000 2.005 99 L HN 0.379 nan 8.230 nan 0.000 0.935 100 N N 2.161 120.854 118.700 -0.013 0.000 2.458 100 N HA 0.055 4.779 4.740 -0.027 0.000 0.258 100 N C 0.794 176.360 175.510 0.093 0.000 1.219 100 N CA 0.789 53.867 53.050 0.046 0.000 0.902 100 N CB 0.255 38.741 38.487 -0.002 0.000 1.076 100 N HN 0.258 nan 8.380 nan 0.000 0.455 101 N N 0.960 119.702 118.700 0.069 0.000 2.783 101 N HA -0.218 4.506 4.740 -0.027 0.000 0.247 101 N C -1.272 174.210 175.510 -0.046 0.000 1.089 101 N CA 0.438 53.432 53.050 -0.093 0.000 0.690 101 N CB -1.161 37.191 38.487 -0.225 0.000 0.991 101 N HN 0.651 nan 8.380 nan 0.000 0.552 102 D N 1.338 121.754 120.400 0.026 0.000 2.600 102 D HA 0.362 4.986 4.640 -0.027 0.000 0.226 102 D C 0.082 176.273 176.300 -0.181 0.000 1.119 102 D CA 0.190 54.187 54.000 -0.005 0.000 1.051 102 D CB -0.269 40.640 40.800 0.183 0.000 1.106 102 D HN 0.504 nan 8.370 nan 0.000 0.491 103 I N 1.843 122.244 120.570 -0.282 0.000 2.752 103 I HA 0.410 4.563 4.170 -0.027 0.000 0.295 103 I C -1.789 174.281 176.117 -0.078 0.000 1.219 103 I CA -0.925 60.238 61.300 -0.228 0.000 1.030 103 I CB 1.820 39.556 38.000 -0.439 0.000 1.259 103 I HN 0.090 nan 8.210 nan 0.000 0.423 104 M N 7.804 127.430 119.600 0.044 0.000 2.378 104 M HA 0.541 5.004 4.480 -0.027 0.000 0.289 104 M C -2.201 174.232 176.300 0.222 0.000 1.136 104 M CA -0.608 54.778 55.300 0.143 0.000 0.917 104 M CB 2.166 34.812 32.600 0.076 0.000 1.669 104 M HN 0.495 nan 8.290 nan 0.000 0.461 105 L N 5.562 126.959 121.223 0.291 0.000 2.307 105 L HA 0.603 4.926 4.340 -0.027 0.000 0.284 105 L C -1.026 176.045 176.870 0.336 0.000 1.023 105 L CA -0.616 54.416 54.840 0.320 0.000 0.810 105 L CB 1.800 44.023 42.059 0.274 0.000 1.231 105 L HN 0.679 nan 8.230 nan 0.000 0.423 106 I N 3.537 124.275 120.570 0.281 0.000 2.406 106 I HA 0.323 4.476 4.170 -0.027 0.000 0.290 106 I C -0.159 175.881 176.117 -0.128 0.000 0.999 106 I CA -0.552 60.804 61.300 0.093 0.000 1.124 106 I CB 1.877 39.907 38.000 0.051 0.000 1.289 106 I HN 0.510 nan 8.210 nan 0.000 0.441 107 K N 7.065 127.159 120.400 -0.510 0.000 2.183 107 K HA 0.549 4.852 4.320 -0.027 0.000 0.274 107 K C -0.879 175.412 176.600 -0.514 0.000 1.009 107 K CA -0.589 55.057 56.287 -1.068 0.000 0.888 107 K CB 1.020 32.627 32.500 -1.489 0.000 1.078 107 K HN 0.552 nan 8.250 nan 0.000 0.459 108 L N 4.487 125.441 121.223 -0.448 0.000 2.371 108 L HA 0.151 4.475 4.340 -0.027 0.000 0.272 108 L C 1.621 178.367 176.870 -0.208 0.000 1.124 108 L CA -0.130 54.568 54.840 -0.236 0.000 0.816 108 L CB 0.901 42.866 42.059 -0.157 0.000 1.129 108 L HN 0.783 nan 8.230 nan 0.000 0.448 109 K N 0.890 121.211 120.400 -0.132 0.000 2.147 109 K HA -0.059 4.245 4.320 -0.027 0.000 0.205 109 K C 0.205 176.756 176.600 -0.081 0.000 1.049 109 K CA 0.901 57.128 56.287 -0.099 0.000 0.936 109 K CB 0.277 32.739 32.500 -0.065 0.000 0.722 109 K HN 0.656 nan 8.250 nan 0.000 0.446 110 S N -0.848 114.811 115.700 -0.069 0.000 2.599 110 S HA 0.570 5.024 4.470 -0.027 0.000 0.287 110 S C -1.230 173.341 174.600 -0.050 0.000 1.105 110 S CA -0.921 57.249 58.200 -0.050 0.000 0.899 110 S CB 1.917 65.100 63.200 -0.029 0.000 1.100 110 S HN 0.326 nan 8.310 nan 0.000 0.482 111 A N 1.307 124.108 122.820 -0.032 0.000 2.425 111 A HA 0.668 4.972 4.320 -0.027 0.000 0.249 111 A C 0.572 178.153 177.584 -0.005 0.000 1.084 111 A CA -0.209 51.817 52.037 -0.018 0.000 0.781 111 A CB -0.270 18.731 19.000 0.001 0.000 1.019 111 A HN 1.096 nan 8.150 nan 0.000 0.490 112 A N 2.020 124.843 122.820 0.006 0.000 2.425 112 A HA 0.490 4.794 4.320 -0.027 0.000 0.242 112 A C 0.667 178.263 177.584 0.019 0.000 1.077 112 A CA -0.010 52.037 52.037 0.017 0.000 0.781 112 A CB -0.056 18.964 19.000 0.032 0.000 1.020 112 A HN 0.940 nan 8.150 nan 0.000 0.494 113 S N 1.320 117.030 115.700 0.017 0.000 2.411 113 S HA 0.384 4.837 4.470 -0.027 0.000 0.294 113 S C -0.092 174.522 174.600 0.024 0.000 1.115 113 S CA -0.276 57.933 58.200 0.016 0.000 1.071 113 S CB -0.106 63.098 63.200 0.007 0.000 0.967 113 S HN 0.476 nan 8.310 nan 0.000 0.488 114 L N 4.694 125.935 121.223 0.029 0.000 2.349 114 L HA 0.429 4.753 4.340 -0.027 0.000 0.275 114 L C 0.376 177.264 176.870 0.031 0.000 1.115 114 L CA -0.361 54.501 54.840 0.037 0.000 0.820 114 L CB 0.241 42.326 42.059 0.043 0.000 1.135 114 L HN 0.726 nan 8.230 nan 0.000 0.445 115 N N -0.977 117.743 118.700 0.033 0.000 3.364 115 N HA 0.127 4.851 4.740 -0.027 0.000 0.294 115 N C 0.229 175.758 175.510 0.032 0.000 1.562 115 N CA -0.246 52.821 53.050 0.028 0.000 0.862 115 N CB 0.486 38.985 38.487 0.020 0.000 1.691 115 N HN 0.298 nan 8.380 nan 0.000 0.572 116 S N -1.020 114.696 115.700 0.027 0.000 2.442 116 S HA -0.053 4.400 4.470 -0.027 0.000 0.236 116 S C 1.218 175.836 174.600 0.029 0.000 1.007 116 S CA 0.777 58.995 58.200 0.029 0.000 0.965 116 S CB -0.347 62.867 63.200 0.023 0.000 0.773 116 S HN 0.569 nan 8.310 nan 0.000 0.504 117 R N -0.054 120.462 120.500 0.027 0.000 2.308 117 R HA 0.400 4.724 4.340 -0.027 0.000 0.202 117 R C -0.721 175.598 176.300 0.032 0.000 0.898 117 R CA 0.162 56.276 56.100 0.024 0.000 1.046 117 R CB 0.921 31.234 30.300 0.022 0.000 1.026 117 R HN 0.278 nan 8.270 nan 0.000 0.512 118 V N 0.825 120.764 119.914 0.041 0.000 2.445 118 V HA 0.704 4.807 4.120 -0.027 0.000 0.283 118 V C -0.947 175.188 176.094 0.068 0.000 1.014 118 V CA -0.841 61.492 62.300 0.055 0.000 0.852 118 V CB 1.371 33.224 31.823 0.051 0.000 1.021 118 V HN 0.156 nan 8.190 nan 0.000 0.435 119 A N 3.155 126.031 122.820 0.094 0.000 2.515 119 A HA 0.886 5.189 4.320 -0.027 0.000 0.298 119 A C -0.218 177.463 177.584 0.161 0.000 1.059 119 A CA -0.529 51.576 52.037 0.113 0.000 0.698 119 A CB 1.946 21.014 19.000 0.113 0.000 1.289 119 A HN 0.569 nan 8.150 nan 0.000 0.404 120 S N 0.194 115.970 115.700 0.127 0.000 2.592 120 S HA 0.506 4.960 4.470 -0.027 0.000 0.271 120 S C -0.154 174.499 174.600 0.089 0.000 1.326 120 S CA -0.105 58.166 58.200 0.119 0.000 1.024 120 S CB 0.884 64.134 63.200 0.083 0.000 0.921 120 S HN 0.712 nan 8.310 nan 0.000 0.527 121 I N 2.177 122.756 120.570 0.015 0.000 2.412 121 I HA 0.370 4.524 4.170 -0.027 0.000 0.296 121 I C 0.179 176.239 176.117 -0.094 0.000 0.987 121 I CA -0.224 60.981 61.300 -0.158 0.000 1.180 121 I CB 1.542 39.214 38.000 -0.547 0.000 1.340 121 I HN 0.697 nan 8.210 nan 0.000 0.455 122 S N 7.026 122.672 115.700 -0.090 0.000 2.580 122 S HA 0.526 4.980 4.470 -0.027 0.000 0.274 122 S C -0.059 174.509 174.600 -0.053 0.000 1.329 122 S CA -0.783 57.386 58.200 -0.051 0.000 1.036 122 S CB 0.559 63.737 63.200 -0.037 0.000 0.919 122 S HN 0.589 nan 8.310 nan 0.000 0.515 123 L N 2.755 123.964 121.223 -0.024 0.000 2.436 123 L HA 0.403 4.727 4.340 -0.027 0.000 0.265 123 L C -1.839 175.026 176.870 -0.009 0.000 1.168 123 L CA -2.152 52.685 54.840 -0.005 0.000 0.815 123 L CB 0.298 42.364 42.059 0.012 0.000 1.109 123 L HN 0.527 nan 8.230 nan 0.000 0.462 124 P HA 0.131 nan 4.420 nan 0.000 0.274 124 P C -0.607 176.690 177.300 -0.005 0.000 1.237 124 P CA -0.366 62.728 63.100 -0.010 0.000 0.793 124 P CB 0.727 32.423 31.700 -0.008 0.000 0.977 128 c N 2.127 120.700 118.600 -0.046 0.000 2.689 128 c HA 0.747 5.301 4.570 -0.027 0.000 0.409 128 c C 1.564 175.592 174.090 -0.104 0.000 1.293 128 c CA 0.378 56.663 56.329 -0.074 0.000 2.136 128 c CB -0.442 42.029 42.510 -0.065 0.000 2.719 128 c HN 1.121 nan 8.230 nan 0.000 0.644 129 A N 2.551 125.272 122.820 -0.165 0.000 2.271 129 A HA 0.659 4.963 4.320 -0.027 0.000 0.288 129 A C 0.410 177.889 177.584 -0.174 0.000 1.094 129 A CA -0.058 51.873 52.037 -0.176 0.000 0.828 129 A CB 0.337 19.195 19.000 -0.236 0.000 1.091 129 A HN 1.110 nan 8.150 nan 0.000 0.493 133 G N 0.774 109.542 108.800 -0.052 0.000 2.225 133 G HA2 -0.124 3.820 3.960 -0.027 0.000 0.254 133 G HA3 -0.124 3.820 3.960 -0.027 0.000 0.254 133 G C 0.566 175.435 174.900 -0.052 0.000 0.988 133 G CA 0.732 45.804 45.100 -0.047 0.000 0.625 133 G HN 1.784 nan 8.290 nan 0.000 0.527 134 T N 3.051 117.565 114.554 -0.067 0.000 2.908 134 T HA 0.376 4.710 4.350 -0.027 0.000 0.301 134 T C 0.402 175.066 174.700 -0.061 0.000 1.019 134 T CA 0.332 62.392 62.100 -0.068 0.000 1.152 134 T CB 1.023 69.833 68.868 -0.098 0.000 0.966 134 T HN 0.308 nan 8.240 nan 0.000 0.540 135 Q N 1.724 121.501 119.800 -0.038 0.000 2.261 135 Q HA 0.400 4.724 4.340 -0.027 0.000 0.252 135 Q C -0.435 175.553 176.000 -0.020 0.000 0.915 135 Q CA -0.168 55.623 55.803 -0.021 0.000 0.915 135 Q CB 1.259 30.000 28.738 0.005 0.000 1.204 135 Q HN 0.738 nan 8.270 nan 0.000 0.421 136 c N 1.669 120.261 118.600 -0.015 0.000 2.971 136 c HA 0.596 5.150 4.570 -0.027 0.000 0.310 136 c C -0.579 173.521 174.090 0.016 0.000 1.285 136 c CA -0.897 55.424 56.329 -0.013 0.000 1.593 136 c CB 1.444 43.928 42.510 -0.044 0.000 2.076 136 c HN 0.758 nan 8.230 nan 0.000 0.472 137 L N 2.347 123.586 121.223 0.027 0.000 2.280 137 L HA 0.704 5.028 4.340 -0.027 0.000 0.287 137 L C -0.779 176.104 176.870 0.021 0.000 1.023 137 L CA 0.049 54.919 54.840 0.048 0.000 0.819 137 L CB 0.235 42.346 42.059 0.087 0.000 1.212 137 L HN 0.557 nan 8.230 nan 0.000 0.420 138 I N 4.262 124.828 120.570 -0.007 0.000 2.441 138 I HA 0.637 4.791 4.170 -0.027 0.000 0.295 138 I C -0.279 175.803 176.117 -0.059 0.000 0.994 138 I CA -0.375 60.911 61.300 -0.024 0.000 1.144 138 I CB 1.912 39.893 38.000 -0.031 0.000 1.314 138 I HN 0.717 nan 8.210 nan 0.000 0.445 139 S N 3.152 118.812 115.700 -0.067 0.000 2.579 139 S HA 1.005 5.459 4.470 -0.027 0.000 0.272 139 S C -0.501 173.991 174.600 -0.181 0.000 1.141 139 S CA -0.744 57.347 58.200 -0.183 0.000 0.843 139 S CB 2.499 65.550 63.200 -0.248 0.000 1.122 139 S HN 1.136 nan 8.310 nan 0.000 0.468 140 G N -0.340 108.265 108.800 -0.325 0.000 0.000 140 G HA2 0.378 4.322 3.960 -0.027 0.000 0.000 140 G HA3 0.378 4.322 3.960 -0.027 0.000 0.000 140 G C -1.521 173.136 174.900 -0.405 0.000 0.000 140 G CA -0.805 44.114 45.100 -0.303 0.000 0.000 140 G HN 0.640 nan 8.290 nan 0.000 0.000 141 W N 1.325 122.563 121.300 -0.103 0.000 3.067 141 W HA 0.405 5.048 4.660 -0.029 0.000 0.417 141 W C 1.086 177.621 176.519 0.027 0.000 1.029 141 W CA -0.153 57.080 57.345 -0.187 0.000 1.992 141 W CB 0.701 29.797 29.460 -0.607 0.000 1.122 141 W HN 0.805 nan 8.180 nan 0.000 0.681 142 G N 1.245 110.224 108.800 0.299 0.000 2.653 142 G HA2 -0.084 3.859 3.960 -0.027 0.000 0.265 142 G HA3 -0.084 3.859 3.960 -0.027 0.000 0.265 142 G C 0.090 175.092 174.900 0.171 0.000 1.237 142 G CA -0.379 44.946 45.100 0.375 0.000 0.946 142 G HN -0.049 nan 8.290 nan 0.000 0.522 143 N N -0.824 117.849 118.700 -0.045 0.000 2.407 143 N HA 0.005 4.729 4.740 -0.027 0.000 0.250 143 N C 1.479 176.872 175.510 -0.194 0.000 1.236 143 N CA 0.786 53.553 53.050 -0.472 0.000 0.879 143 N CB 0.945 39.176 38.487 -0.427 0.000 1.088 143 N HN 0.485 nan 8.380 nan 0.000 0.450 144 T N -0.772 113.663 114.554 -0.197 0.000 3.054 144 T HA 0.253 4.587 4.350 -0.027 0.000 0.255 144 T C 0.275 174.928 174.700 -0.079 0.000 1.035 144 T CA 0.096 62.138 62.100 -0.096 0.000 0.941 144 T CB 0.108 68.936 68.868 -0.067 0.000 1.026 144 T HN 0.314 nan 8.240 nan 0.000 0.533 145 K N 1.423 121.762 120.400 -0.102 0.000 2.270 145 K HA 0.444 4.748 4.320 -0.027 0.000 0.255 145 K C 0.639 177.213 176.600 -0.043 0.000 0.936 145 K CA -0.296 55.953 56.287 -0.063 0.000 0.809 145 K CB 1.958 34.420 32.500 -0.064 0.000 1.131 145 K HN 0.144 nan 8.250 nan 0.000 0.427 146 S N -0.212 115.477 115.700 -0.018 0.000 2.528 146 S HA -0.045 4.408 4.470 -0.027 0.000 0.219 146 S C 0.733 175.336 174.600 0.004 0.000 0.985 146 S CA 0.113 58.313 58.200 -0.000 0.000 0.914 146 S CB 0.109 63.313 63.200 0.007 0.000 0.776 146 S HN 0.432 nan 8.310 nan 0.000 0.526 147 S N -0.254 115.445 115.700 -0.002 0.000 2.413 147 S HA 0.617 5.071 4.470 -0.027 0.000 0.170 147 S C -0.014 174.586 174.600 0.000 0.000 1.294 147 S CA 0.149 58.352 58.200 0.004 0.000 1.201 147 S CB 0.166 63.370 63.200 0.007 0.000 1.328 147 S HN 1.438 nan 8.310 nan 0.000 0.418 148 G N 1.498 110.298 108.800 0.000 0.000 2.306 148 G HA2 0.281 4.225 3.960 -0.027 0.000 0.262 148 G HA3 0.281 4.225 3.960 -0.027 0.000 0.262 148 G C -0.492 174.394 174.900 -0.022 0.000 1.263 148 G CA 0.072 45.172 45.100 -0.000 0.000 1.088 148 G HN 1.791 nan 8.290 nan 0.000 0.489 149 T N -1.897 112.640 114.554 -0.028 0.000 3.032 149 T HA 0.728 5.062 4.350 -0.027 0.000 0.312 149 T C -1.039 173.607 174.700 -0.089 0.000 1.078 149 T CA 0.779 62.829 62.100 -0.083 0.000 1.028 149 T CB 1.556 70.448 68.868 0.041 0.000 1.091 149 T HN 2.108 nan 8.240 nan 0.000 0.457 150 S N 3.720 119.283 115.700 -0.228 0.000 2.689 150 S HA 0.577 5.031 4.470 -0.027 0.000 0.274 150 S C -1.912 172.556 174.600 -0.220 0.000 1.176 150 S CA -0.570 57.558 58.200 -0.120 0.000 1.014 150 S CB 0.497 63.660 63.200 -0.062 0.000 1.071 150 S HN 0.667 nan 8.310 nan 0.000 0.478 151 Y N 4.844 125.180 120.300 0.060 0.000 2.341 151 Y HA 0.529 5.061 4.550 -0.029 0.000 0.337 151 Y C -1.625 174.320 175.900 0.074 0.000 1.014 151 Y CA -1.474 56.673 58.100 0.078 0.000 1.111 151 Y CB 1.372 39.890 38.460 0.097 0.000 1.194 151 Y HN 0.512 nan 8.280 nan 0.000 0.462 152 P HA 0.186 nan 4.420 nan 0.000 0.278 152 P C -0.500 176.925 177.300 0.209 0.000 1.258 152 P CA -0.319 62.879 63.100 0.164 0.000 0.811 152 P CB 1.822 33.593 31.700 0.117 0.000 1.063 153 D N -0.608 119.890 120.400 0.162 0.000 2.216 153 D HA 0.011 4.635 4.640 -0.027 0.000 0.208 153 D C 0.844 177.304 176.300 0.267 0.000 0.960 153 D CA 1.011 55.106 54.000 0.157 0.000 0.861 153 D CB 0.148 41.007 40.800 0.097 0.000 0.985 153 D HN 0.270 nan 8.370 nan 0.000 0.493 154 V N -0.431 119.623 119.914 0.233 0.000 2.966 154 V HA 0.441 4.544 4.120 -0.027 0.000 0.317 154 V C 0.046 176.168 176.094 0.047 0.000 1.070 154 V CA -1.277 61.163 62.300 0.233 0.000 1.008 154 V CB 1.785 33.670 31.823 0.102 0.000 1.070 154 V HN -0.112 nan 8.190 nan 0.000 0.457 155 L N 3.043 124.178 121.223 -0.147 0.000 2.453 155 L HA 0.416 4.739 4.340 -0.027 0.000 0.272 155 L C 0.169 176.752 176.870 -0.478 0.000 1.182 155 L CA 0.613 54.995 54.840 -0.764 0.000 0.858 155 L CB 0.003 41.580 42.059 -0.804 0.000 1.120 155 L HN 0.755 nan 8.230 nan 0.000 0.474 156 K N 4.035 124.128 120.400 -0.512 0.000 2.156 156 K HA 0.552 4.856 4.320 -0.027 0.000 0.250 156 K C -1.070 175.262 176.600 -0.447 0.000 0.955 156 K CA -0.444 55.612 56.287 -0.385 0.000 0.855 156 K CB 1.686 34.033 32.500 -0.254 0.000 1.101 156 K HN 0.606 nan 8.250 nan 0.000 0.434 157 c N 1.401 119.640 118.600 -0.602 0.000 2.707 157 c HA 0.694 5.248 4.570 -0.027 0.000 0.313 157 c C -1.067 172.665 174.090 -0.597 0.000 1.209 157 c CA -0.795 55.125 56.329 -0.682 0.000 1.635 157 c CB 1.459 43.374 42.510 -0.992 0.000 2.206 157 c HN 0.764 nan 8.230 nan 0.000 0.485 158 L N 2.863 123.954 121.223 -0.221 0.000 2.505 158 L HA 0.521 4.845 4.340 -0.027 0.000 0.266 158 L C -1.195 175.760 176.870 0.141 0.000 0.954 158 L CA -0.194 54.672 54.840 0.043 0.000 0.852 158 L CB 1.253 43.348 42.059 0.060 0.000 1.282 158 L HN 0.497 nan 8.230 nan 0.000 0.403 159 K N 4.097 124.649 120.400 0.254 0.000 2.234 159 K HA 0.849 5.153 4.320 -0.027 0.000 0.282 159 K C -0.746 176.003 176.600 0.248 0.000 1.039 159 K CA -0.264 56.145 56.287 0.203 0.000 0.928 159 K CB 1.646 34.259 32.500 0.188 0.000 1.039 159 K HN 0.727 nan 8.250 nan 0.000 0.470 160 A N 4.659 127.554 122.820 0.125 0.000 2.517 160 A HA 0.554 4.858 4.320 -0.027 0.000 0.297 160 A C -2.780 174.744 177.584 -0.100 0.000 1.050 160 A CA -1.357 50.681 52.037 0.001 0.000 0.694 160 A CB 1.852 20.859 19.000 0.013 0.000 1.277 160 A HN 0.394 nan 8.150 nan 0.000 0.400 161 P HA 0.497 nan 4.420 nan 0.000 0.284 161 P C -0.490 176.747 177.300 -0.105 0.000 1.258 161 P CA -0.347 62.670 63.100 -0.138 0.000 0.824 161 P CB 0.913 32.523 31.700 -0.151 0.000 1.038 162 I N 2.347 122.881 120.570 -0.061 0.000 2.556 162 I HA 0.079 4.233 4.170 -0.027 0.000 0.284 162 I C 0.984 177.097 176.117 -0.006 0.000 1.114 162 I CA -0.188 61.110 61.300 -0.004 0.000 1.418 162 I CB -0.009 37.921 38.000 -0.117 0.000 1.394 162 I HN 0.113 nan 8.210 nan 0.000 0.552 163 L N 5.147 126.401 121.223 0.052 0.000 2.439 163 L HA 0.308 4.632 4.340 -0.027 0.000 0.259 163 L C 0.831 177.723 176.870 0.036 0.000 1.129 163 L CA -0.616 54.240 54.840 0.027 0.000 0.803 163 L CB 1.021 43.100 42.059 0.034 0.000 1.161 163 L HN 0.685 nan 8.230 nan 0.000 0.462 164 S N -0.924 114.787 115.700 0.019 0.000 2.584 164 S HA 0.030 4.483 4.470 -0.027 0.000 0.270 164 S C 0.505 175.129 174.600 0.040 0.000 1.346 164 S CA -0.682 57.530 58.200 0.020 0.000 1.018 164 S CB 1.025 64.231 63.200 0.010 0.000 0.899 164 S HN 0.575 nan 8.310 nan 0.000 0.542 165 D N 1.960 122.384 120.400 0.039 0.000 2.106 165 D HA -0.140 4.483 4.640 -0.027 0.000 0.191 165 D C 2.330 178.659 176.300 0.048 0.000 0.997 165 D CA 2.177 56.208 54.000 0.052 0.000 0.834 165 D CB -0.945 39.880 40.800 0.041 0.000 0.956 165 D HN 0.738 nan 8.370 nan 0.000 0.448 166 S N 0.151 115.870 115.700 0.032 0.000 2.368 166 S HA -0.115 4.339 4.470 -0.027 0.000 0.225 166 S C 2.191 176.806 174.600 0.025 0.000 1.030 166 S CA 1.196 59.412 58.200 0.028 0.000 0.999 166 S CB -0.415 62.795 63.200 0.018 0.000 0.844 166 S HN 0.070 nan 8.310 nan 0.000 0.459 167 S N 0.661 116.373 115.700 0.021 0.000 2.383 167 S HA -0.093 4.361 4.470 -0.027 0.000 0.227 167 S C 2.160 176.769 174.600 0.015 0.000 1.026 167 S CA 0.875 59.081 58.200 0.010 0.000 0.981 167 S CB -0.773 62.430 63.200 0.005 0.000 0.818 167 S HN 0.728 nan 8.310 nan 0.000 0.472 168 c N 2.241 120.869 118.600 0.047 0.000 2.413 168 c HA -0.071 4.483 4.570 -0.027 0.000 0.277 168 c C 2.498 176.652 174.090 0.106 0.000 1.228 168 c CA 1.062 57.442 56.329 0.085 0.000 1.731 168 c CB -1.062 41.513 42.510 0.110 0.000 2.042 168 c HN 0.534 nan 8.230 nan 0.000 0.468 169 K N 0.387 120.842 120.400 0.091 0.000 2.148 169 K HA -0.073 4.230 4.320 -0.027 0.000 0.204 169 K C 2.168 178.806 176.600 0.063 0.000 1.050 169 K CA 1.608 57.954 56.287 0.098 0.000 0.942 169 K CB -0.189 32.357 32.500 0.078 0.000 0.724 169 K HN 0.465 nan 8.250 nan 0.000 0.446 170 S N 0.937 116.652 115.700 0.025 0.000 2.402 170 S HA -0.097 4.357 4.470 -0.027 0.000 0.229 170 S C 2.047 176.617 174.600 -0.050 0.000 1.021 170 S CA 1.091 59.289 58.200 -0.003 0.000 0.974 170 S CB -0.046 63.146 63.200 -0.013 0.000 0.800 170 S HN 0.409 nan 8.310 nan 0.000 0.484 171 A N -0.039 122.717 122.820 -0.106 0.000 1.970 171 A HA 0.109 4.412 4.320 -0.027 0.000 0.216 171 A C 0.360 177.677 177.584 -0.444 0.000 1.170 171 A CA 0.843 52.688 52.037 -0.321 0.000 0.645 171 A CB -0.195 18.543 19.000 -0.438 0.000 0.816 171 A HN 0.507 nan 8.150 nan 0.000 0.447 172 Y N -0.052 120.282 120.300 0.055 0.000 2.490 172 Y HA 0.294 4.828 4.550 -0.027 0.000 0.346 172 Y C -2.677 173.287 175.900 0.108 0.000 1.023 172 Y CA -3.461 54.707 58.100 0.112 0.000 1.142 172 Y CB 0.501 39.065 38.460 0.172 0.000 1.126 172 Y HN 0.133 nan 8.280 nan 0.000 0.647 173 P HA 0.111 nan 4.420 nan 0.000 0.268 173 P C 1.047 178.421 177.300 0.123 0.000 1.204 173 P CA 1.085 64.258 63.100 0.122 0.000 0.768 173 P CB 1.195 32.938 31.700 0.072 0.000 0.842 174 G N 2.947 111.807 108.800 0.101 0.000 2.168 174 G HA2 -0.309 3.635 3.960 -0.027 0.000 0.257 174 G HA3 -0.309 3.635 3.960 -0.027 0.000 0.257 174 G C 0.652 175.600 174.900 0.080 0.000 0.997 174 G CA 0.399 45.544 45.100 0.074 0.000 0.708 174 G HN 0.616 nan 8.290 nan 0.000 0.520 175 Q N -1.163 118.722 119.800 0.142 0.000 2.245 175 Q HA 0.317 4.640 4.340 -0.027 0.000 0.236 175 Q C 0.558 176.697 176.000 0.231 0.000 0.842 175 Q CA -0.167 55.724 55.803 0.148 0.000 0.945 175 Q CB 1.013 29.886 28.738 0.225 0.000 1.122 175 Q HN 0.497 nan 8.270 nan 0.000 0.506 176 I N 2.848 123.549 120.570 0.218 0.000 2.297 176 I HA 0.139 4.292 4.170 -0.027 0.000 0.291 176 I C 0.857 177.056 176.117 0.137 0.000 1.033 176 I CA 0.043 61.464 61.300 0.202 0.000 1.253 176 I CB 0.529 38.633 38.000 0.174 0.000 1.396 176 I HN 0.056 nan 8.210 nan 0.000 0.476 177 T N 1.690 116.321 114.554 0.130 0.000 2.824 177 T HA 0.187 4.521 4.350 -0.027 0.000 0.277 177 T C 1.370 176.125 174.700 0.091 0.000 0.975 177 T CA -0.133 62.022 62.100 0.091 0.000 0.966 177 T CB 1.084 69.996 68.868 0.074 0.000 1.054 177 T HN 0.589 nan 8.240 nan 0.000 0.533 178 S N 0.363 116.102 115.700 0.065 0.000 2.474 178 S HA -0.092 4.361 4.470 -0.027 0.000 0.235 178 S C 1.135 175.779 174.600 0.074 0.000 0.997 178 S CA 0.370 58.604 58.200 0.057 0.000 0.949 178 S CB -0.658 62.555 63.200 0.021 0.000 0.766 178 S HN 0.721 nan 8.310 nan 0.000 0.517 179 N N 1.034 119.790 118.700 0.093 0.000 2.313 179 N HA 0.344 5.068 4.740 -0.027 0.000 0.207 179 N C -0.410 175.225 175.510 0.208 0.000 1.141 179 N CA 0.294 53.438 53.050 0.157 0.000 0.830 179 N CB 0.154 38.748 38.487 0.179 0.000 1.008 179 N HN 0.544 nan 8.380 nan 0.000 0.481 180 M N 0.246 119.954 119.600 0.181 0.000 2.518 180 M HA 0.455 4.918 4.480 -0.027 0.000 0.300 180 M C -1.167 175.255 176.300 0.202 0.000 1.175 180 M CA -1.018 54.362 55.300 0.134 0.000 0.890 180 M CB 2.492 35.151 32.600 0.099 0.000 1.710 180 M HN -0.051 nan 8.290 nan 0.000 0.453 181 F N -0.945 119.048 119.950 0.071 0.000 2.629 181 F HA 0.877 5.379 4.527 -0.041 0.000 0.316 181 F C -1.329 174.511 175.800 0.066 0.000 1.081 181 F CA -1.237 56.800 58.000 0.062 0.000 0.954 181 F CB 0.847 39.886 39.000 0.065 0.000 1.337 181 F HN 0.475 nan 8.300 nan 0.000 0.474 182 c N 1.942 120.679 118.600 0.230 0.000 2.366 182 c HA 0.910 5.463 4.570 -0.027 0.000 0.345 182 c C 0.043 174.319 174.090 0.311 0.000 1.209 182 c CA -0.147 56.270 56.329 0.145 0.000 2.050 182 c CB 0.459 43.033 42.510 0.106 0.000 2.359 182 c HN 1.018 nan 8.230 nan 0.000 0.527 183 A N 2.412 125.407 122.820 0.292 0.000 2.530 183 A HA 0.625 4.928 4.320 -0.027 0.000 0.279 183 A C -1.509 176.135 177.584 0.101 0.000 1.109 183 A CA -0.350 51.794 52.037 0.177 0.000 0.763 183 A CB 0.252 19.312 19.000 0.100 0.000 1.257 183 A HN 0.789 nan 8.150 nan 0.000 0.424 184 Y N 3.078 123.411 120.300 0.055 0.000 2.385 184 Y HA 0.323 4.857 4.550 -0.026 0.000 0.341 184 Y C 1.198 177.112 175.900 0.023 0.000 0.965 184 Y CA -0.545 57.576 58.100 0.036 0.000 1.180 184 Y CB 1.207 39.687 38.460 0.033 0.000 1.139 184 Y HN 0.648 nan 8.280 nan 0.000 0.502 185 L N 2.285 123.582 121.223 0.123 0.000 2.362 185 L HA -0.142 4.181 4.340 -0.027 0.000 0.219 185 L C 2.177 179.089 176.870 0.070 0.000 1.134 185 L CA 0.921 55.800 54.840 0.066 0.000 0.807 185 L CB -0.083 41.992 42.059 0.027 0.000 0.927 185 L HN 0.701 nan 8.230 nan 0.000 0.447 186 E N 1.165 121.425 120.200 0.101 0.000 2.482 186 E HA 0.007 4.341 4.350 -0.027 0.000 0.196 186 E C 0.752 177.382 176.600 0.051 0.000 1.047 186 E CA 0.754 57.192 56.400 0.064 0.000 0.869 186 E CB 0.042 29.777 29.700 0.059 0.000 0.836 186 E HN 0.277 nan 8.360 nan 0.000 0.520 187 G N 1.691 110.536 108.800 0.074 0.000 3.292 187 G HA2 -0.201 3.742 3.960 -0.027 0.000 0.636 187 G HA3 -0.201 3.742 3.960 -0.027 0.000 0.636 187 G C -0.756 174.161 174.900 0.028 0.000 1.069 187 G CA -0.149 44.983 45.100 0.054 0.000 0.890 187 G HN 0.243 nan 8.290 nan 0.000 0.427 188 K N 0.324 120.729 120.400 0.008 0.000 6.703 188 K HA 0.057 4.360 4.320 -0.027 0.000 0.800 188 K C -0.565 176.139 176.600 0.173 0.000 2.378 188 K CA 1.170 57.476 56.287 0.031 0.000 1.724 188 K CB -0.285 32.112 32.500 -0.172 0.000 2.267 188 K HN 1.020 nan 8.250 nan 0.000 0.261 189 D N -0.018 120.466 120.400 0.139 0.000 2.755 189 D HA 0.319 4.942 4.640 -0.027 0.000 0.277 189 D C -0.914 175.461 176.300 0.125 0.000 1.261 189 D CA 0.172 54.266 54.000 0.157 0.000 0.759 189 D CB 1.372 42.245 40.800 0.122 0.000 1.279 189 D HN 0.325 nan 8.370 nan 0.000 0.420 190 S N -0.441 115.351 115.700 0.153 0.000 2.686 190 S HA 0.790 5.243 4.470 -0.027 0.000 0.270 190 S C 0.124 174.780 174.600 0.093 0.000 1.194 190 S CA -0.381 57.896 58.200 0.129 0.000 0.990 190 S CB 1.490 64.806 63.200 0.194 0.000 1.029 190 S HN 0.728 nan 8.310 nan 0.000 0.560 191 c N -0.771 117.889 118.600 0.100 0.000 3.272 191 c HA 0.420 4.973 4.570 -0.027 0.000 0.363 191 c C -1.194 172.989 174.090 0.155 0.000 1.514 191 c CA -0.574 55.814 56.329 0.098 0.000 1.185 191 c CB 0.687 43.233 42.510 0.060 0.000 1.716 191 c HN 1.026 nan 8.230 nan 0.000 0.440 192 Q N 0.654 120.558 119.800 0.174 0.000 2.304 192 Q HA 0.357 4.680 4.340 -0.027 0.000 0.301 192 Q C 1.138 177.355 176.000 0.362 0.000 1.063 192 Q CA 1.569 57.524 55.803 0.253 0.000 0.947 192 Q CB 0.293 29.186 28.738 0.258 0.000 1.201 192 Q HN 1.422 nan 8.270 nan 0.000 0.389 193 G N 2.659 111.670 108.800 0.352 0.000 2.258 193 G HA2 -0.250 3.694 3.960 -0.027 0.000 0.233 193 G HA3 -0.250 3.694 3.960 -0.027 0.000 0.233 193 G C 0.447 175.597 174.900 0.417 0.000 1.006 193 G CA 0.241 45.597 45.100 0.427 0.000 0.620 193 G HN 0.694 nan 8.290 nan 0.000 0.511 194 D N 1.188 121.767 120.400 0.299 0.000 2.323 194 D HA 0.188 4.812 4.640 -0.027 0.000 0.209 194 D C 1.390 177.801 176.300 0.186 0.000 0.973 194 D CA 0.766 54.905 54.000 0.231 0.000 0.874 194 D CB 0.014 40.916 40.800 0.170 0.000 0.930 194 D HN 0.375 nan 8.370 nan 0.000 0.521 195 S N -0.362 115.449 115.700 0.185 0.000 2.599 195 S HA 0.218 4.671 4.470 -0.027 0.000 0.303 195 S C 1.595 176.205 174.600 0.018 0.000 1.267 195 S CA 0.940 59.223 58.200 0.138 0.000 1.055 195 S CB 0.661 63.967 63.200 0.177 0.000 0.790 195 S HN 0.503 nan 8.310 nan 0.000 0.500 196 G N 2.288 111.084 108.800 -0.006 0.000 2.225 196 G HA2 -0.206 3.738 3.960 -0.027 0.000 0.254 196 G HA3 -0.206 3.738 3.960 -0.027 0.000 0.254 196 G C 0.449 175.378 174.900 0.050 0.000 0.988 196 G CA 0.079 45.164 45.100 -0.025 0.000 0.625 196 G HN 1.142 nan 8.290 nan 0.000 0.527 197 G N 0.717 109.572 108.800 0.091 0.000 2.616 197 G HA2 0.606 4.550 3.960 -0.027 0.000 0.268 197 G HA3 0.606 4.550 3.960 -0.027 0.000 0.268 197 G C -1.978 172.998 174.900 0.127 0.000 1.213 197 G CA -0.310 44.860 45.100 0.117 0.000 0.926 197 G HN 0.335 nan 8.290 nan 0.000 0.523 198 P HA 0.288 nan 4.420 nan 0.000 0.279 198 P C -0.748 176.603 177.300 0.085 0.000 1.239 198 P CA -0.338 62.847 63.100 0.141 0.000 0.789 198 P CB 1.764 33.631 31.700 0.278 0.000 0.933 199 V N 4.058 123.998 119.914 0.043 0.000 2.326 199 V HA 0.214 4.318 4.120 -0.027 0.000 0.281 199 V C 0.235 176.332 176.094 0.004 0.000 1.015 199 V CA -0.621 61.664 62.300 -0.025 0.000 0.823 199 V CB 1.698 33.452 31.823 -0.115 0.000 1.009 199 V HN 0.273 nan 8.190 nan 0.000 0.436 200 V N 4.192 124.106 119.914 -0.000 0.000 2.417 200 V HA 0.482 4.585 4.120 -0.027 0.000 0.291 200 V C -0.280 175.798 176.094 -0.027 0.000 1.024 200 V CA -0.317 61.960 62.300 -0.038 0.000 0.861 200 V CB 1.794 33.575 31.823 -0.072 0.000 0.985 200 V HN 0.970 nan 8.190 nan 0.000 0.436 201 c N 2.844 121.415 118.600 -0.048 0.000 2.381 201 c HA 0.524 5.078 4.570 -0.027 0.000 0.328 201 c C 0.908 174.971 174.090 -0.045 0.000 1.190 201 c CA -0.807 55.493 56.329 -0.048 0.000 1.369 201 c CB 0.286 42.750 42.510 -0.077 0.000 2.029 201 c HN 1.011 nan 8.230 nan 0.000 0.448 202 S N 1.427 117.111 115.700 -0.028 0.000 3.581 202 S HA -0.129 4.325 4.470 -0.027 0.000 0.354 202 S C 1.248 175.831 174.600 -0.028 0.000 1.059 202 S CA 1.745 59.930 58.200 -0.024 0.000 1.060 202 S CB -1.418 61.764 63.200 -0.031 0.000 0.908 202 S HN 2.417 nan 8.310 nan 0.000 0.475 203 G N -0.752 108.029 108.800 -0.032 0.000 2.162 203 G HA2 -0.315 3.628 3.960 -0.027 0.000 0.260 203 G HA3 -0.315 3.628 3.960 -0.027 0.000 0.260 203 G C -0.029 174.820 174.900 -0.085 0.000 0.976 203 G CA 0.864 45.935 45.100 -0.049 0.000 0.655 203 G HN 0.586 nan 8.290 nan 0.000 0.533 210 Q N 1.993 121.809 119.800 0.027 0.000 2.373 210 Q HA 0.479 4.803 4.340 -0.027 0.000 0.210 210 Q C 0.649 176.808 176.000 0.264 0.000 0.913 210 Q CA 0.859 56.701 55.803 0.066 0.000 0.911 210 Q CB 1.605 30.300 28.738 -0.072 0.000 1.040 210 Q HN 0.734 nan 8.270 nan 0.000 0.521 211 G N 0.227 109.193 108.800 0.276 0.000 2.642 211 G HA2 0.673 4.617 3.960 -0.027 0.000 0.293 211 G HA3 0.673 4.617 3.960 -0.027 0.000 0.293 211 G C -1.272 173.733 174.900 0.174 0.000 1.341 211 G CA -0.577 44.720 45.100 0.328 0.000 0.916 211 G HN 0.015 nan 8.290 nan 0.000 0.474 212 I N 0.765 121.437 120.570 0.170 0.000 2.436 212 I HA 0.244 4.398 4.170 -0.027 0.000 0.289 212 I C 0.022 176.276 176.117 0.228 0.000 1.010 212 I CA -1.068 60.322 61.300 0.150 0.000 1.098 212 I CB 2.345 40.392 38.000 0.078 0.000 1.266 212 I HN 0.129 nan 8.210 nan 0.000 0.434 213 V N 5.118 125.190 119.914 0.264 0.000 2.475 213 V HA -0.041 4.062 4.120 -0.027 0.000 0.292 213 V C 0.850 177.014 176.094 0.117 0.000 1.003 213 V CA 0.815 63.260 62.300 0.241 0.000 1.120 213 V CB 0.612 32.571 31.823 0.228 0.000 0.937 213 V HN 0.991 nan 8.190 nan 0.000 0.476 214 S N 5.056 120.730 115.700 -0.043 0.000 3.249 214 S HA 0.355 4.808 4.470 -0.027 0.000 0.237 214 S C -0.020 174.679 174.600 0.165 0.000 1.007 214 S CA 0.064 58.351 58.200 0.145 0.000 0.811 214 S CB 0.569 63.830 63.200 0.101 0.000 0.832 214 S HN 0.887 nan 8.310 nan 0.000 0.573 215 W N -0.036 121.104 121.300 -0.267 0.000 2.923 215 W HA 0.627 5.271 4.660 -0.027 0.000 0.373 215 W C -0.533 175.801 176.519 -0.309 0.000 1.205 215 W CA -0.458 56.730 57.345 -0.261 0.000 1.180 215 W CB 0.327 29.628 29.460 -0.266 0.000 1.477 215 W HN 0.621 nan 8.180 nan 0.000 0.581 216 G N 0.231 109.068 108.800 0.061 0.000 2.356 216 G HA2 0.403 4.347 3.960 -0.027 0.000 0.294 216 G HA3 0.403 4.347 3.960 -0.027 0.000 0.294 216 G C -1.901 173.127 174.900 0.213 0.000 1.423 216 G CA -0.177 44.879 45.100 -0.074 0.000 0.806 216 G HN 0.692 nan 8.290 nan 0.000 0.527 220 c N 1.046 119.683 118.600 0.063 0.000 3.206 220 c HA 0.790 5.344 4.570 -0.027 0.000 0.206 220 c C -0.468 173.654 174.090 0.053 0.000 1.836 220 c CA -0.586 55.778 56.329 0.057 0.000 1.382 220 c CB -0.972 41.565 42.510 0.045 0.000 2.405 220 c HN 0.580 nan 8.230 nan 0.000 0.516 221 Q N 0.236 120.070 119.800 0.055 0.000 2.896 221 Q HA 0.123 4.447 4.340 -0.027 0.000 0.241 221 Q C -1.049 174.973 176.000 0.036 0.000 0.999 221 Q CA -0.385 55.443 55.803 0.042 0.000 0.912 221 Q CB 0.866 29.631 28.738 0.045 0.000 2.012 221 Q HN 0.575 nan 8.270 nan 0.000 0.489 222 K N 1.751 122.165 120.400 0.024 0.000 2.489 222 K HA 0.030 4.333 4.320 -0.027 0.000 0.278 222 K C 0.229 176.825 176.600 -0.007 0.000 1.000 222 K CA 0.502 56.799 56.287 0.016 0.000 1.012 222 K CB 0.235 32.741 32.500 0.011 0.000 0.903 222 K HN 0.589 nan 8.250 nan 0.000 0.485 223 N N 2.077 120.766 118.700 -0.018 0.000 2.713 223 N HA -0.193 4.530 4.740 -0.027 0.000 0.251 223 N C -1.324 174.102 175.510 -0.141 0.000 1.117 223 N CA 1.327 54.337 53.050 -0.066 0.000 0.770 223 N CB -0.694 37.752 38.487 -0.069 0.000 1.137 223 N HN 0.577 nan 8.380 nan 0.000 0.566 224 K N 0.268 120.615 120.400 -0.087 0.000 2.753 224 K HA 0.261 4.565 4.320 -0.027 0.000 0.185 224 K C -2.407 174.228 176.600 0.059 0.000 1.071 224 K CA -1.110 55.118 56.287 -0.098 0.000 0.999 224 K CB 2.193 34.704 32.500 0.017 0.000 1.244 224 K HN 0.031 nan 8.250 nan 0.000 0.594 225 P HA 0.058 nan 4.420 nan 0.000 0.275 225 P C 0.237 177.579 177.300 0.069 0.000 1.266 225 P CA -0.231 62.920 63.100 0.086 0.000 0.793 225 P CB 0.686 32.423 31.700 0.061 0.000 1.074 226 G N -0.831 107.977 108.800 0.012 0.000 2.539 226 G HA2 0.459 4.402 3.960 -0.027 0.000 0.258 226 G HA3 0.459 4.402 3.960 -0.027 0.000 0.258 226 G C -0.769 173.779 174.900 -0.586 0.000 1.202 226 G CA -0.429 44.499 45.100 -0.287 0.000 0.851 226 G HN 0.333 nan 8.290 nan 0.000 0.556 227 V N 1.181 120.409 119.914 -1.144 0.000 2.495 227 V HA 0.479 4.583 4.120 -0.027 0.000 0.298 227 V C -1.144 174.134 176.094 -1.361 0.000 1.031 227 V CA -0.686 60.870 62.300 -1.240 0.000 0.871 227 V CB 1.021 31.700 31.823 -1.908 0.000 0.988 227 V HN 0.636 nan 8.190 nan 0.000 0.432 228 Y N 0.659 120.544 120.300 -0.691 0.000 2.462 228 Y HA 0.480 5.016 4.550 -0.023 0.000 0.346 228 Y C 0.786 176.390 175.900 -0.492 0.000 0.976 228 Y CA -0.932 56.778 58.100 -0.650 0.000 1.044 228 Y CB 1.835 39.669 38.460 -1.044 0.000 1.230 228 Y HN 0.554 nan 8.280 nan 0.000 0.455 229 T N 2.836 117.354 114.554 -0.059 0.000 2.867 229 T HA 0.012 4.345 4.350 -0.027 0.000 0.297 229 T C 0.129 174.956 174.700 0.212 0.000 0.989 229 T CA -0.289 61.847 62.100 0.060 0.000 1.159 229 T CB 0.061 68.937 68.868 0.014 0.000 0.928 229 T HN 0.414 nan 8.240 nan 0.000 0.538 230 K N 4.039 124.652 120.400 0.355 0.000 2.171 230 K HA 0.204 4.508 4.320 -0.027 0.000 0.274 230 K C 1.024 177.885 176.600 0.435 0.000 1.110 230 K CA -0.339 56.248 56.287 0.500 0.000 0.952 230 K CB -0.148 32.605 32.500 0.422 0.000 1.309 230 K HN 0.394 nan 8.250 nan 0.000 0.414 231 V N 3.335 123.473 119.914 0.374 0.000 2.568 231 V HA -0.337 3.767 4.120 -0.027 0.000 0.253 231 V C 2.295 178.557 176.094 0.280 0.000 1.072 231 V CA 1.825 64.329 62.300 0.339 0.000 1.084 231 V CB -1.002 30.950 31.823 0.215 0.000 0.676 231 V HN 1.008 nan 8.190 nan 0.000 0.469 232 c N 0.409 119.110 118.600 0.169 0.000 2.419 232 c HA -0.079 4.474 4.570 -0.027 0.000 0.283 232 c C 2.227 176.346 174.090 0.047 0.000 1.373 232 c CA 0.623 57.002 56.329 0.083 0.000 1.781 232 c CB -1.636 40.889 42.510 0.025 0.000 1.886 232 c HN 0.578 nan 8.230 nan 0.000 0.520 233 N N 0.003 118.711 118.700 0.012 0.000 2.494 233 N HA 0.044 4.768 4.740 -0.027 0.000 0.182 233 N C 0.658 175.933 175.510 -0.391 0.000 1.076 233 N CA 0.974 53.887 53.050 -0.228 0.000 0.908 233 N CB -0.365 37.881 38.487 -0.402 0.000 0.967 233 N HN 0.770 nan 8.380 nan 0.000 0.449 234 Y N -1.106 119.260 120.300 0.110 0.000 2.557 234 Y HA 0.258 4.780 4.550 -0.046 0.000 0.247 234 Y C 1.774 177.812 175.900 0.231 0.000 1.164 234 Y CA -0.276 57.948 58.100 0.205 0.000 1.218 234 Y CB 0.285 38.878 38.460 0.222 0.000 1.210 234 Y HN -0.208 nan 8.280 nan 0.000 0.529 235 V N -0.740 119.309 119.914 0.226 0.000 2.332 235 V HA -0.297 3.806 4.120 -0.027 0.000 0.248 235 V C 2.060 178.224 176.094 0.117 0.000 1.055 235 V CA 2.497 64.886 62.300 0.149 0.000 1.038 235 V CB -0.629 31.242 31.823 0.081 0.000 0.651 235 V HN 0.363 nan 8.190 nan 0.000 0.450 236 S N -1.578 114.193 115.700 0.118 0.000 2.368 236 S HA -0.223 4.230 4.470 -0.027 0.000 0.224 236 S C 1.488 176.163 174.600 0.125 0.000 1.029 236 S CA 1.552 59.804 58.200 0.088 0.000 0.988 236 S CB -0.465 62.781 63.200 0.076 0.000 0.838 236 S HN 0.776 nan 8.310 nan 0.000 0.462 237 W N 2.529 123.865 121.300 0.059 0.000 2.335 237 W HA -0.118 4.514 4.660 -0.046 0.000 0.311 237 W C 1.676 178.215 176.519 0.034 0.000 1.213 237 W CA 1.172 58.568 57.345 0.085 0.000 1.274 237 W CB -0.537 29.064 29.460 0.236 0.000 1.148 237 W HN 0.184 nan 8.180 nan 0.000 0.498 238 I N 0.818 121.430 120.570 0.070 0.000 2.127 238 I HA -0.380 3.774 4.170 -0.027 0.000 0.241 238 I C 2.427 178.327 176.117 -0.362 0.000 1.075 238 I CA 1.938 63.094 61.300 -0.240 0.000 1.334 238 I CB -0.675 37.333 38.000 0.013 0.000 1.040 238 I HN -0.029 nan 8.210 nan 0.000 0.405 239 K N 0.345 120.623 120.400 -0.202 0.000 2.057 239 K HA -0.200 4.104 4.320 -0.027 0.000 0.207 239 K C 2.162 178.608 176.600 -0.258 0.000 1.049 239 K CA 1.312 57.468 56.287 -0.217 0.000 0.931 239 K CB -0.205 32.226 32.500 -0.115 0.000 0.714 239 K HN 0.412 nan 8.250 nan 0.000 0.440 240 Q N -0.003 119.658 119.800 -0.232 0.000 2.119 240 Q HA -0.105 4.219 4.340 -0.027 0.000 0.201 240 Q C 2.012 177.819 176.000 -0.321 0.000 0.972 240 Q CA 1.646 57.318 55.803 -0.218 0.000 0.847 240 Q CB -0.037 28.618 28.738 -0.139 0.000 0.903 240 Q HN 0.287 nan 8.270 nan 0.000 0.433 241 T N 1.028 115.263 114.554 -0.532 0.000 2.770 241 T HA -0.051 4.283 4.350 -0.027 0.000 0.263 241 T C 1.868 176.235 174.700 -0.555 0.000 1.039 241 T CA 0.818 62.556 62.100 -0.602 0.000 1.142 241 T CB -0.125 68.125 68.868 -1.031 0.000 0.868 241 T HN 0.181 nan 8.240 nan 0.000 0.435 242 I N 1.522 121.641 120.570 -0.750 0.000 2.286 242 I HA -0.175 3.979 4.170 -0.027 0.000 0.248 242 I C 2.856 178.731 176.117 -0.403 0.000 1.115 242 I CA 1.063 61.813 61.300 -0.916 0.000 1.392 242 I CB -0.423 36.882 38.000 -1.157 0.000 1.065 242 I HN 0.184 nan 8.210 nan 0.000 0.418 243 A N 0.415 123.061 122.820 -0.290 0.000 2.019 243 A HA -0.163 4.141 4.320 -0.027 0.000 0.219 243 A C 2.279 179.809 177.584 -0.089 0.000 1.164 243 A CA 1.876 53.824 52.037 -0.149 0.000 0.644 243 A CB -0.548 18.375 19.000 -0.129 0.000 0.805 243 A HN 0.529 nan 8.150 nan 0.000 0.449 244 S N -1.138 114.496 115.700 -0.110 0.000 2.577 244 S HA 0.210 4.664 4.470 -0.027 0.000 0.219 244 S C 0.445 175.042 174.600 -0.004 0.000 0.962 244 S CA -0.586 57.582 58.200 -0.054 0.000 0.921 244 S CB -0.083 63.075 63.200 -0.070 0.000 0.789 244 S HN 0.495 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.724 118.700 0.040 0.000 1.763 245 N HA 0.000 4.724 4.740 -0.027 0.000 0.220 245 N CA 0.000 53.151 53.050 0.169 0.000 0.885 245 N CB 0.000 38.660 38.487 0.288 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667