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 1v2u_1_T 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 SScKSASSAI 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 61.293 61.300 -0.012 0.000 1.566 16 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 17 V N 4.047 123.958 119.914 -0.005 0.000 2.427 17 V HA 0.699 4.819 4.120 -0.000 0.000 0.286 17 V C 1.124 177.211 176.094 -0.011 0.000 1.034 17 V CA 0.500 62.792 62.300 -0.013 0.000 0.893 17 V CB 1.350 33.170 31.823 -0.005 0.000 0.982 17 V HN 1.145 nan 8.190 nan 0.000 0.452 18 G N 3.534 112.322 108.800 -0.020 0.000 2.153 18 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.252 18 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.252 18 G C 0.483 175.381 174.900 -0.004 0.000 0.994 18 G CA 0.261 45.346 45.100 -0.025 0.000 0.698 18 G HN 1.295 nan 8.290 nan 0.000 0.521 19 G N -0.768 108.027 108.800 -0.008 0.000 2.606 19 G HA2 0.858 4.818 3.960 -0.000 0.000 0.262 19 G HA3 0.858 4.818 3.960 -0.000 0.000 0.262 19 G C -0.330 174.604 174.900 0.057 0.000 1.394 19 G CA -0.428 44.666 45.100 -0.010 0.000 1.044 19 G HN 1.296 nan 8.290 nan 0.000 0.553 20 Y N -3.267 117.012 120.300 -0.035 0.000 2.609 20 Y HA 0.676 5.226 4.550 -0.000 0.000 0.342 20 Y C -0.133 175.740 175.900 -0.045 0.000 1.058 20 Y CA -1.353 56.726 58.100 -0.035 0.000 1.055 20 Y CB 0.704 39.146 38.460 -0.030 0.000 1.292 20 Y HN 0.399 nan 8.280 nan 0.000 0.476 21 T N 1.927 116.544 114.554 0.105 0.000 2.784 21 T HA 0.063 4.413 4.350 -0.000 0.000 0.291 21 T C 0.859 175.604 174.700 0.076 0.000 0.942 21 T CA -0.197 61.914 62.100 0.018 0.000 1.161 21 T CB 0.107 69.004 68.868 0.047 0.000 0.885 21 T HN 0.921 nan 8.240 nan 0.000 0.534 22 c N 2.833 121.374 118.600 -0.097 0.000 2.413 22 c HA 0.314 4.884 4.570 -0.000 0.000 0.277 22 c C 1.687 175.806 174.090 0.048 0.000 1.228 22 c CA 0.543 56.845 56.329 -0.044 0.000 1.731 22 c CB -1.582 40.822 42.510 -0.178 0.000 2.042 22 c HN 1.216 nan 8.230 nan 0.000 0.468 23 G N -1.029 107.775 108.800 0.005 0.000 2.764 23 G HA2 0.449 4.409 3.960 -0.000 0.000 0.678 23 G HA3 0.449 4.409 3.960 -0.000 0.000 0.678 23 G C -0.546 174.353 174.900 -0.002 0.000 1.341 23 G CA -0.454 44.657 45.100 0.018 0.000 0.836 23 G HN 1.038 nan 8.290 nan 0.000 0.632 24 A N 2.399 125.225 122.820 0.011 0.000 2.553 24 A HA 0.444 4.764 4.320 -0.000 0.000 0.258 24 A C 1.490 179.076 177.584 0.003 0.000 1.069 24 A CA 1.168 53.215 52.037 0.016 0.000 0.767 24 A CB -0.305 18.710 19.000 0.026 0.000 0.997 24 A HN 1.984 nan 8.150 nan 0.000 0.512 25 N N 1.133 119.830 118.700 -0.005 0.000 2.741 25 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 25 N C 0.850 176.332 175.510 -0.047 0.000 1.115 25 N CA 1.598 54.635 53.050 -0.022 0.000 0.724 25 N CB -1.857 36.630 38.487 -0.000 0.000 1.090 25 N HN 1.076 nan 8.380 nan 0.000 0.558 26 T N -3.967 110.551 114.554 -0.061 0.000 3.113 26 T HA 0.223 4.573 4.350 -0.000 0.000 0.256 26 T C 0.844 175.474 174.700 -0.116 0.000 1.131 26 T CA 0.414 62.482 62.100 -0.054 0.000 1.074 26 T CB 0.394 69.250 68.868 -0.020 0.000 0.944 26 T HN 0.045 nan 8.240 nan 0.000 0.516 27 V N 3.472 123.251 119.914 -0.225 0.000 2.361 27 V HA 0.285 4.405 4.120 -0.000 0.000 0.252 27 V C -1.522 174.241 176.094 -0.552 0.000 0.986 27 V CA -1.668 60.333 62.300 -0.498 0.000 1.033 27 V CB 1.030 32.551 31.823 -0.503 0.000 1.282 27 V HN 0.178 nan 8.190 nan 0.000 0.514 28 P HA -0.189 nan 4.420 nan 0.000 0.222 28 P C 1.029 178.278 177.300 -0.085 0.000 1.142 28 P CA 1.535 64.550 63.100 -0.141 0.000 0.788 28 P CB 0.064 31.752 31.700 -0.019 0.000 0.767 29 Y N -1.314 119.011 120.300 0.042 0.000 2.482 29 Y HA 0.374 4.924 4.550 -0.000 0.000 0.270 29 Y C 1.255 177.193 175.900 0.064 0.000 1.152 29 Y CA -1.112 57.019 58.100 0.052 0.000 1.292 29 Y CB -1.393 37.093 38.460 0.044 0.000 1.070 29 Y HN -0.130 nan 8.280 nan 0.000 0.528 30 Q N 2.750 122.455 119.800 -0.158 0.000 2.313 30 Q HA 0.421 4.761 4.340 -0.000 0.000 0.266 30 Q C -0.439 175.653 176.000 0.153 0.000 0.989 30 Q CA -0.341 55.463 55.803 0.002 0.000 0.890 30 Q CB 1.209 29.832 28.738 -0.192 0.000 1.200 30 Q HN 0.353 nan 8.270 nan 0.000 0.396 31 V N 0.748 120.797 119.914 0.225 0.000 3.074 31 V HA 0.850 4.970 4.120 -0.000 0.000 0.314 31 V C -0.803 175.462 176.094 0.285 0.000 1.117 31 V CA -0.685 61.749 62.300 0.223 0.000 1.014 31 V CB 2.075 33.974 31.823 0.127 0.000 1.057 31 V HN 0.736 nan 8.190 nan 0.000 0.438 32 S N 2.572 118.339 115.700 0.111 0.000 2.473 32 S HA 0.709 5.179 4.470 -0.000 0.000 0.307 32 S C -0.729 173.770 174.600 -0.167 0.000 1.094 32 S CA -0.743 57.452 58.200 -0.008 0.000 1.070 32 S CB 0.715 63.692 63.200 -0.373 0.000 1.019 32 S HN 0.804 nan 8.310 nan 0.000 0.480 33 L N 5.246 126.243 121.223 -0.376 0.000 2.276 33 L HA 0.512 4.852 4.340 -0.000 0.000 0.286 33 L C 0.629 177.079 176.870 -0.701 0.000 1.061 33 L CA -0.627 53.859 54.840 -0.590 0.000 0.807 33 L CB 0.903 42.407 42.059 -0.926 0.000 1.177 33 L HN 0.670 nan 8.230 nan 0.000 0.429 38 G N 0.541 109.159 108.800 -0.304 0.000 2.218 38 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 38 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 38 G C -0.196 174.729 174.900 0.041 0.000 0.994 38 G CA 0.631 45.674 45.100 -0.096 0.000 0.637 38 G HN 1.960 nan 8.290 nan 0.000 0.505 39 Y N -2.304 117.972 120.300 -0.040 0.000 2.702 39 Y HA 0.700 5.250 4.550 -0.000 0.000 0.336 39 Y C -0.456 175.450 175.900 0.011 0.000 1.203 39 Y CA -1.411 56.667 58.100 -0.036 0.000 1.072 39 Y CB 0.072 38.509 38.460 -0.038 0.000 1.327 39 Y HN 0.442 nan 8.280 nan 0.000 0.456 40 H N 1.972 121.037 119.070 -0.008 0.000 2.803 40 H HA 0.354 4.910 4.556 -0.000 0.000 0.330 40 H C -0.119 175.256 175.328 0.078 0.000 1.057 40 H CA 0.246 56.217 56.048 -0.129 0.000 1.458 40 H CB 0.582 30.212 29.762 -0.222 0.000 1.470 40 H HN 0.663 nan 8.280 nan 0.000 0.560 41 F N 0.899 120.421 119.950 -0.713 0.000 2.880 41 F HA 0.448 4.975 4.527 -0.000 0.000 0.346 41 F C -0.596 174.940 175.800 -0.440 0.000 1.054 41 F CA -0.706 57.047 58.000 -0.411 0.000 1.151 41 F CB 0.009 38.885 39.000 -0.208 0.000 1.066 41 F HN 0.489 nan 8.300 nan 0.000 0.566 42 c N 0.436 118.318 118.600 -1.196 0.000 3.292 42 c HA 0.742 5.312 4.570 -0.000 0.000 0.338 42 c C 0.567 174.450 174.090 -0.344 0.000 1.323 42 c CA -0.554 55.429 56.329 -0.578 0.000 1.232 42 c CB 1.157 43.396 42.510 -0.452 0.000 1.517 42 c HN 0.712 nan 8.230 nan 0.000 0.470 43 G N -0.178 108.620 108.800 -0.004 0.000 2.613 43 G HA2 0.850 4.810 3.960 -0.000 0.000 0.303 43 G HA3 0.850 4.810 3.960 -0.000 0.000 0.303 43 G C -0.282 174.652 174.900 0.057 0.000 1.312 43 G CA 0.165 45.358 45.100 0.155 0.000 1.036 43 G HN 1.501 nan 8.290 nan 0.000 0.513 44 G N -1.894 106.976 108.800 0.116 0.000 2.495 44 G HA2 0.529 4.489 3.960 -0.000 0.000 0.294 44 G HA3 0.529 4.489 3.960 -0.000 0.000 0.294 44 G C -1.414 173.578 174.900 0.154 0.000 1.397 44 G CA -0.285 44.875 45.100 0.101 0.000 0.790 44 G HN 0.922 nan 8.290 nan 0.000 0.486 45 S N -0.676 115.117 115.700 0.155 0.000 2.557 45 S HA 0.529 4.999 4.470 -0.000 0.000 0.291 45 S C -0.913 173.789 174.600 0.171 0.000 1.116 45 S CA -0.505 57.815 58.200 0.200 0.000 0.992 45 S CB 1.771 65.071 63.200 0.167 0.000 1.028 45 S HN 0.774 nan 8.310 nan 0.000 0.484 46 L N 4.796 126.136 121.223 0.195 0.000 2.315 46 L HA 0.445 4.785 4.340 -0.000 0.000 0.283 46 L C 0.628 177.583 176.870 0.142 0.000 1.089 46 L CA 0.159 55.097 54.840 0.163 0.000 0.833 46 L CB 0.076 42.230 42.059 0.159 0.000 1.170 46 L HN 0.819 nan 8.230 nan 0.000 0.442 47 I N 1.133 121.784 120.570 0.134 0.000 3.941 47 I HA 0.412 4.582 4.170 -0.000 0.000 0.321 47 I C -0.155 176.019 176.117 0.094 0.000 1.284 47 I CA -0.166 61.190 61.300 0.093 0.000 1.226 47 I CB -0.161 37.880 38.000 0.070 0.000 1.045 47 I HN 0.709 nan 8.210 nan 0.000 0.420 48 N N -0.676 118.106 118.700 0.136 0.000 3.355 48 N HA 0.064 4.803 4.740 -0.000 0.000 0.238 48 N C 0.400 175.994 175.510 0.139 0.000 1.466 48 N CA -0.114 53.014 53.050 0.130 0.000 0.882 48 N CB 0.584 39.152 38.487 0.136 0.000 1.406 48 N HN -0.090 nan 8.380 nan 0.000 0.500 49 S N -1.209 114.557 115.700 0.110 0.000 2.465 49 S HA -0.215 4.254 4.470 -0.000 0.000 0.241 49 S C 0.709 175.344 174.600 0.059 0.000 1.000 49 S CA 1.351 59.598 58.200 0.079 0.000 0.964 49 S CB -0.513 62.721 63.200 0.058 0.000 0.763 49 S HN 0.651 nan 8.310 nan 0.000 0.512 50 Q N -1.366 118.491 119.800 0.094 0.000 2.164 50 Q HA 0.292 4.632 4.340 -0.000 0.000 0.226 50 Q C -1.145 174.707 176.000 -0.246 0.000 0.813 50 Q CA -0.258 55.504 55.803 -0.069 0.000 0.978 50 Q CB 0.674 29.352 28.738 -0.100 0.000 1.149 50 Q HN 0.624 nan 8.270 nan 0.000 0.489 51 W N 0.282 121.586 121.300 0.006 0.000 2.915 51 W HA 0.581 5.241 4.660 -0.000 0.000 0.337 51 W C -0.831 175.699 176.519 0.017 0.000 1.102 51 W CA -0.649 56.697 57.345 0.002 0.000 1.224 51 W CB 1.438 30.887 29.460 -0.018 0.000 1.416 51 W HN -0.366 nan 8.180 nan 0.000 0.503 52 V N 3.110 123.180 119.914 0.260 0.000 2.656 52 V HA 0.582 4.702 4.120 -0.000 0.000 0.307 52 V C -0.641 175.568 176.094 0.190 0.000 1.051 52 V CA -1.136 61.271 62.300 0.179 0.000 0.893 52 V CB 1.818 33.703 31.823 0.103 0.000 0.999 52 V HN 0.294 nan 8.190 nan 0.000 0.426 53 V N 3.117 123.124 119.914 0.155 0.000 2.483 53 V HA 0.813 4.933 4.120 -0.000 0.000 0.295 53 V C 0.138 176.301 176.094 0.114 0.000 1.035 53 V CA 0.047 62.433 62.300 0.143 0.000 0.896 53 V CB 1.663 33.563 31.823 0.128 0.000 0.986 53 V HN 0.979 nan 8.190 nan 0.000 0.447 54 S N 2.430 118.188 115.700 0.098 0.000 2.843 54 S HA 0.864 5.334 4.470 -0.000 0.000 0.301 54 S C -0.825 173.790 174.600 0.025 0.000 1.206 54 S CA 0.103 58.336 58.200 0.054 0.000 0.875 54 S CB 1.635 64.849 63.200 0.023 0.000 1.248 54 S HN 1.191 nan 8.310 nan 0.000 0.555 55 A N 0.628 123.425 122.820 -0.039 0.000 2.301 55 A HA 0.758 5.078 4.320 -0.000 0.000 0.312 55 A C 1.129 178.618 177.584 -0.159 0.000 1.182 55 A CA 0.134 52.115 52.037 -0.092 0.000 0.826 55 A CB 0.530 19.431 19.000 -0.166 0.000 1.134 55 A HN 1.371 nan 8.150 nan 0.000 0.501 56 A N 1.261 123.946 122.820 -0.225 0.000 1.972 56 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 56 A C 1.726 179.085 177.584 -0.375 0.000 1.169 56 A CA 1.769 53.551 52.037 -0.425 0.000 0.635 56 A CB -0.940 17.471 19.000 -0.981 0.000 0.810 56 A HN 1.087 nan 8.150 nan 0.000 0.446 57 H N -2.392 116.535 119.070 -0.238 0.000 2.563 57 H HA 0.028 4.584 4.556 -0.000 0.000 0.272 57 H C 1.169 176.553 175.328 0.093 0.000 1.005 57 H CA 1.116 57.173 56.048 0.015 0.000 1.171 57 H CB -0.548 29.307 29.762 0.155 0.000 1.351 57 H HN 0.388 nan 8.280 nan 0.000 0.602 58 c N 1.086 119.553 118.600 -0.221 0.000 2.697 58 c HA 0.092 4.662 4.570 -0.000 0.000 0.267 58 c C 0.825 174.986 174.090 0.118 0.000 1.278 58 c CA -0.668 55.640 56.329 -0.035 0.000 1.708 58 c CB -2.066 40.395 42.510 -0.083 0.000 1.860 58 c HN 0.592 nan 8.230 nan 0.000 0.589 59 Y N 2.946 123.237 120.300 -0.015 0.000 2.702 59 Y HA 0.277 4.827 4.550 -0.000 0.000 0.336 59 Y C 0.288 176.159 175.900 -0.049 0.000 1.235 59 Y CA 0.993 59.088 58.100 -0.008 0.000 1.492 59 Y CB 0.148 38.590 38.460 -0.030 0.000 1.308 59 Y HN 0.269 nan 8.280 nan 0.000 0.589 60 K N 3.508 123.129 120.400 -1.298 0.000 2.587 60 K HA 0.343 4.663 4.320 -0.000 0.000 0.276 60 K C -1.433 174.553 176.600 -1.023 0.000 0.956 60 K CA -0.733 54.939 56.287 -1.025 0.000 0.857 60 K CB 1.837 33.852 32.500 -0.808 0.000 1.431 60 K HN 0.634 nan 8.250 nan 0.000 0.420 61 S N 0.527 115.876 115.700 -0.586 0.000 2.601 61 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 61 S C 0.107 174.565 174.600 -0.237 0.000 1.305 61 S CA 1.048 59.072 58.200 -0.295 0.000 1.022 61 S CB 0.657 63.795 63.200 -0.103 0.000 0.940 61 S HN 0.960 nan 8.310 nan 0.000 0.525 62 G N 3.645 112.356 108.800 -0.148 0.000 2.370 62 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.295 62 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.295 62 G C -0.237 174.584 174.900 -0.133 0.000 1.045 62 G CA 0.169 45.197 45.100 -0.121 0.000 1.199 62 G HN 0.704 nan 8.290 nan 0.000 0.513 63 I N 0.095 120.602 120.570 -0.106 0.000 2.385 63 I HA 0.379 4.549 4.170 -0.000 0.000 0.294 63 I C 0.557 176.638 176.117 -0.060 0.000 0.988 63 I CA -0.445 60.822 61.300 -0.054 0.000 1.265 63 I CB 1.761 39.754 38.000 -0.011 0.000 1.388 63 I HN 0.404 nan 8.210 nan 0.000 0.480 64 Q N 5.609 125.365 119.800 -0.073 0.000 2.331 64 Q HA 0.483 4.823 4.340 -0.000 0.000 0.267 64 Q C -1.656 174.276 176.000 -0.113 0.000 1.006 64 Q CA -0.696 55.049 55.803 -0.097 0.000 0.818 64 Q CB 2.213 30.866 28.738 -0.142 0.000 1.276 64 Q HN 0.483 nan 8.270 nan 0.000 0.450 65 V N 4.686 124.557 119.914 -0.072 0.000 2.465 65 V HA 0.446 4.566 4.120 -0.000 0.000 0.279 65 V C -0.115 175.969 176.094 -0.016 0.000 1.045 65 V CA -0.417 61.850 62.300 -0.056 0.000 0.938 65 V CB 1.321 33.132 31.823 -0.020 0.000 0.986 65 V HN 0.731 nan 8.190 nan 0.000 0.467 66 R N 5.325 125.806 120.500 -0.031 0.000 2.310 66 R HA 0.659 4.999 4.340 -0.000 0.000 0.324 66 R C -1.025 175.345 176.300 0.118 0.000 0.955 66 R CA -0.513 55.629 56.100 0.070 0.000 0.830 66 R CB 1.412 31.641 30.300 -0.118 0.000 1.154 66 R HN 0.582 nan 8.270 nan 0.000 0.458 70 E N 0.462 120.760 120.200 0.164 0.000 2.313 70 E HA 0.408 4.757 4.350 -0.000 0.000 0.272 70 E C 0.096 176.886 176.600 0.317 0.000 1.038 70 E CA -0.153 56.366 56.400 0.199 0.000 0.863 70 E CB 2.579 32.349 29.700 0.117 0.000 1.060 70 E HN 0.225 nan 8.360 nan 0.000 0.402 71 D N 0.821 121.379 120.400 0.265 0.000 3.106 71 D HA -0.064 4.576 4.640 -0.000 0.000 0.216 71 D C -0.160 176.355 176.300 0.357 0.000 1.540 71 D CA -0.134 54.041 54.000 0.292 0.000 1.389 71 D CB 0.242 41.126 40.800 0.140 0.000 1.080 71 D HN 0.238 nan 8.370 nan 0.000 0.270 72 N N 1.293 120.104 118.700 0.185 0.000 2.401 72 N HA 0.083 4.823 4.740 -0.000 0.000 0.255 72 N C 1.186 176.712 175.510 0.026 0.000 1.110 72 N CA -0.079 53.050 53.050 0.131 0.000 0.949 72 N CB 0.637 39.172 38.487 0.081 0.000 1.110 72 N HN 0.451 nan 8.380 nan 0.000 0.490 73 I N 0.223 120.722 120.570 -0.119 0.000 3.334 73 I HA 0.040 4.210 4.170 -0.000 0.000 0.282 73 I C 0.308 176.342 176.117 -0.137 0.000 1.313 73 I CA 0.549 61.683 61.300 -0.276 0.000 1.396 73 I CB -0.095 37.508 38.000 -0.663 0.000 1.054 73 I HN 0.200 nan 8.210 nan 0.000 0.495 74 N N 0.790 119.456 118.700 -0.057 0.000 2.187 74 N HA 0.279 5.019 4.740 -0.000 0.000 0.212 74 N C -0.527 174.989 175.510 0.010 0.000 1.152 74 N CA 0.232 53.270 53.050 -0.021 0.000 0.872 74 N CB 1.943 40.424 38.487 -0.009 0.000 1.025 74 N HN 0.159 nan 8.380 nan 0.000 0.514 75 V N 1.248 121.175 119.914 0.022 0.000 2.623 75 V HA 0.289 4.408 4.120 -0.000 0.000 0.304 75 V C -0.018 176.101 176.094 0.042 0.000 1.054 75 V CA -0.873 61.446 62.300 0.031 0.000 0.882 75 V CB 2.681 34.522 31.823 0.030 0.000 1.002 75 V HN -0.263 nan 8.190 nan 0.000 0.424 76 V N 4.641 124.579 119.914 0.040 0.000 2.403 76 V HA 0.146 4.266 4.120 -0.000 0.000 0.265 76 V C 1.105 177.204 176.094 0.009 0.000 1.034 76 V CA 0.340 62.657 62.300 0.028 0.000 1.036 76 V CB 0.369 32.200 31.823 0.014 0.000 1.032 76 V HN 1.012 nan 8.190 nan 0.000 0.478 77 E N 3.471 123.676 120.200 0.008 0.000 2.415 77 E HA 0.246 4.596 4.350 -0.000 0.000 0.197 77 E C 1.660 178.254 176.600 -0.010 0.000 1.007 77 E CA 0.640 57.043 56.400 0.006 0.000 0.890 77 E CB 0.599 30.312 29.700 0.023 0.000 0.891 77 E HN 1.024 nan 8.360 nan 0.000 0.496 78 G N 1.337 110.118 108.800 -0.033 0.000 2.192 78 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.193 78 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.193 78 G C 0.515 175.384 174.900 -0.051 0.000 0.999 78 G CA -0.118 44.955 45.100 -0.044 0.000 0.659 78 G HN 0.139 nan 8.290 nan 0.000 0.503 79 N N 0.602 119.275 118.700 -0.045 0.000 2.194 79 N HA 0.192 4.932 4.740 -0.000 0.000 0.231 79 N C -0.043 175.435 175.510 -0.053 0.000 1.247 79 N CA 0.103 53.129 53.050 -0.039 0.000 0.884 79 N CB 0.928 39.409 38.487 -0.010 0.000 1.146 79 N HN 0.526 nan 8.380 nan 0.000 0.516 80 E N 1.015 121.152 120.200 -0.106 0.000 2.373 80 E HA 0.248 4.598 4.350 -0.000 0.000 0.263 80 E C -0.160 176.290 176.600 -0.250 0.000 1.073 80 E CA 0.245 56.556 56.400 -0.148 0.000 0.894 80 E CB 0.990 30.542 29.700 -0.247 0.000 1.008 80 E HN 0.017 nan 8.360 nan 0.000 0.420 81 Q N 1.538 121.256 119.800 -0.136 0.000 2.275 81 Q HA 0.342 4.682 4.340 -0.000 0.000 0.266 81 Q C -1.205 174.878 176.000 0.140 0.000 1.002 81 Q CA -0.223 55.524 55.803 -0.094 0.000 0.761 81 Q CB 1.433 30.163 28.738 -0.014 0.000 1.255 81 Q HN 0.504 nan 8.270 nan 0.000 0.446 82 F N 4.170 124.102 119.950 -0.030 0.000 2.361 82 F HA 0.551 5.078 4.527 -0.000 0.000 0.364 82 F C 0.109 175.886 175.800 -0.039 0.000 1.117 82 F CA -0.897 57.080 58.000 -0.040 0.000 1.071 82 F CB 0.996 39.970 39.000 -0.042 0.000 1.188 82 F HN 0.270 nan 8.300 nan 0.000 0.464 83 I N 2.408 123.061 120.570 0.138 0.000 2.499 83 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 83 I C -0.308 175.810 176.117 0.002 0.000 1.048 83 I CA -0.550 60.779 61.300 0.049 0.000 1.062 83 I CB 2.135 40.147 38.000 0.020 0.000 1.238 83 I HN 0.415 nan 8.210 nan 0.000 0.426 84 S N 3.640 119.332 115.700 -0.013 0.000 2.592 84 S HA 0.533 5.003 4.470 -0.000 0.000 0.271 84 S C 0.296 174.862 174.600 -0.057 0.000 1.326 84 S CA -0.661 57.516 58.200 -0.038 0.000 1.024 84 S CB 1.340 64.519 63.200 -0.035 0.000 0.921 84 S HN 0.696 nan 8.310 nan 0.000 0.527 85 A N 1.547 124.329 122.820 -0.063 0.000 2.354 85 A HA 0.470 4.790 4.320 -0.000 0.000 0.269 85 A C 1.157 178.693 177.584 -0.079 0.000 1.109 85 A CA -0.288 51.701 52.037 -0.081 0.000 0.800 85 A CB 0.244 19.207 19.000 -0.061 0.000 1.045 85 A HN 0.892 nan 8.150 nan 0.000 0.489 86 S N 0.848 116.480 115.700 -0.112 0.000 2.497 86 S HA 0.230 4.700 4.470 -0.000 0.000 0.221 86 S C 0.473 175.030 174.600 -0.071 0.000 1.037 86 S CA 0.510 58.655 58.200 -0.091 0.000 0.920 86 S CB -0.029 63.101 63.200 -0.117 0.000 0.800 86 S HN 0.794 nan 8.310 nan 0.000 0.505 87 K N 0.374 120.720 120.400 -0.090 0.000 2.557 87 K HA 0.526 4.846 4.320 -0.000 0.000 0.261 87 K C -1.874 174.730 176.600 0.006 0.000 0.932 87 K CA -0.335 55.934 56.287 -0.030 0.000 0.829 87 K CB 2.021 34.503 32.500 -0.030 0.000 1.358 87 K HN 0.089 nan 8.250 nan 0.000 0.430 88 S N 3.188 118.943 115.700 0.092 0.000 2.500 88 S HA 0.602 5.072 4.470 -0.000 0.000 0.301 88 S C -0.773 173.936 174.600 0.183 0.000 1.092 88 S CA -0.691 57.605 58.200 0.160 0.000 1.030 88 S CB 0.822 64.172 63.200 0.250 0.000 1.031 88 S HN 0.468 nan 8.310 nan 0.000 0.483 89 I N 2.906 123.610 120.570 0.223 0.000 2.493 89 I HA 0.296 4.466 4.170 -0.000 0.000 0.279 89 I C -0.659 175.632 176.117 0.291 0.000 1.045 89 I CA -0.686 60.758 61.300 0.241 0.000 1.106 89 I CB 1.507 39.669 38.000 0.270 0.000 1.216 89 I HN 0.247 nan 8.210 nan 0.000 0.459 90 V N 5.089 125.109 119.914 0.176 0.000 2.649 90 V HA 0.076 4.196 4.120 -0.000 0.000 0.292 90 V C 0.762 176.941 176.094 0.141 0.000 1.055 90 V CA -0.328 62.041 62.300 0.115 0.000 1.023 90 V CB 0.946 32.748 31.823 -0.036 0.000 0.992 90 V HN 0.604 nan 8.190 nan 0.000 0.480 91 H N 8.054 127.079 119.070 -0.074 0.000 3.064 91 H HA -0.005 4.551 4.556 -0.000 0.000 0.329 91 H C -1.357 173.866 175.328 -0.175 0.000 1.020 91 H CA -0.752 55.042 56.048 -0.424 0.000 1.402 91 H CB 1.472 30.846 29.762 -0.647 0.000 1.379 91 H HN 0.432 nan 8.280 nan 0.000 0.594 92 P HA -0.112 nan 4.420 nan 0.000 0.217 92 P C 0.652 177.938 177.300 -0.023 0.000 1.148 92 P CA 1.054 64.023 63.100 -0.218 0.000 0.828 92 P CB 0.350 31.888 31.700 -0.270 0.000 0.783 93 S N -1.896 113.909 115.700 0.175 0.000 2.582 93 S HA 0.094 4.564 4.470 -0.000 0.000 0.234 93 S C 0.268 174.980 174.600 0.186 0.000 0.961 93 S CA -0.673 57.646 58.200 0.198 0.000 0.953 93 S CB -0.982 62.344 63.200 0.210 0.000 0.800 93 S HN 0.198 nan 8.310 nan 0.000 0.471 94 Y N 3.411 123.760 120.300 0.082 0.000 2.717 94 Y HA 0.074 4.624 4.550 -0.000 0.000 0.330 94 Y C 0.297 176.195 175.900 -0.003 0.000 1.217 94 Y CA 0.209 58.318 58.100 0.016 0.000 1.506 94 Y CB 0.310 38.779 38.460 0.014 0.000 1.268 94 Y HN 0.084 nan 8.280 nan 0.000 0.561 95 N N 3.832 122.143 118.700 -0.648 0.000 2.479 95 N HA 0.043 4.783 4.740 -0.000 0.000 0.261 95 N C 0.220 175.181 175.510 -0.915 0.000 0.979 95 N CA 0.183 52.881 53.050 -0.587 0.000 0.930 95 N CB 1.497 39.809 38.487 -0.291 0.000 1.172 95 N HN 0.814 nan 8.380 nan 0.000 0.499 96 S N 2.903 118.110 115.700 -0.823 0.000 2.481 96 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 96 S C 1.053 175.474 174.600 -0.299 0.000 0.996 96 S CA 0.535 58.410 58.200 -0.542 0.000 0.942 96 S CB 0.069 63.142 63.200 -0.213 0.000 0.768 96 S HN 0.488 nan 8.310 nan 0.000 0.520 97 N N 1.580 120.112 118.700 -0.279 0.000 2.395 97 N HA 0.023 4.763 4.740 -0.000 0.000 0.175 97 N C 1.634 176.988 175.510 -0.260 0.000 1.029 97 N CA 1.730 54.649 53.050 -0.218 0.000 0.897 97 N CB -0.041 38.345 38.487 -0.168 0.000 0.991 97 N HN 0.828 nan 8.380 nan 0.000 0.441 98 T N -2.803 111.579 114.554 -0.287 0.000 2.975 98 T HA 0.226 4.576 4.350 -0.000 0.000 0.257 98 T C 0.674 175.163 174.700 -0.350 0.000 1.003 98 T CA -0.174 61.739 62.100 -0.311 0.000 0.932 98 T CB 0.513 69.258 68.868 -0.205 0.000 1.087 98 T HN -0.089 nan 8.240 nan 0.000 0.512 99 L N 1.243 122.294 121.223 -0.286 0.000 4.291 99 L HA -0.140 4.199 4.340 -0.000 0.000 0.413 99 L C 0.271 177.171 176.870 0.050 0.000 1.162 99 L CA 0.318 55.103 54.840 -0.091 0.000 0.961 99 L CB -2.686 39.266 42.059 -0.178 0.000 2.095 99 L HN 0.654 nan 8.230 nan 0.000 0.838 100 N N 1.030 119.710 118.700 -0.034 0.000 2.492 100 N HA 0.134 4.874 4.740 -0.000 0.000 0.262 100 N C 0.574 176.134 175.510 0.083 0.000 1.202 100 N CA 0.557 53.631 53.050 0.040 0.000 0.926 100 N CB 0.121 38.601 38.487 -0.011 0.000 1.078 100 N HN 0.449 nan 8.380 nan 0.000 0.454 101 N N 1.046 119.801 118.700 0.090 0.000 2.758 101 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 101 N C -1.522 173.982 175.510 -0.010 0.000 1.076 101 N CA 0.284 53.285 53.050 -0.081 0.000 0.696 101 N CB -0.820 37.542 38.487 -0.208 0.000 0.979 101 N HN 0.595 nan 8.380 nan 0.000 0.550 102 D N 1.297 121.755 120.400 0.097 0.000 2.551 102 D HA 0.378 5.018 4.640 -0.000 0.000 0.223 102 D C -0.378 175.882 176.300 -0.068 0.000 1.144 102 D CA 0.209 54.284 54.000 0.124 0.000 1.025 102 D CB 0.023 40.995 40.800 0.288 0.000 1.085 102 D HN 0.473 nan 8.370 nan 0.000 0.506 103 I N 2.083 122.542 120.570 -0.185 0.000 2.841 103 I HA 0.429 4.599 4.170 -0.000 0.000 0.298 103 I C -1.864 174.249 176.117 -0.008 0.000 1.304 103 I CA -0.903 60.315 61.300 -0.136 0.000 1.019 103 I CB 1.812 39.616 38.000 -0.327 0.000 1.282 103 I HN 0.189 nan 8.210 nan 0.000 0.432 104 M N 7.389 127.058 119.600 0.116 0.000 2.470 104 M HA 0.545 5.025 4.480 -0.000 0.000 0.285 104 M C -2.327 174.129 176.300 0.261 0.000 1.213 104 M CA -0.622 54.808 55.300 0.217 0.000 0.901 104 M CB 2.352 35.017 32.600 0.110 0.000 1.718 104 M HN 0.543 nan 8.290 nan 0.000 0.469 105 L N 4.321 125.729 121.223 0.308 0.000 2.334 105 L HA 0.677 5.017 4.340 -0.000 0.000 0.273 105 L C -1.113 175.936 176.870 0.298 0.000 1.013 105 L CA -0.799 54.213 54.840 0.288 0.000 0.816 105 L CB 2.175 44.360 42.059 0.210 0.000 1.278 105 L HN 0.683 nan 8.230 nan 0.000 0.431 106 I N 2.703 123.436 120.570 0.271 0.000 2.478 106 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 106 I C -0.493 175.540 176.117 -0.139 0.000 1.042 106 I CA -0.609 60.743 61.300 0.087 0.000 1.067 106 I CB 2.155 40.185 38.000 0.050 0.000 1.233 106 I HN 0.496 nan 8.210 nan 0.000 0.431 107 K N 6.880 126.992 120.400 -0.480 0.000 2.156 107 K HA 0.604 4.924 4.320 -0.000 0.000 0.271 107 K C -0.967 175.338 176.600 -0.492 0.000 0.995 107 K CA -0.561 55.129 56.287 -0.994 0.000 0.890 107 K CB 1.156 32.839 32.500 -1.363 0.000 1.073 107 K HN 0.549 nan 8.250 nan 0.000 0.454 108 L N 4.618 125.585 121.223 -0.428 0.000 2.395 108 L HA 0.195 4.535 4.340 -0.000 0.000 0.269 108 L C 1.448 178.200 176.870 -0.198 0.000 1.133 108 L CA -0.349 54.354 54.840 -0.227 0.000 0.812 108 L CB 0.973 42.941 42.059 -0.151 0.000 1.125 108 L HN 0.734 nan 8.230 nan 0.000 0.452 109 K N 0.716 121.040 120.400 -0.126 0.000 2.147 109 K HA -0.080 4.239 4.320 -0.000 0.000 0.205 109 K C 0.454 177.006 176.600 -0.079 0.000 1.049 109 K CA 1.100 57.330 56.287 -0.095 0.000 0.936 109 K CB 0.078 32.541 32.500 -0.061 0.000 0.722 109 K HN 0.779 nan 8.250 nan 0.000 0.446 110 S N -1.139 114.519 115.700 -0.070 0.000 2.564 110 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 110 S C -0.792 173.779 174.600 -0.048 0.000 1.124 110 S CA -1.165 57.005 58.200 -0.050 0.000 0.869 110 S CB 2.042 65.223 63.200 -0.030 0.000 1.105 110 S HN 0.129 nan 8.310 nan 0.000 0.472 111 A N 1.318 124.118 122.820 -0.032 0.000 2.477 111 A HA 0.659 4.979 4.320 -0.000 0.000 0.246 111 A C 0.783 178.364 177.584 -0.006 0.000 1.078 111 A CA 0.016 52.043 52.037 -0.017 0.000 0.770 111 A CB -0.595 18.405 19.000 0.000 0.000 1.011 111 A HN 1.699 nan 8.150 nan 0.000 0.494 112 A N 2.099 124.922 122.820 0.005 0.000 2.351 112 A HA 0.511 4.831 4.320 -0.000 0.000 0.257 112 A C 0.763 178.356 177.584 0.016 0.000 1.087 112 A CA 0.265 52.310 52.037 0.014 0.000 0.798 112 A CB 0.175 19.192 19.000 0.029 0.000 1.033 112 A HN 1.312 nan 8.150 nan 0.000 0.488 113 S N 1.750 117.456 115.700 0.010 0.000 2.416 113 S HA 0.436 4.906 4.470 -0.000 0.000 0.287 113 S C -0.209 174.401 174.600 0.017 0.000 1.139 113 S CA -0.526 57.680 58.200 0.009 0.000 1.058 113 S CB -0.761 62.438 63.200 -0.001 0.000 0.967 113 S HN 0.483 nan 8.310 nan 0.000 0.495 114 L N 7.135 128.372 121.223 0.023 0.000 2.331 114 L HA 0.446 4.786 4.340 -0.000 0.000 0.278 114 L C 0.828 177.713 176.870 0.024 0.000 1.106 114 L CA -0.304 54.554 54.840 0.030 0.000 0.824 114 L CB 0.232 42.313 42.059 0.037 0.000 1.142 114 L HN 0.799 nan 8.230 nan 0.000 0.443 115 N N 0.007 118.722 118.700 0.025 0.000 3.418 115 N HA 0.163 4.903 4.740 -0.000 0.000 0.316 115 N C 0.376 175.899 175.510 0.023 0.000 1.601 115 N CA -0.361 52.701 53.050 0.019 0.000 0.805 115 N CB 1.028 39.521 38.487 0.011 0.000 1.873 115 N HN 0.371 nan 8.380 nan 0.000 0.615 116 S N -0.488 115.223 115.700 0.018 0.000 2.474 116 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 116 S C 1.300 175.910 174.600 0.018 0.000 0.997 116 S CA 0.501 58.712 58.200 0.019 0.000 0.949 116 S CB -0.402 62.807 63.200 0.014 0.000 0.766 116 S HN 0.507 nan 8.310 nan 0.000 0.517 117 R N -0.039 120.470 120.500 0.016 0.000 2.365 117 R HA 0.358 4.698 4.340 -0.000 0.000 0.223 117 R C -0.762 175.550 176.300 0.018 0.000 0.899 117 R CA 0.104 56.212 56.100 0.012 0.000 1.059 117 R CB 0.868 31.174 30.300 0.010 0.000 1.086 117 R HN 0.259 nan 8.270 nan 0.000 0.522 118 V N 1.282 121.213 119.914 0.029 0.000 2.398 118 V HA 0.605 4.725 4.120 -0.000 0.000 0.282 118 V C -0.732 175.397 176.094 0.059 0.000 1.014 118 V CA -0.752 61.575 62.300 0.044 0.000 0.838 118 V CB 1.315 33.162 31.823 0.040 0.000 1.018 118 V HN 0.189 nan 8.190 nan 0.000 0.432 119 A N 3.442 126.313 122.820 0.084 0.000 2.515 119 A HA 0.958 5.278 4.320 -0.000 0.000 0.296 119 A C -0.040 177.639 177.584 0.158 0.000 1.094 119 A CA -0.393 51.708 52.037 0.107 0.000 0.718 119 A CB 2.055 21.118 19.000 0.105 0.000 1.307 119 A HN 0.917 nan 8.150 nan 0.000 0.408 120 S N 0.154 115.931 115.700 0.129 0.000 2.632 120 S HA 0.698 5.168 4.470 -0.000 0.000 0.271 120 S C -0.252 174.406 174.600 0.097 0.000 1.260 120 S CA -0.350 57.926 58.200 0.127 0.000 1.010 120 S CB 1.018 64.271 63.200 0.088 0.000 0.965 120 S HN 1.223 nan 8.310 nan 0.000 0.534 121 I N 1.101 121.683 120.570 0.020 0.000 2.493 121 I HA 0.490 4.660 4.170 -0.000 0.000 0.298 121 I C -0.150 175.914 176.117 -0.090 0.000 0.998 121 I CA -0.234 60.979 61.300 -0.144 0.000 1.137 121 I CB 1.937 39.628 38.000 -0.515 0.000 1.310 121 I HN 0.789 nan 8.210 nan 0.000 0.445 122 S N 6.455 122.102 115.700 -0.088 0.000 2.580 122 S HA 0.494 4.964 4.470 -0.000 0.000 0.274 122 S C -0.117 174.452 174.600 -0.052 0.000 1.329 122 S CA -0.543 57.626 58.200 -0.052 0.000 1.036 122 S CB 0.447 63.623 63.200 -0.040 0.000 0.919 122 S HN 0.475 nan 8.310 nan 0.000 0.515 123 L N 3.141 124.348 121.223 -0.027 0.000 2.418 123 L HA 0.365 4.705 4.340 -0.000 0.000 0.265 123 L C -2.121 174.741 176.870 -0.012 0.000 1.143 123 L CA -2.088 52.746 54.840 -0.010 0.000 0.809 123 L CB 0.170 42.231 42.059 0.003 0.000 1.124 123 L HN 0.362 nan 8.230 nan 0.000 0.456 124 P HA 0.141 nan 4.420 nan 0.000 0.272 124 P C -0.625 176.671 177.300 -0.006 0.000 1.223 124 P CA -0.368 62.726 63.100 -0.011 0.000 0.784 124 P CB 0.739 32.435 31.700 -0.007 0.000 0.923 128 c N 2.080 120.649 118.600 -0.051 0.000 2.604 128 c HA 0.848 5.418 4.570 -0.000 0.000 0.396 128 c C 1.448 175.473 174.090 -0.108 0.000 1.282 128 c CA 0.229 56.511 56.329 -0.079 0.000 2.292 128 c CB -0.063 42.405 42.510 -0.071 0.000 2.633 128 c HN 1.117 nan 8.230 nan 0.000 0.620 129 A N 2.484 125.202 122.820 -0.169 0.000 2.286 129 A HA 0.692 5.012 4.320 -0.000 0.000 0.286 129 A C 0.372 177.846 177.584 -0.183 0.000 1.097 129 A CA -0.150 51.779 52.037 -0.181 0.000 0.821 129 A CB 0.372 19.230 19.000 -0.237 0.000 1.076 129 A HN 1.090 nan 8.150 nan 0.000 0.490 133 G N 0.182 108.944 108.800 -0.064 0.000 2.241 133 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.244 133 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.244 133 G C 0.535 175.400 174.900 -0.059 0.000 0.998 133 G CA 0.696 45.763 45.100 -0.055 0.000 0.621 133 G HN 1.725 nan 8.290 nan 0.000 0.519 134 T N 1.766 116.275 114.554 -0.075 0.000 2.870 134 T HA 0.445 4.794 4.350 -0.000 0.000 0.300 134 T C 0.402 175.059 174.700 -0.072 0.000 0.989 134 T CA 0.571 62.626 62.100 -0.074 0.000 1.139 134 T CB 1.516 70.325 68.868 -0.098 0.000 0.920 134 T HN 0.618 nan 8.240 nan 0.000 0.537 135 Q N 2.189 121.960 119.800 -0.048 0.000 2.261 135 Q HA 0.424 4.764 4.340 -0.000 0.000 0.252 135 Q C -1.179 174.803 176.000 -0.030 0.000 0.915 135 Q CA -0.529 55.256 55.803 -0.031 0.000 0.915 135 Q CB 0.422 29.159 28.738 -0.002 0.000 1.204 135 Q HN 0.730 nan 8.270 nan 0.000 0.421 136 c N 3.071 121.655 118.600 -0.027 0.000 2.971 136 c HA 0.634 5.204 4.570 -0.000 0.000 0.310 136 c C -1.030 173.066 174.090 0.010 0.000 1.285 136 c CA -0.987 55.328 56.329 -0.023 0.000 1.593 136 c CB 1.379 43.854 42.510 -0.057 0.000 2.076 136 c HN 0.910 nan 8.230 nan 0.000 0.472 137 L N 2.279 123.516 121.223 0.024 0.000 2.305 137 L HA 0.732 5.072 4.340 -0.000 0.000 0.284 137 L C -0.832 176.054 176.870 0.027 0.000 1.013 137 L CA -0.020 54.849 54.840 0.047 0.000 0.819 137 L CB 0.402 42.512 42.059 0.085 0.000 1.227 137 L HN 0.586 nan 8.230 nan 0.000 0.417 138 I N 4.200 124.770 120.570 0.000 0.000 2.441 138 I HA 0.640 4.810 4.170 -0.000 0.000 0.295 138 I C -0.299 175.788 176.117 -0.050 0.000 0.994 138 I CA -0.365 60.931 61.300 -0.007 0.000 1.144 138 I CB 2.003 40.002 38.000 -0.002 0.000 1.314 138 I HN 0.748 nan 8.210 nan 0.000 0.445 139 S N 3.204 118.872 115.700 -0.053 0.000 2.588 139 S HA 1.003 5.473 4.470 -0.000 0.000 0.275 139 S C -0.554 173.944 174.600 -0.171 0.000 1.130 139 S CA -0.754 57.344 58.200 -0.169 0.000 0.855 139 S CB 2.468 65.528 63.200 -0.234 0.000 1.116 139 S HN 1.120 nan 8.310 nan 0.000 0.472 140 G N -0.214 108.400 108.800 -0.310 0.000 2.328 140 G HA2 0.407 4.367 3.960 -0.000 0.000 0.295 140 G HA3 0.407 4.367 3.960 -0.000 0.000 0.295 140 G C -1.452 173.262 174.900 -0.309 0.000 1.413 140 G CA -0.804 44.151 45.100 -0.243 0.000 0.817 140 G HN 0.642 nan 8.290 nan 0.000 0.546 141 W N 1.293 122.574 121.300 -0.032 0.000 3.015 141 W HA 0.401 5.061 4.660 -0.000 0.000 0.429 141 W C 1.010 177.599 176.519 0.117 0.000 0.976 141 W CA -0.153 57.141 57.345 -0.085 0.000 2.086 141 W CB 0.897 30.098 29.460 -0.432 0.000 1.125 141 W HN 0.799 nan 8.180 nan 0.000 0.721 142 G N 1.144 110.141 108.800 0.329 0.000 2.621 142 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.271 142 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.271 142 G C 0.023 175.023 174.900 0.165 0.000 1.236 142 G CA -0.430 44.895 45.100 0.375 0.000 0.958 142 G HN -0.026 nan 8.290 nan 0.000 0.512 143 N N -0.894 117.763 118.700 -0.071 0.000 2.356 143 N HA -0.007 4.732 4.740 -0.000 0.000 0.252 143 N C 1.422 176.812 175.510 -0.200 0.000 1.241 143 N CA 0.846 53.589 53.050 -0.512 0.000 0.861 143 N CB 0.902 39.093 38.487 -0.493 0.000 1.075 143 N HN 0.481 nan 8.380 nan 0.000 0.461 144 T N -0.797 113.639 114.554 -0.195 0.000 3.092 144 T HA 0.249 4.598 4.350 -0.000 0.000 0.258 144 T C 0.039 174.691 174.700 -0.080 0.000 1.031 144 T CA -0.082 61.961 62.100 -0.095 0.000 0.925 144 T CB 0.103 68.933 68.868 -0.064 0.000 1.036 144 T HN 0.199 nan 8.240 nan 0.000 0.544 145 K N 1.799 122.137 120.400 -0.104 0.000 2.270 145 K HA 0.451 4.771 4.320 -0.000 0.000 0.255 145 K C 0.950 177.521 176.600 -0.049 0.000 0.936 145 K CA -0.253 55.994 56.287 -0.067 0.000 0.809 145 K CB 1.978 34.436 32.500 -0.069 0.000 1.131 145 K HN 0.214 nan 8.250 nan 0.000 0.427 146 S N -0.034 115.650 115.700 -0.026 0.000 2.470 146 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 146 S C 0.489 175.084 174.600 -0.008 0.000 1.006 146 S CA 0.135 58.328 58.200 -0.011 0.000 0.934 146 S CB 0.189 63.387 63.200 -0.003 0.000 0.778 146 S HN 0.360 nan 8.310 nan 0.000 0.517 147 S N 0.957 116.649 115.700 -0.013 0.000 2.707 147 S HA 0.735 5.205 4.470 -0.000 0.000 0.303 147 S C 0.165 174.757 174.600 -0.013 0.000 1.132 147 S CA -0.269 57.926 58.200 -0.007 0.000 1.046 147 S CB 1.105 64.303 63.200 -0.003 0.000 1.004 147 S HN 1.087 nan 8.310 nan 0.000 0.483 148 G N 2.332 111.126 108.800 -0.009 0.000 2.526 148 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.250 148 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.250 148 G C -0.878 174.004 174.900 -0.030 0.000 1.289 148 G CA -0.738 44.356 45.100 -0.010 0.000 0.947 148 G HN 0.769 nan 8.290 nan 0.000 0.517 149 T N 0.035 114.573 114.554 -0.027 0.000 2.881 149 T HA 0.711 5.061 4.350 -0.000 0.000 0.290 149 T C -0.515 174.142 174.700 -0.072 0.000 1.000 149 T CA 0.324 62.386 62.100 -0.064 0.000 0.978 149 T CB 1.647 70.546 68.868 0.051 0.000 0.997 149 T HN 1.579 nan 8.240 nan 0.000 0.443 150 S N 2.659 118.235 115.700 -0.206 0.000 2.461 150 S HA 0.445 4.915 4.470 -0.000 0.000 0.245 150 S C -1.783 172.693 174.600 -0.208 0.000 1.039 150 S CA -0.603 57.532 58.200 -0.108 0.000 1.077 150 S CB 0.192 63.355 63.200 -0.062 0.000 1.171 150 S HN 0.559 nan 8.310 nan 0.000 0.433 151 Y N 4.962 125.297 120.300 0.058 0.000 2.326 151 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 151 Y C -1.498 174.447 175.900 0.076 0.000 1.023 151 Y CA -1.506 56.642 58.100 0.079 0.000 1.143 151 Y CB 0.979 39.494 38.460 0.093 0.000 1.183 151 Y HN 0.477 nan 8.280 nan 0.000 0.485 152 P HA 0.135 nan 4.420 nan 0.000 0.276 152 P C -0.519 176.911 177.300 0.217 0.000 1.244 152 P CA -0.241 62.959 63.100 0.167 0.000 0.801 152 P CB 1.763 33.534 31.700 0.119 0.000 1.006 153 D N -0.526 119.978 120.400 0.173 0.000 2.355 153 D HA 0.055 4.695 4.640 -0.000 0.000 0.206 153 D C 0.728 177.183 176.300 0.258 0.000 1.010 153 D CA 0.635 54.728 54.000 0.154 0.000 0.875 153 D CB 0.558 41.411 40.800 0.088 0.000 0.966 153 D HN 0.254 nan 8.370 nan 0.000 0.512 154 V N -0.363 119.702 119.914 0.251 0.000 2.850 154 V HA 0.439 4.559 4.120 -0.000 0.000 0.315 154 V C 0.041 176.187 176.094 0.087 0.000 1.064 154 V CA -1.277 61.171 62.300 0.246 0.000 0.979 154 V CB 1.987 33.875 31.823 0.107 0.000 1.039 154 V HN -0.163 nan 8.190 nan 0.000 0.452 155 L N 3.348 124.486 121.223 -0.143 0.000 2.499 155 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 155 L C 0.234 176.844 176.870 -0.433 0.000 1.195 155 L CA 0.782 55.193 54.840 -0.716 0.000 0.882 155 L CB -0.151 41.462 42.059 -0.743 0.000 1.133 155 L HN 0.725 nan 8.230 nan 0.000 0.483 156 K N 4.008 124.134 120.400 -0.458 0.000 2.156 156 K HA 0.505 4.825 4.320 -0.000 0.000 0.254 156 K C -0.975 175.367 176.600 -0.430 0.000 0.950 156 K CA -0.405 55.672 56.287 -0.350 0.000 0.849 156 K CB 1.659 34.022 32.500 -0.227 0.000 1.100 156 K HN 0.602 nan 8.250 nan 0.000 0.434 157 c N 1.797 120.027 118.600 -0.616 0.000 2.614 157 c HA 0.722 5.292 4.570 -0.000 0.000 0.320 157 c C -0.940 172.746 174.090 -0.675 0.000 1.200 157 c CA -0.790 55.108 56.329 -0.719 0.000 1.700 157 c CB 1.290 43.194 42.510 -1.009 0.000 2.275 157 c HN 0.760 nan 8.230 nan 0.000 0.492 158 L N 2.460 123.512 121.223 -0.285 0.000 2.526 158 L HA 0.496 4.836 4.340 -0.000 0.000 0.263 158 L C -1.122 175.807 176.870 0.098 0.000 0.943 158 L CA -0.179 54.646 54.840 -0.024 0.000 0.859 158 L CB 1.184 43.252 42.059 0.015 0.000 1.313 158 L HN 0.632 nan 8.230 nan 0.000 0.406 159 K N 3.930 124.457 120.400 0.212 0.000 2.183 159 K HA 0.889 5.208 4.320 -0.000 0.000 0.274 159 K C -0.913 175.820 176.600 0.222 0.000 1.009 159 K CA -0.397 56.000 56.287 0.183 0.000 0.888 159 K CB 1.729 34.342 32.500 0.188 0.000 1.078 159 K HN 0.733 nan 8.250 nan 0.000 0.459 160 A N 4.136 127.023 122.820 0.112 0.000 2.549 160 A HA 0.636 4.956 4.320 -0.000 0.000 0.297 160 A C -2.804 174.719 177.584 -0.101 0.000 1.061 160 A CA -1.489 50.553 52.037 0.007 0.000 0.690 160 A CB 1.669 20.676 19.000 0.011 0.000 1.287 160 A HN 0.455 nan 8.150 nan 0.000 0.402 161 P HA 0.550 nan 4.420 nan 0.000 0.287 161 P C -0.695 176.527 177.300 -0.131 0.000 1.270 161 P CA -0.412 62.596 63.100 -0.153 0.000 0.844 161 P CB 1.127 32.728 31.700 -0.164 0.000 1.068 162 I N 2.040 122.554 120.570 -0.093 0.000 2.529 162 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 162 I C 0.696 176.788 176.117 -0.042 0.000 1.082 162 I CA -0.272 60.999 61.300 -0.048 0.000 1.406 162 I CB 0.205 38.116 38.000 -0.147 0.000 1.405 162 I HN 0.116 nan 8.210 nan 0.000 0.548 163 L N 4.549 125.776 121.223 0.008 0.000 2.313 163 L HA 0.441 4.780 4.340 -0.000 0.000 0.268 163 L C 0.423 177.303 176.870 0.017 0.000 1.010 163 L CA -0.864 53.971 54.840 -0.008 0.000 0.814 163 L CB 1.748 43.797 42.059 -0.016 0.000 1.304 163 L HN 0.631 nan 8.230 nan 0.000 0.441 164 S N -1.266 114.437 115.700 0.005 0.000 2.573 164 S HA 0.004 4.474 4.470 -0.000 0.000 0.277 164 S C 0.441 175.058 174.600 0.028 0.000 1.346 164 S CA -0.622 57.586 58.200 0.013 0.000 1.034 164 S CB 0.844 64.047 63.200 0.005 0.000 0.879 164 S HN 0.581 nan 8.310 nan 0.000 0.528 165 D N 2.048 122.470 120.400 0.037 0.000 2.133 165 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 165 D C 2.312 178.631 176.300 0.031 0.000 0.997 165 D CA 2.002 56.029 54.000 0.045 0.000 0.840 165 D CB -0.854 39.975 40.800 0.049 0.000 0.947 165 D HN 0.794 nan 8.370 nan 0.000 0.452 166 S N 0.020 115.735 115.700 0.024 0.000 2.420 166 S HA -0.174 4.296 4.470 -0.000 0.000 0.237 166 S C 2.082 176.692 174.600 0.017 0.000 1.023 166 S CA 1.425 59.637 58.200 0.020 0.000 0.991 166 S CB -0.434 62.775 63.200 0.016 0.000 0.792 166 S HN 0.065 nan 8.310 nan 0.000 0.488 167 S N 0.530 116.238 115.700 0.013 0.000 2.383 167 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 167 S C 1.962 176.564 174.600 0.002 0.000 1.030 167 S CA 1.285 59.489 58.200 0.008 0.000 1.002 167 S CB -0.680 62.523 63.200 0.003 0.000 0.829 167 S HN 0.752 nan 8.310 nan 0.000 0.467 168 c N 0.921 119.519 118.600 -0.004 0.000 2.524 168 c HA 0.194 4.764 4.570 -0.000 0.000 0.284 168 c C 2.499 176.590 174.090 0.003 0.000 1.346 168 c CA -0.098 56.214 56.329 -0.028 0.000 1.739 168 c CB -0.656 41.808 42.510 -0.076 0.000 2.119 168 c HN 0.560 nan 8.230 nan 0.000 0.501 169 K N 0.884 121.297 120.400 0.022 0.000 2.057 169 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 169 K C 2.256 178.878 176.600 0.037 0.000 1.049 169 K CA 1.506 57.818 56.287 0.041 0.000 0.931 169 K CB -0.363 32.162 32.500 0.041 0.000 0.714 169 K HN 0.385 nan 8.250 nan 0.000 0.440 170 S N 0.652 116.369 115.700 0.027 0.000 2.368 170 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 170 S C 1.698 176.315 174.600 0.028 0.000 1.044 170 S CA 1.790 60.005 58.200 0.025 0.000 1.062 170 S CB -0.146 63.066 63.200 0.020 0.000 0.931 170 S HN 0.434 nan 8.310 nan 0.000 0.440 171 A N 0.009 122.846 122.820 0.029 0.000 2.423 171 A HA 0.532 4.852 4.320 -0.000 0.000 0.246 171 A C 0.716 178.328 177.584 0.047 0.000 1.278 171 A CA 0.023 52.080 52.037 0.033 0.000 0.903 171 A CB -0.060 18.957 19.000 0.028 0.000 0.997 171 A HN 0.399 nan 8.150 nan 0.000 0.510 172 S N -0.533 115.203 115.700 0.060 0.000 2.562 172 S HA 0.365 4.835 4.470 -0.000 0.000 0.275 172 S C 0.889 175.540 174.600 0.084 0.000 1.281 172 S CA -0.142 58.117 58.200 0.098 0.000 1.045 172 S CB 0.913 64.196 63.200 0.139 0.000 0.962 172 S HN 0.274 nan 8.310 nan 0.000 0.503 173 S N 2.709 118.460 115.700 0.086 0.000 2.539 173 S HA 0.453 4.923 4.470 -0.000 0.000 0.221 173 S C 0.228 174.845 174.600 0.028 0.000 0.987 173 S CA -0.143 58.084 58.200 0.046 0.000 0.929 173 S CB 0.330 63.548 63.200 0.030 0.000 0.832 173 S HN 0.836 nan 8.310 nan 0.000 0.492 174 A N 1.229 124.086 122.820 0.062 0.000 2.384 174 A HA 0.722 5.042 4.320 -0.000 0.000 0.312 174 A C -0.323 177.297 177.584 0.059 0.000 1.113 174 A CA -0.648 51.382 52.037 -0.012 0.000 0.779 174 A CB 0.722 19.613 19.000 -0.181 0.000 1.307 174 A HN 0.195 nan 8.150 nan 0.000 0.436 175 I N 1.348 121.914 120.570 -0.007 0.000 2.648 175 I HA 0.110 4.279 4.170 -0.000 0.000 0.284 175 I C -0.204 176.001 176.117 0.147 0.000 1.153 175 I CA 0.560 61.886 61.300 0.043 0.000 1.426 175 I CB 0.147 38.142 38.000 -0.008 0.000 1.381 175 I HN 0.388 nan 8.210 nan 0.000 0.571 176 I N 6.037 126.709 120.570 0.171 0.000 2.420 176 I HA 0.139 4.309 4.170 -0.000 0.000 0.282 176 I C 0.668 176.867 176.117 0.136 0.000 1.019 176 I CA -0.423 61.010 61.300 0.221 0.000 1.130 176 I CB 1.712 39.820 38.000 0.180 0.000 1.262 176 I HN 0.618 nan 8.210 nan 0.000 0.454 177 T N 0.931 115.567 114.554 0.136 0.000 2.810 177 T HA 0.143 4.493 4.350 -0.000 0.000 0.277 177 T C 1.285 176.041 174.700 0.094 0.000 0.973 177 T CA -0.216 61.940 62.100 0.093 0.000 0.949 177 T CB 1.374 70.290 68.868 0.079 0.000 1.075 177 T HN 0.576 nan 8.240 nan 0.000 0.537 178 S N -0.057 115.682 115.700 0.066 0.000 2.555 178 S HA -0.022 4.447 4.470 -0.000 0.000 0.230 178 S C 1.030 175.673 174.600 0.072 0.000 0.978 178 S CA -0.015 58.220 58.200 0.058 0.000 0.934 178 S CB -0.608 62.607 63.200 0.026 0.000 0.766 178 S HN 0.693 nan 8.310 nan 0.000 0.533 179 N N 0.967 119.724 118.700 0.095 0.000 2.268 179 N HA 0.353 5.093 4.740 -0.000 0.000 0.204 179 N C -0.391 175.250 175.510 0.218 0.000 1.124 179 N CA 0.285 53.419 53.050 0.139 0.000 0.838 179 N CB 0.233 38.819 38.487 0.165 0.000 0.994 179 N HN 0.542 nan 8.380 nan 0.000 0.489 180 M N 0.205 119.918 119.600 0.188 0.000 2.572 180 M HA 0.459 4.939 4.480 -0.000 0.000 0.299 180 M C -1.179 175.240 176.300 0.198 0.000 1.205 180 M CA -1.063 54.329 55.300 0.153 0.000 0.876 180 M CB 2.544 35.224 32.600 0.133 0.000 1.728 180 M HN -0.072 nan 8.290 nan 0.000 0.458 181 F N -0.629 119.374 119.950 0.087 0.000 2.613 181 F HA 0.824 5.351 4.527 -0.000 0.000 0.314 181 F C -1.306 174.535 175.800 0.068 0.000 1.075 181 F CA -1.424 56.613 58.000 0.062 0.000 0.945 181 F CB 0.904 39.936 39.000 0.054 0.000 1.310 181 F HN 0.624 nan 8.300 nan 0.000 0.467 182 c N 2.848 121.626 118.600 0.298 0.000 2.330 182 c HA 0.907 5.477 4.570 -0.000 0.000 0.344 182 c C -0.190 174.064 174.090 0.273 0.000 1.273 182 c CA 0.259 56.683 56.329 0.158 0.000 1.879 182 c CB -0.481 42.071 42.510 0.070 0.000 2.376 182 c HN 1.147 nan 8.230 nan 0.000 0.534 183 A N 5.655 128.610 122.820 0.224 0.000 2.611 183 A HA 0.593 4.912 4.320 -0.000 0.000 0.282 183 A C -1.423 176.209 177.584 0.080 0.000 1.114 183 A CA -0.372 51.748 52.037 0.138 0.000 0.800 183 A CB 0.209 19.263 19.000 0.089 0.000 1.325 183 A HN 0.818 nan 8.150 nan 0.000 0.411 184 Y N 1.886 122.210 120.300 0.040 0.000 2.299 184 Y HA 0.364 4.914 4.550 -0.000 0.000 0.326 184 Y C 1.357 177.270 175.900 0.021 0.000 1.164 184 Y CA -0.366 57.751 58.100 0.028 0.000 1.234 184 Y CB 1.052 39.528 38.460 0.026 0.000 1.219 184 Y HN 0.605 nan 8.280 nan 0.000 0.497 185 L N 1.052 122.359 121.223 0.141 0.000 2.270 185 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 185 L C 1.278 178.200 176.870 0.086 0.000 1.104 185 L CA 0.776 55.668 54.840 0.086 0.000 0.804 185 L CB -0.023 42.068 42.059 0.054 0.000 0.937 185 L HN 0.649 nan 8.230 nan 0.000 0.450 186 E N 1.097 121.362 120.200 0.108 0.000 2.403 186 E HA 0.156 4.506 4.350 -0.000 0.000 0.187 186 E C 0.598 177.233 176.600 0.058 0.000 1.073 186 E CA 0.264 56.706 56.400 0.070 0.000 0.888 186 E CB -0.031 29.705 29.700 0.059 0.000 1.035 186 E HN 0.336 nan 8.360 nan 0.000 0.471 187 G N 2.679 111.527 108.800 0.080 0.000 3.347 187 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.597 187 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.597 187 G C -0.534 174.381 174.900 0.025 0.000 0.831 187 G CA 0.340 45.475 45.100 0.059 0.000 0.778 187 G HN 0.259 nan 8.290 nan 0.000 0.459 188 K N 0.580 120.965 120.400 -0.025 0.000 7.323 188 K HA -0.030 4.290 4.320 -0.000 0.000 0.689 188 K C -0.325 176.361 176.600 0.143 0.000 2.565 188 K CA 1.498 57.785 56.287 -0.001 0.000 1.883 188 K CB -0.136 32.237 32.500 -0.211 0.000 1.982 188 K HN 1.174 nan 8.250 nan 0.000 0.295 189 D N -0.109 120.360 120.400 0.115 0.000 2.807 189 D HA 0.223 4.863 4.640 -0.000 0.000 0.279 189 D C -1.082 175.281 176.300 0.105 0.000 1.247 189 D CA 0.207 54.287 54.000 0.134 0.000 0.749 189 D CB 1.129 41.986 40.800 0.095 0.000 1.264 189 D HN 0.352 nan 8.370 nan 0.000 0.421 190 S N -0.295 115.484 115.700 0.130 0.000 2.669 190 S HA 0.789 5.259 4.470 -0.000 0.000 0.270 190 S C 0.112 174.757 174.600 0.075 0.000 1.225 190 S CA -0.438 57.831 58.200 0.116 0.000 0.991 190 S CB 1.527 64.839 63.200 0.188 0.000 0.987 190 S HN 0.739 nan 8.310 nan 0.000 0.552 191 c N -0.435 118.216 118.600 0.084 0.000 3.292 191 c HA 0.452 5.022 4.570 -0.000 0.000 0.369 191 c C -1.093 173.078 174.090 0.135 0.000 1.664 191 c CA -0.585 55.792 56.329 0.079 0.000 1.204 191 c CB 0.826 43.361 42.510 0.042 0.000 1.978 191 c HN 1.007 nan 8.230 nan 0.000 0.435 192 Q N 0.600 120.491 119.800 0.152 0.000 2.286 192 Q HA 0.368 4.708 4.340 -0.000 0.000 0.290 192 Q C 1.021 177.226 176.000 0.341 0.000 1.049 192 Q CA 1.490 57.432 55.803 0.232 0.000 0.923 192 Q CB 0.391 29.271 28.738 0.236 0.000 1.183 192 Q HN 1.336 nan 8.270 nan 0.000 0.383 193 G N 2.953 111.950 108.800 0.329 0.000 2.254 193 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.225 193 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.225 193 G C 0.431 175.558 174.900 0.378 0.000 1.003 193 G CA 0.129 45.462 45.100 0.389 0.000 0.622 193 G HN 0.655 nan 8.290 nan 0.000 0.507 194 D N 1.127 121.698 120.400 0.285 0.000 2.333 194 D HA 0.203 4.843 4.640 -0.000 0.000 0.208 194 D C 1.428 177.844 176.300 0.193 0.000 0.984 194 D CA 0.765 54.903 54.000 0.232 0.000 0.873 194 D CB 0.061 40.964 40.800 0.172 0.000 0.935 194 D HN 0.369 nan 8.370 nan 0.000 0.521 195 S N -0.416 115.398 115.700 0.190 0.000 2.571 195 S HA 0.242 4.712 4.470 -0.000 0.000 0.298 195 S C 1.591 176.228 174.600 0.062 0.000 1.280 195 S CA 0.906 59.201 58.200 0.159 0.000 1.052 195 S CB 0.738 64.077 63.200 0.232 0.000 0.799 195 S HN 0.482 nan 8.310 nan 0.000 0.501 196 G N 1.990 110.821 108.800 0.051 0.000 2.234 196 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 196 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 196 G C 0.462 175.413 174.900 0.086 0.000 0.987 196 G CA 0.073 45.187 45.100 0.024 0.000 0.625 196 G HN 1.157 nan 8.290 nan 0.000 0.532 197 G N 0.828 109.703 108.800 0.124 0.000 2.651 197 G HA2 0.562 4.522 3.960 -0.000 0.000 0.260 197 G HA3 0.562 4.522 3.960 -0.000 0.000 0.260 197 G C -1.726 173.266 174.900 0.153 0.000 1.216 197 G CA -0.090 45.095 45.100 0.142 0.000 0.913 197 G HN 0.396 nan 8.290 nan 0.000 0.535 198 P HA 0.368 nan 4.420 nan 0.000 0.282 198 P C -0.921 176.447 177.300 0.113 0.000 1.259 198 P CA -0.476 62.717 63.100 0.155 0.000 0.826 198 P CB 1.988 33.833 31.700 0.241 0.000 1.064 199 V N 2.635 122.594 119.914 0.075 0.000 2.398 199 V HA 0.168 4.288 4.120 -0.000 0.000 0.282 199 V C 0.086 176.189 176.094 0.014 0.000 1.014 199 V CA -0.630 61.678 62.300 0.013 0.000 0.838 199 V CB 1.759 33.563 31.823 -0.032 0.000 1.018 199 V HN 0.261 nan 8.190 nan 0.000 0.432 200 V N 3.923 123.839 119.914 0.003 0.000 2.394 200 V HA 0.494 4.614 4.120 -0.000 0.000 0.282 200 V C -0.126 175.949 176.094 -0.032 0.000 1.031 200 V CA -0.275 62.000 62.300 -0.042 0.000 0.881 200 V CB 1.591 33.373 31.823 -0.069 0.000 0.982 200 V HN 0.967 nan 8.190 nan 0.000 0.451 201 c N 2.633 121.199 118.600 -0.056 0.000 2.431 201 c HA 0.554 5.124 4.570 -0.000 0.000 0.321 201 c C 0.834 174.892 174.090 -0.054 0.000 1.202 201 c CA -0.890 55.404 56.329 -0.057 0.000 1.398 201 c CB 0.527 42.981 42.510 -0.093 0.000 2.047 201 c HN 0.984 nan 8.230 nan 0.000 0.465 202 S N 1.322 117.000 115.700 -0.036 0.000 3.614 202 S HA -0.100 4.370 4.470 -0.000 0.000 0.360 202 S C 1.241 175.822 174.600 -0.033 0.000 1.023 202 S CA 1.643 59.825 58.200 -0.031 0.000 1.114 202 S CB -1.447 61.730 63.200 -0.038 0.000 0.907 202 S HN 2.514 nan 8.310 nan 0.000 0.470 203 G N -0.619 108.163 108.800 -0.032 0.000 2.155 203 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 203 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 203 G C 0.006 174.861 174.900 -0.075 0.000 0.983 203 G CA 0.991 46.065 45.100 -0.042 0.000 0.676 203 G HN 0.604 nan 8.290 nan 0.000 0.528 210 Q N 2.164 121.974 119.800 0.016 0.000 2.391 210 Q HA 0.497 4.836 4.340 -0.000 0.000 0.211 210 Q C 0.642 176.791 176.000 0.248 0.000 0.908 210 Q CA 0.865 56.691 55.803 0.039 0.000 0.920 210 Q CB 1.598 30.267 28.738 -0.115 0.000 1.056 210 Q HN 0.766 nan 8.270 nan 0.000 0.523 211 G N 0.016 108.992 108.800 0.293 0.000 2.695 211 G HA2 0.666 4.626 3.960 -0.000 0.000 0.290 211 G HA3 0.666 4.626 3.960 -0.000 0.000 0.290 211 G C -1.420 173.621 174.900 0.236 0.000 1.410 211 G CA -0.612 44.735 45.100 0.413 0.000 0.844 211 G HN 0.019 nan 8.290 nan 0.000 0.478 212 I N 0.598 121.306 120.570 0.231 0.000 2.498 212 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 212 I C -0.031 176.248 176.117 0.271 0.000 1.032 212 I CA -1.080 60.342 61.300 0.203 0.000 1.073 212 I CB 2.383 40.468 38.000 0.142 0.000 1.251 212 I HN 0.153 nan 8.210 nan 0.000 0.426 213 V N 5.109 125.200 119.914 0.295 0.000 2.475 213 V HA -0.041 4.079 4.120 -0.000 0.000 0.292 213 V C 0.860 177.026 176.094 0.120 0.000 1.003 213 V CA 0.792 63.238 62.300 0.244 0.000 1.120 213 V CB 0.696 32.656 31.823 0.227 0.000 0.937 213 V HN 0.977 nan 8.190 nan 0.000 0.476 214 S N 5.147 120.818 115.700 -0.047 0.000 3.142 214 S HA 0.349 4.819 4.470 -0.000 0.000 0.223 214 S C 0.067 174.803 174.600 0.227 0.000 0.939 214 S CA 0.066 58.373 58.200 0.177 0.000 0.826 214 S CB 0.496 63.806 63.200 0.184 0.000 0.823 214 S HN 0.877 nan 8.310 nan 0.000 0.612 215 W N -0.180 120.995 121.300 -0.207 0.000 2.874 215 W HA 0.660 5.319 4.660 -0.000 0.000 0.403 215 W C -0.387 176.009 176.519 -0.204 0.000 1.144 215 W CA -0.448 56.788 57.345 -0.181 0.000 1.175 215 W CB 0.286 29.647 29.460 -0.165 0.000 1.483 215 W HN 0.570 nan 8.180 nan 0.000 0.591 216 G N 0.070 108.963 108.800 0.155 0.000 2.441 216 G HA2 0.421 4.380 3.960 -0.000 0.000 0.294 216 G HA3 0.421 4.380 3.960 -0.000 0.000 0.294 216 G C -2.032 172.974 174.900 0.176 0.000 1.393 216 G CA -0.226 44.851 45.100 -0.039 0.000 0.796 216 G HN 0.648 nan 8.290 nan 0.000 0.494 220 c N 0.937 119.553 118.600 0.026 0.000 3.327 220 c HA 0.783 5.353 4.570 -0.000 0.000 0.192 220 c C -0.582 173.522 174.090 0.023 0.000 1.603 220 c CA -0.596 55.747 56.329 0.023 0.000 1.222 220 c CB -0.682 41.840 42.510 0.020 0.000 1.981 220 c HN 0.595 nan 8.230 nan 0.000 0.563 221 Q N 0.367 120.186 119.800 0.031 0.000 2.898 221 Q HA 0.127 4.467 4.340 -0.000 0.000 0.228 221 Q C -1.343 174.677 176.000 0.033 0.000 1.012 221 Q CA -0.295 55.525 55.803 0.028 0.000 0.972 221 Q CB 0.909 29.662 28.738 0.025 0.000 2.038 221 Q HN 0.535 nan 8.270 nan 0.000 0.497 222 K N 1.889 122.308 120.400 0.031 0.000 2.436 222 K HA 0.134 4.453 4.320 -0.000 0.000 0.275 222 K C 0.455 177.074 176.600 0.030 0.000 0.999 222 K CA 0.151 56.458 56.287 0.034 0.000 0.980 222 K CB 0.303 32.820 32.500 0.028 0.000 0.919 222 K HN 0.609 nan 8.250 nan 0.000 0.484 223 N N 0.998 119.717 118.700 0.032 0.000 2.936 223 N HA -0.184 4.556 4.740 -0.000 0.000 0.236 223 N C -1.056 174.466 175.510 0.020 0.000 0.930 223 N CA 1.396 54.462 53.050 0.026 0.000 0.966 223 N CB -0.617 37.884 38.487 0.023 0.000 1.090 223 N HN 0.569 nan 8.380 nan 0.000 0.592 224 K N 0.756 121.168 120.400 0.019 0.000 2.687 224 K HA 0.307 4.627 4.320 -0.000 0.000 0.197 224 K C -2.478 174.115 176.600 -0.012 0.000 1.049 224 K CA -1.096 55.192 56.287 0.001 0.000 1.030 224 K CB 2.335 34.841 32.500 0.011 0.000 1.261 224 K HN 0.038 nan 8.250 nan 0.000 0.565 225 P HA 0.086 nan 4.420 nan 0.000 0.277 225 P C 0.224 177.463 177.300 -0.102 0.000 1.271 225 P CA -0.281 62.810 63.100 -0.014 0.000 0.795 225 P CB 0.700 32.401 31.700 0.001 0.000 1.101 226 G N -0.776 107.981 108.800 -0.072 0.000 2.569 226 G HA2 0.432 4.391 3.960 -0.000 0.000 0.249 226 G HA3 0.432 4.391 3.960 -0.000 0.000 0.249 226 G C -0.706 173.860 174.900 -0.558 0.000 1.216 226 G CA -0.403 44.504 45.100 -0.321 0.000 0.845 226 G HN 0.327 nan 8.290 nan 0.000 0.568 227 V N 1.312 120.599 119.914 -1.044 0.000 2.459 227 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 227 V C -1.016 174.362 176.094 -1.194 0.000 1.029 227 V CA -0.596 61.050 62.300 -1.089 0.000 0.874 227 V CB 0.836 31.612 31.823 -1.744 0.000 0.985 227 V HN 0.639 nan 8.190 nan 0.000 0.438 228 Y N 0.759 120.640 120.300 -0.698 0.000 2.499 228 Y HA 0.491 5.041 4.550 -0.000 0.000 0.347 228 Y C 0.801 176.405 175.900 -0.494 0.000 0.987 228 Y CA -0.935 56.771 58.100 -0.658 0.000 1.044 228 Y CB 1.869 39.707 38.460 -1.038 0.000 1.245 228 Y HN 0.516 nan 8.280 nan 0.000 0.461 229 T N 2.573 117.119 114.554 -0.014 0.000 2.853 229 T HA 0.048 4.398 4.350 -0.000 0.000 0.298 229 T C 0.004 174.876 174.700 0.287 0.000 0.978 229 T CA -0.443 61.740 62.100 0.139 0.000 1.152 229 T CB 0.123 69.067 68.868 0.127 0.000 0.914 229 T HN 0.375 nan 8.240 nan 0.000 0.539 230 K N 4.109 124.762 120.400 0.423 0.000 2.171 230 K HA 0.193 4.513 4.320 -0.000 0.000 0.274 230 K C 1.053 177.924 176.600 0.452 0.000 1.110 230 K CA -0.342 56.265 56.287 0.533 0.000 0.952 230 K CB -0.020 32.728 32.500 0.413 0.000 1.309 230 K HN 0.387 nan 8.250 nan 0.000 0.414 231 V N 3.563 123.723 119.914 0.410 0.000 2.392 231 V HA -0.365 3.754 4.120 -0.000 0.000 0.249 231 V C 2.399 178.661 176.094 0.280 0.000 1.059 231 V CA 1.979 64.506 62.300 0.378 0.000 1.051 231 V CB -1.034 30.937 31.823 0.248 0.000 0.658 231 V HN 1.019 nan 8.190 nan 0.000 0.455 232 c N 0.558 119.251 118.600 0.154 0.000 2.401 232 c HA -0.138 4.432 4.570 -0.000 0.000 0.286 232 c C 2.272 176.375 174.090 0.023 0.000 1.332 232 c CA 0.908 57.278 56.329 0.068 0.000 1.795 232 c CB -1.714 40.804 42.510 0.013 0.000 1.922 232 c HN 0.581 nan 8.230 nan 0.000 0.520 233 N N -0.024 118.647 118.700 -0.049 0.000 2.494 233 N HA 0.054 4.794 4.740 -0.000 0.000 0.182 233 N C 0.723 175.992 175.510 -0.402 0.000 1.076 233 N CA 0.953 53.830 53.050 -0.287 0.000 0.908 233 N CB -0.355 37.822 38.487 -0.518 0.000 0.967 233 N HN 0.778 nan 8.380 nan 0.000 0.449 234 Y N -1.098 119.285 120.300 0.137 0.000 2.531 234 Y HA 0.254 4.804 4.550 -0.000 0.000 0.249 234 Y C 1.792 177.845 175.900 0.255 0.000 1.168 234 Y CA -0.296 57.947 58.100 0.239 0.000 1.226 234 Y CB 0.149 38.786 38.460 0.294 0.000 1.177 234 Y HN -0.206 nan 8.280 nan 0.000 0.527 235 V N -0.791 119.267 119.914 0.239 0.000 2.332 235 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 235 V C 2.163 178.329 176.094 0.119 0.000 1.055 235 V CA 2.413 64.802 62.300 0.149 0.000 1.038 235 V CB -0.724 31.145 31.823 0.078 0.000 0.651 235 V HN 0.370 nan 8.190 nan 0.000 0.450 236 S N -1.343 114.436 115.700 0.132 0.000 2.353 236 S HA -0.269 4.201 4.470 -0.000 0.000 0.222 236 S C 1.517 176.201 174.600 0.140 0.000 1.035 236 S CA 1.946 60.209 58.200 0.106 0.000 1.025 236 S CB -0.516 62.747 63.200 0.105 0.000 0.902 236 S HN 0.798 nan 8.310 nan 0.000 0.440 237 W N 2.321 123.666 121.300 0.075 0.000 2.338 237 W HA -0.075 4.585 4.660 -0.000 0.000 0.304 237 W C 1.686 178.219 176.519 0.023 0.000 1.212 237 W CA 1.010 58.401 57.345 0.077 0.000 1.264 237 W CB -0.532 29.047 29.460 0.198 0.000 1.142 237 W HN 0.205 nan 8.180 nan 0.000 0.512 238 I N 0.778 121.295 120.570 -0.090 0.000 2.179 238 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 238 I C 2.446 178.310 176.117 -0.421 0.000 1.088 238 I CA 1.781 62.845 61.300 -0.392 0.000 1.357 238 I CB -0.636 37.306 38.000 -0.096 0.000 1.051 238 I HN -0.058 nan 8.210 nan 0.000 0.409 239 K N 0.355 120.616 120.400 -0.231 0.000 2.057 239 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 239 K C 2.171 178.624 176.600 -0.246 0.000 1.049 239 K CA 1.329 57.484 56.287 -0.220 0.000 0.931 239 K CB -0.155 32.278 32.500 -0.112 0.000 0.714 239 K HN 0.407 nan 8.250 nan 0.000 0.440 240 Q N -0.107 119.566 119.800 -0.212 0.000 2.079 240 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 240 Q C 2.079 177.919 176.000 -0.267 0.000 0.974 240 Q CA 1.692 57.387 55.803 -0.179 0.000 0.840 240 Q CB -0.075 28.608 28.738 -0.093 0.000 0.898 240 Q HN 0.278 nan 8.270 nan 0.000 0.430 241 T N 1.278 115.561 114.554 -0.451 0.000 2.746 241 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 241 T C 1.868 176.243 174.700 -0.543 0.000 1.039 241 T CA 0.914 62.708 62.100 -0.510 0.000 1.142 241 T CB -0.139 68.222 68.868 -0.845 0.000 0.866 241 T HN 0.192 nan 8.240 nan 0.000 0.444 242 I N 1.246 121.353 120.570 -0.773 0.000 2.252 242 I HA -0.140 4.029 4.170 -0.000 0.000 0.245 242 I C 2.844 178.722 176.117 -0.399 0.000 1.102 242 I CA 0.996 61.698 61.300 -0.997 0.000 1.385 242 I CB -0.393 36.941 38.000 -1.111 0.000 1.064 242 I HN 0.192 nan 8.210 nan 0.000 0.414 243 A N -0.454 122.198 122.820 -0.280 0.000 2.067 243 A HA -0.108 4.211 4.320 -0.000 0.000 0.219 243 A C 2.264 179.808 177.584 -0.068 0.000 1.158 243 A CA 1.645 53.603 52.037 -0.132 0.000 0.661 243 A CB -0.315 18.617 19.000 -0.114 0.000 0.801 243 A HN 0.378 nan 8.150 nan 0.000 0.452 244 S N -0.224 115.427 115.700 -0.082 0.000 2.540 244 S HA 0.176 4.646 4.470 -0.000 0.000 0.218 244 S C 0.475 175.095 174.600 0.032 0.000 0.977 244 S CA -0.484 57.702 58.200 -0.024 0.000 0.918 244 S CB -0.014 63.165 63.200 -0.037 0.000 0.806 244 S HN 0.582 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.753 118.700 0.089 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.179 53.050 0.216 0.000 0.885 245 N CB 0.000 38.688 38.487 0.335 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667