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 3gy8_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 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 17 V N 4.118 124.034 119.914 0.002 0.000 2.427 17 V HA 0.678 4.769 4.120 -0.049 0.000 0.286 17 V C 1.179 177.278 176.094 0.009 0.000 1.034 17 V CA 0.532 62.831 62.300 -0.002 0.000 0.893 17 V CB 1.316 33.143 31.823 0.007 0.000 0.982 17 V HN 1.137 nan 8.190 nan 0.000 0.452 18 G N 3.529 112.328 108.800 -0.002 0.000 2.160 18 G HA2 -0.164 3.767 3.960 -0.049 0.000 0.251 18 G HA3 -0.164 3.767 3.960 -0.049 0.000 0.251 18 G C 0.512 175.425 174.900 0.023 0.000 1.008 18 G CA 0.335 45.434 45.100 -0.000 0.000 0.724 18 G HN 1.285 nan 8.290 nan 0.000 0.514 19 G N -0.646 108.165 108.800 0.019 0.000 2.695 19 G HA2 0.847 4.778 3.960 -0.049 0.000 0.213 19 G HA3 0.847 4.778 3.960 -0.049 0.000 0.213 19 G C -0.264 174.696 174.900 0.100 0.000 1.406 19 G CA -0.334 44.787 45.100 0.035 0.000 1.049 19 G HN 1.367 nan 8.290 nan 0.000 0.573 20 Y N -3.398 116.881 120.300 -0.035 0.000 2.615 20 Y HA 0.663 5.207 4.550 -0.009 0.000 0.341 20 Y C -0.279 175.593 175.900 -0.048 0.000 1.089 20 Y CA -1.316 56.763 58.100 -0.035 0.000 1.049 20 Y CB 0.681 39.124 38.460 -0.029 0.000 1.296 20 Y HN 0.393 nan 8.280 nan 0.000 0.470 21 T N 1.804 116.401 114.554 0.071 0.000 2.769 21 T HA 0.072 4.393 4.350 -0.049 0.000 0.293 21 T C 0.840 175.549 174.700 0.016 0.000 0.931 21 T CA -0.198 61.892 62.100 -0.016 0.000 1.139 21 T CB 0.149 69.039 68.868 0.037 0.000 0.881 21 T HN 0.911 nan 8.240 nan 0.000 0.532 22 c N 2.850 121.345 118.600 -0.174 0.000 2.413 22 c HA 0.264 4.805 4.570 -0.049 0.000 0.276 22 c C 1.718 175.832 174.090 0.041 0.000 1.248 22 c CA 0.554 56.814 56.329 -0.115 0.000 1.742 22 c CB -1.666 40.709 42.510 -0.225 0.000 2.017 22 c HN 1.246 nan 8.230 nan 0.000 0.481 23 G N -0.783 108.022 108.800 0.009 0.000 2.911 23 G HA2 0.401 4.332 3.960 -0.049 0.000 0.686 23 G HA3 0.401 4.332 3.960 -0.049 0.000 0.686 23 G C -0.455 174.447 174.900 0.004 0.000 1.136 23 G CA -0.471 44.644 45.100 0.025 0.000 0.764 23 G HN 1.099 nan 8.290 nan 0.000 0.626 24 A N 1.567 124.398 122.820 0.019 0.000 2.545 24 A HA 0.515 4.806 4.320 -0.049 0.000 0.253 24 A C 1.382 178.974 177.584 0.013 0.000 1.074 24 A CA 1.277 53.330 52.037 0.026 0.000 0.760 24 A CB -0.605 18.417 19.000 0.036 0.000 1.005 24 A HN 2.214 nan 8.150 nan 0.000 0.506 25 N N 0.335 119.040 118.700 0.008 0.000 2.741 25 N HA -0.235 4.476 4.740 -0.049 0.000 0.251 25 N C 0.792 176.282 175.510 -0.033 0.000 1.112 25 N CA 1.283 54.328 53.050 -0.007 0.000 0.750 25 N CB -1.745 36.749 38.487 0.012 0.000 1.119 25 N HN 0.950 nan 8.380 nan 0.000 0.561 26 T N -4.073 110.453 114.554 -0.047 0.000 3.085 26 T HA 0.144 4.465 4.350 -0.049 0.000 0.263 26 T C 0.658 175.304 174.700 -0.091 0.000 1.127 26 T CA 0.663 62.740 62.100 -0.037 0.000 1.103 26 T CB 0.372 69.236 68.868 -0.007 0.000 0.921 26 T HN 0.078 nan 8.240 nan 0.000 0.510 27 V N 3.501 123.293 119.914 -0.204 0.000 2.271 27 V HA 0.302 4.392 4.120 -0.049 0.000 0.259 27 V C -1.788 173.978 176.094 -0.546 0.000 1.030 27 V CA -1.613 60.405 62.300 -0.469 0.000 0.957 27 V CB 1.111 32.630 31.823 -0.507 0.000 1.186 27 V HN 0.193 nan 8.190 nan 0.000 0.471 28 P HA -0.080 nan 4.420 nan 0.000 0.237 28 P C 0.925 178.181 177.300 -0.073 0.000 1.178 28 P CA 0.829 63.855 63.100 -0.124 0.000 0.766 28 P CB 0.038 31.738 31.700 0.000 0.000 0.876 29 Y N -1.358 118.972 120.300 0.051 0.000 2.482 29 Y HA 0.354 4.872 4.550 -0.053 0.000 0.270 29 Y C 1.159 177.104 175.900 0.074 0.000 1.152 29 Y CA -1.027 57.109 58.100 0.060 0.000 1.292 29 Y CB -1.316 37.175 38.460 0.051 0.000 1.070 29 Y HN -0.162 nan 8.280 nan 0.000 0.528 30 Q N 2.954 122.585 119.800 -0.281 0.000 2.271 30 Q HA 0.357 4.668 4.340 -0.049 0.000 0.273 30 Q C -0.399 175.692 176.000 0.151 0.000 1.051 30 Q CA -0.368 55.399 55.803 -0.059 0.000 0.901 30 Q CB 0.990 29.580 28.738 -0.246 0.000 1.174 30 Q HN 0.367 nan 8.270 nan 0.000 0.385 31 V N 1.394 121.440 119.914 0.220 0.000 2.881 31 V HA 0.799 4.890 4.120 -0.049 0.000 0.316 31 V C -0.482 175.800 176.094 0.313 0.000 1.070 31 V CA -0.694 61.742 62.300 0.225 0.000 0.976 31 V CB 1.961 33.854 31.823 0.117 0.000 1.038 31 V HN 0.745 nan 8.190 nan 0.000 0.446 32 S N 3.380 119.157 115.700 0.128 0.000 2.451 32 S HA 0.680 5.121 4.470 -0.049 0.000 0.301 32 S C -0.588 173.890 174.600 -0.203 0.000 1.116 32 S CA -0.754 57.439 58.200 -0.012 0.000 1.093 32 S CB 0.459 63.435 63.200 -0.373 0.000 1.017 32 S HN 0.769 nan 8.310 nan 0.000 0.482 33 L N 5.294 126.253 121.223 -0.440 0.000 2.276 33 L HA 0.506 4.817 4.340 -0.049 0.000 0.286 33 L C 0.732 177.128 176.870 -0.791 0.000 1.061 33 L CA -0.638 53.803 54.840 -0.664 0.000 0.807 33 L CB 0.821 42.281 42.059 -0.998 0.000 1.177 33 L HN 0.669 nan 8.230 nan 0.000 0.429 38 G N 0.544 109.077 108.800 -0.445 0.000 2.213 38 G HA2 -0.092 3.839 3.960 -0.049 0.000 0.226 38 G HA3 -0.092 3.839 3.960 -0.049 0.000 0.226 38 G C -0.226 174.636 174.900 -0.063 0.000 0.992 38 G CA 0.608 45.591 45.100 -0.196 0.000 0.632 38 G HN 1.866 nan 8.290 nan 0.000 0.511 39 Y N -2.203 118.073 120.300 -0.039 0.000 2.641 39 Y HA 0.700 5.220 4.550 -0.049 0.000 0.333 39 Y C -0.336 175.570 175.900 0.009 0.000 1.174 39 Y CA -1.466 56.615 58.100 -0.032 0.000 1.057 39 Y CB 0.118 38.561 38.460 -0.028 0.000 1.322 39 Y HN 0.417 nan 8.280 nan 0.000 0.457 40 H N 2.332 121.390 119.070 -0.020 0.000 2.964 40 H HA 0.268 4.795 4.556 -0.048 0.000 0.328 40 H C -0.071 175.334 175.328 0.129 0.000 1.030 40 H CA 0.622 56.602 56.048 -0.113 0.000 1.445 40 H CB 0.503 30.146 29.762 -0.199 0.000 1.449 40 H HN 0.675 nan 8.280 nan 0.000 0.581 41 F N 0.940 120.518 119.950 -0.621 0.000 2.880 41 F HA 0.438 4.937 4.527 -0.047 0.000 0.346 41 F C -0.600 174.981 175.800 -0.366 0.000 1.054 41 F CA -0.743 57.079 58.000 -0.298 0.000 1.151 41 F CB -0.033 38.933 39.000 -0.055 0.000 1.066 41 F HN 0.474 nan 8.300 nan 0.000 0.566 42 c N 0.599 118.488 118.600 -1.186 0.000 3.307 42 c HA 0.734 5.275 4.570 -0.049 0.000 0.333 42 c C 0.652 174.499 174.090 -0.406 0.000 1.291 42 c CA -0.613 55.372 56.329 -0.573 0.000 1.273 42 c CB 1.129 43.358 42.510 -0.469 0.000 1.580 42 c HN 0.707 nan 8.230 nan 0.000 0.481 43 G N 0.053 108.859 108.800 0.009 0.000 2.535 43 G HA2 0.788 4.719 3.960 -0.049 0.000 0.303 43 G HA3 0.788 4.719 3.960 -0.049 0.000 0.303 43 G C -0.231 174.694 174.900 0.042 0.000 1.237 43 G CA 0.235 45.433 45.100 0.164 0.000 0.986 43 G HN 1.488 nan 8.290 nan 0.000 0.494 44 G N -1.784 107.079 108.800 0.105 0.000 2.547 44 G HA2 0.505 4.436 3.960 -0.049 0.000 0.291 44 G HA3 0.505 4.436 3.960 -0.049 0.000 0.291 44 G C -1.290 173.702 174.900 0.154 0.000 1.471 44 G CA -0.351 44.804 45.100 0.091 0.000 0.798 44 G HN 0.805 nan 8.290 nan 0.000 0.504 45 S N -0.365 115.435 115.700 0.166 0.000 2.502 45 S HA 0.523 4.964 4.470 -0.049 0.000 0.304 45 S C -0.549 174.168 174.600 0.194 0.000 1.097 45 S CA -0.535 57.803 58.200 0.229 0.000 1.045 45 S CB 1.685 65.007 63.200 0.204 0.000 1.019 45 S HN 0.702 nan 8.310 nan 0.000 0.481 46 L N 4.879 126.233 121.223 0.219 0.000 2.361 46 L HA 0.392 4.703 4.340 -0.049 0.000 0.278 46 L C 0.633 177.599 176.870 0.159 0.000 1.113 46 L CA 0.320 55.267 54.840 0.178 0.000 0.849 46 L CB 0.058 42.219 42.059 0.170 0.000 1.155 46 L HN 0.815 nan 8.230 nan 0.000 0.452 47 I N 1.650 122.310 120.570 0.150 0.000 3.939 47 I HA 0.309 4.450 4.170 -0.049 0.000 0.313 47 I C 0.430 176.610 176.117 0.106 0.000 1.274 47 I CA -0.082 61.281 61.300 0.105 0.000 1.301 47 I CB -0.153 37.894 38.000 0.078 0.000 1.105 47 I HN 0.709 nan 8.210 nan 0.000 0.427 48 N N 0.397 119.193 118.700 0.160 0.000 3.344 48 N HA 0.108 4.819 4.740 -0.049 0.000 0.296 48 N C 0.432 176.032 175.510 0.151 0.000 1.571 48 N CA 0.083 53.220 53.050 0.145 0.000 0.844 48 N CB 1.019 39.590 38.487 0.140 0.000 1.718 48 N HN -0.046 nan 8.380 nan 0.000 0.589 49 S N -1.204 114.568 115.700 0.119 0.000 2.442 49 S HA -0.209 4.232 4.470 -0.049 0.000 0.236 49 S C 1.204 175.837 174.600 0.056 0.000 1.007 49 S CA 1.241 59.490 58.200 0.081 0.000 0.965 49 S CB -0.373 62.863 63.200 0.060 0.000 0.773 49 S HN 0.674 nan 8.310 nan 0.000 0.504 50 Q N -1.075 118.773 119.800 0.080 0.000 2.149 50 Q HA 0.312 4.623 4.340 -0.049 0.000 0.221 50 Q C -1.508 174.286 176.000 -0.344 0.000 0.807 50 Q CA -0.400 55.340 55.803 -0.104 0.000 1.000 50 Q CB 0.706 29.363 28.738 -0.135 0.000 1.157 50 Q HN 0.653 nan 8.270 nan 0.000 0.487 51 W N -0.172 121.132 121.300 0.007 0.000 2.957 51 W HA 0.534 5.165 4.660 -0.050 0.000 0.336 51 W C -0.979 175.551 176.519 0.019 0.000 1.087 51 W CA -0.623 56.724 57.345 0.002 0.000 1.235 51 W CB 1.492 30.940 29.460 -0.020 0.000 1.399 51 W HN -0.327 nan 8.180 nan 0.000 0.480 52 V N 3.816 123.883 119.914 0.255 0.000 2.628 52 V HA 0.534 4.625 4.120 -0.049 0.000 0.306 52 V C -0.726 175.493 176.094 0.210 0.000 1.045 52 V CA -1.157 61.255 62.300 0.186 0.000 0.905 52 V CB 1.892 33.778 31.823 0.104 0.000 0.997 52 V HN 0.318 nan 8.190 nan 0.000 0.436 53 V N 4.305 124.320 119.914 0.170 0.000 2.472 53 V HA 0.821 4.912 4.120 -0.049 0.000 0.290 53 V C 0.047 176.211 176.094 0.117 0.000 1.037 53 V CA 0.534 62.927 62.300 0.155 0.000 0.908 53 V CB 1.850 33.761 31.823 0.146 0.000 0.985 53 V HN 1.028 nan 8.190 nan 0.000 0.454 54 S N 4.357 120.114 115.700 0.095 0.000 2.903 54 S HA 0.871 5.312 4.470 -0.049 0.000 0.314 54 S C -0.425 174.172 174.600 -0.006 0.000 1.177 54 S CA -0.051 58.172 58.200 0.038 0.000 0.859 54 S CB 1.673 64.877 63.200 0.006 0.000 1.265 54 S HN 1.430 nan 8.310 nan 0.000 0.584 55 A N 0.708 123.474 122.820 -0.090 0.000 2.331 55 A HA 0.701 4.992 4.320 -0.049 0.000 0.283 55 A C 1.224 178.664 177.584 -0.240 0.000 1.142 55 A CA 0.205 52.141 52.037 -0.169 0.000 0.812 55 A CB 0.220 19.026 19.000 -0.323 0.000 1.074 55 A HN 1.314 nan 8.150 nan 0.000 0.497 56 A N 1.359 123.973 122.820 -0.344 0.000 1.978 56 A HA -0.191 4.100 4.320 -0.049 0.000 0.220 56 A C 1.768 179.082 177.584 -0.450 0.000 1.170 56 A CA 1.849 53.532 52.037 -0.590 0.000 0.636 56 A CB -1.007 17.150 19.000 -1.405 0.000 0.810 56 A HN 1.104 nan 8.150 nan 0.000 0.448 57 H N -2.150 116.772 119.070 -0.247 0.000 2.561 57 H HA -0.018 4.508 4.556 -0.050 0.000 0.278 57 H C 1.336 176.730 175.328 0.111 0.000 1.014 57 H CA 1.230 57.310 56.048 0.054 0.000 1.211 57 H CB -0.591 29.269 29.762 0.163 0.000 1.365 57 H HN 0.413 nan 8.280 nan 0.000 0.594 58 c N 0.968 119.431 118.600 -0.229 0.000 2.626 58 c HA 0.063 4.604 4.570 -0.049 0.000 0.266 58 c C 0.957 175.130 174.090 0.140 0.000 1.317 58 c CA -0.631 55.704 56.329 0.009 0.000 1.716 58 c CB -2.141 40.334 42.510 -0.058 0.000 1.819 58 c HN 0.599 nan 8.230 nan 0.000 0.578 59 Y N 3.349 123.647 120.300 -0.004 0.000 2.717 59 Y HA 0.249 4.770 4.550 -0.049 0.000 0.330 59 Y C 0.261 176.148 175.900 -0.022 0.000 1.217 59 Y CA 0.947 59.051 58.100 0.006 0.000 1.506 59 Y CB 0.024 38.478 38.460 -0.010 0.000 1.268 59 Y HN 0.289 nan 8.280 nan 0.000 0.561 60 K N 3.481 123.234 120.400 -1.078 0.000 2.556 60 K HA 0.381 4.672 4.320 -0.049 0.000 0.274 60 K C -1.015 175.035 176.600 -0.917 0.000 0.966 60 K CA -1.042 54.610 56.287 -1.058 0.000 0.865 60 K CB 1.886 33.950 32.500 -0.727 0.000 1.444 60 K HN 0.542 nan 8.250 nan 0.000 0.433 61 S N -0.054 115.298 115.700 -0.580 0.000 2.585 61 S HA 0.407 4.847 4.470 -0.049 0.000 0.273 61 S C 0.826 175.293 174.600 -0.221 0.000 1.339 61 S CA 0.342 58.385 58.200 -0.263 0.000 1.028 61 S CB 0.887 64.007 63.200 -0.133 0.000 0.906 61 S HN 0.948 nan 8.310 nan 0.000 0.528 62 G N 1.043 109.762 108.800 -0.136 0.000 2.225 62 G HA2 -0.231 3.700 3.960 -0.049 0.000 0.264 62 G HA3 -0.231 3.700 3.960 -0.049 0.000 0.264 62 G C -0.157 174.669 174.900 -0.123 0.000 1.060 62 G CA -0.348 44.681 45.100 -0.119 0.000 0.833 62 G HN 0.631 nan 8.290 nan 0.000 0.498 63 I N 0.245 120.760 120.570 -0.091 0.000 2.441 63 I HA 0.266 4.407 4.170 -0.049 0.000 0.287 63 I C 0.748 176.830 176.117 -0.059 0.000 1.049 63 I CA -0.103 61.179 61.300 -0.029 0.000 1.381 63 I CB 1.422 39.441 38.000 0.032 0.000 1.409 63 I HN 0.278 nan 8.210 nan 0.000 0.523 64 Q N 5.756 125.505 119.800 -0.085 0.000 2.307 64 Q HA 0.434 4.745 4.340 -0.049 0.000 0.262 64 Q C -1.401 174.517 176.000 -0.136 0.000 0.961 64 Q CA -0.732 55.002 55.803 -0.115 0.000 0.882 64 Q CB 1.926 30.561 28.738 -0.171 0.000 1.264 64 Q HN 0.468 nan 8.270 nan 0.000 0.446 65 V N 5.089 124.949 119.914 -0.089 0.000 2.461 65 V HA 0.365 4.456 4.120 -0.049 0.000 0.275 65 V C -0.054 176.020 176.094 -0.034 0.000 1.047 65 V CA -0.259 61.997 62.300 -0.072 0.000 0.955 65 V CB 1.142 32.945 31.823 -0.032 0.000 0.988 65 V HN 0.715 nan 8.190 nan 0.000 0.471 66 R N 5.133 125.598 120.500 -0.058 0.000 2.288 66 R HA 0.610 4.921 4.340 -0.049 0.000 0.326 66 R C -1.213 175.147 176.300 0.100 0.000 0.959 66 R CA -0.604 55.525 56.100 0.048 0.000 0.834 66 R CB 1.248 31.447 30.300 -0.168 0.000 1.157 66 R HN 0.495 nan 8.270 nan 0.000 0.470 70 E N 0.703 121.007 120.200 0.173 0.000 2.338 70 E HA 0.340 4.661 4.350 -0.049 0.000 0.272 70 E C 0.149 176.947 176.600 0.330 0.000 1.029 70 E CA -0.064 56.454 56.400 0.197 0.000 0.872 70 E CB 2.448 32.182 29.700 0.057 0.000 1.015 70 E HN 0.250 nan 8.360 nan 0.000 0.417 71 D N 1.337 121.889 120.400 0.254 0.000 3.061 71 D HA -0.069 4.542 4.640 -0.049 0.000 0.243 71 D C 0.020 176.541 176.300 0.368 0.000 1.572 71 D CA -0.103 54.085 54.000 0.313 0.000 1.269 71 D CB 0.201 41.095 40.800 0.155 0.000 1.023 71 D HN 0.239 nan 8.370 nan 0.000 0.280 72 N N 1.109 119.922 118.700 0.188 0.000 2.416 72 N HA 0.036 4.746 4.740 -0.049 0.000 0.265 72 N C 1.152 176.669 175.510 0.011 0.000 1.195 72 N CA 0.009 53.137 53.050 0.130 0.000 0.943 72 N CB 0.485 39.021 38.487 0.083 0.000 1.115 72 N HN 0.441 nan 8.380 nan 0.000 0.481 73 I N 0.401 120.882 120.570 -0.149 0.000 3.291 73 I HA 0.074 4.215 4.170 -0.049 0.000 0.279 73 I C 0.594 176.609 176.117 -0.170 0.000 1.294 73 I CA 0.496 61.586 61.300 -0.351 0.000 1.428 73 I CB -0.069 37.428 38.000 -0.839 0.000 1.070 73 I HN 0.197 nan 8.210 nan 0.000 0.478 74 N N 0.794 119.450 118.700 -0.074 0.000 2.205 74 N HA 0.257 4.968 4.740 -0.049 0.000 0.201 74 N C -0.397 175.116 175.510 0.005 0.000 1.128 74 N CA 0.292 53.325 53.050 -0.028 0.000 0.867 74 N CB 1.640 40.123 38.487 -0.008 0.000 0.996 74 N HN 0.181 nan 8.380 nan 0.000 0.503 75 V N 1.035 120.959 119.914 0.017 0.000 2.686 75 V HA 0.311 4.402 4.120 -0.049 0.000 0.306 75 V C -0.003 176.116 176.094 0.042 0.000 1.065 75 V CA -0.925 61.393 62.300 0.030 0.000 0.894 75 V CB 2.692 34.533 31.823 0.029 0.000 1.004 75 V HN -0.299 nan 8.190 nan 0.000 0.424 76 V N 4.148 124.087 119.914 0.042 0.000 2.415 76 V HA 0.180 4.271 4.120 -0.049 0.000 0.267 76 V C 0.996 177.094 176.094 0.006 0.000 1.042 76 V CA 0.340 62.655 62.300 0.025 0.000 1.000 76 V CB 0.604 32.430 31.823 0.005 0.000 1.015 76 V HN 1.030 nan 8.190 nan 0.000 0.478 77 E N 3.412 123.615 120.200 0.005 0.000 2.473 77 E HA 0.276 4.596 4.350 -0.049 0.000 0.204 77 E C 1.571 178.165 176.600 -0.010 0.000 0.994 77 E CA 0.622 57.025 56.400 0.006 0.000 0.945 77 E CB 0.837 30.551 29.700 0.024 0.000 0.990 77 E HN 1.027 nan 8.360 nan 0.000 0.493 78 G N 1.681 110.461 108.800 -0.033 0.000 2.192 78 G HA2 -0.214 3.717 3.960 -0.049 0.000 0.193 78 G HA3 -0.214 3.717 3.960 -0.049 0.000 0.193 78 G C 0.497 175.366 174.900 -0.052 0.000 0.999 78 G CA 0.005 45.077 45.100 -0.047 0.000 0.659 78 G HN 0.239 nan 8.290 nan 0.000 0.503 79 N N 0.279 118.954 118.700 -0.041 0.000 2.177 79 N HA 0.322 5.033 4.740 -0.049 0.000 0.218 79 N C -0.038 175.445 175.510 -0.045 0.000 1.182 79 N CA -0.221 52.809 53.050 -0.032 0.000 0.882 79 N CB 0.652 39.138 38.487 -0.002 0.000 1.052 79 N HN 0.408 nan 8.380 nan 0.000 0.519 80 E N 1.182 121.323 120.200 -0.099 0.000 2.366 80 E HA 0.189 4.510 4.350 -0.049 0.000 0.266 80 E C -0.373 176.095 176.600 -0.221 0.000 1.051 80 E CA 0.265 56.581 56.400 -0.140 0.000 0.884 80 E CB 0.721 30.250 29.700 -0.284 0.000 1.006 80 E HN 0.130 nan 8.360 nan 0.000 0.417 81 Q N 1.916 121.657 119.800 -0.099 0.000 2.321 81 Q HA 0.421 4.732 4.340 -0.049 0.000 0.270 81 Q C -1.002 175.080 176.000 0.137 0.000 1.032 81 Q CA -0.338 55.414 55.803 -0.085 0.000 0.784 81 Q CB 1.756 30.486 28.738 -0.012 0.000 1.264 81 Q HN 0.492 nan 8.270 nan 0.000 0.448 82 F N 3.515 123.443 119.950 -0.037 0.000 2.426 82 F HA 0.586 5.083 4.527 -0.050 0.000 0.348 82 F C 0.008 175.780 175.800 -0.046 0.000 1.124 82 F CA -1.000 56.971 58.000 -0.048 0.000 1.008 82 F CB 1.159 40.128 39.000 -0.052 0.000 1.139 82 F HN 0.277 nan 8.300 nan 0.000 0.452 83 I N 2.125 122.775 120.570 0.133 0.000 2.534 83 I HA 0.192 4.333 4.170 -0.049 0.000 0.288 83 I C -0.333 175.781 176.117 -0.004 0.000 1.077 83 I CA -0.570 60.756 61.300 0.043 0.000 1.051 83 I CB 2.196 40.203 38.000 0.011 0.000 1.234 83 I HN 0.419 nan 8.210 nan 0.000 0.425 84 S N 3.589 119.277 115.700 -0.020 0.000 2.572 84 S HA 0.432 4.873 4.470 -0.049 0.000 0.279 84 S C 0.369 174.929 174.600 -0.066 0.000 1.341 84 S CA -0.608 57.565 58.200 -0.045 0.000 1.043 84 S CB 1.077 64.253 63.200 -0.041 0.000 0.887 84 S HN 0.678 nan 8.310 nan 0.000 0.516 85 A N 2.156 124.933 122.820 -0.071 0.000 2.440 85 A HA 0.346 4.637 4.320 -0.049 0.000 0.251 85 A C 1.278 178.809 177.584 -0.087 0.000 1.089 85 A CA -0.124 51.859 52.037 -0.090 0.000 0.779 85 A CB 0.091 19.053 19.000 -0.062 0.000 1.022 85 A HN 0.922 nan 8.150 nan 0.000 0.492 86 S N 1.373 116.999 115.700 -0.124 0.000 2.470 86 S HA 0.187 4.627 4.470 -0.049 0.000 0.222 86 S C 0.572 175.126 174.600 -0.076 0.000 1.024 86 S CA 0.694 58.834 58.200 -0.100 0.000 0.931 86 S CB 0.002 63.126 63.200 -0.126 0.000 0.791 86 S HN 0.762 nan 8.310 nan 0.000 0.513 87 K N 0.399 120.739 120.400 -0.100 0.000 2.557 87 K HA 0.497 4.788 4.320 -0.049 0.000 0.257 87 K C -1.823 174.781 176.600 0.008 0.000 0.933 87 K CA -0.296 55.973 56.287 -0.031 0.000 0.820 87 K CB 2.098 34.580 32.500 -0.030 0.000 1.330 87 K HN 0.104 nan 8.250 nan 0.000 0.432 88 S N 3.302 119.067 115.700 0.108 0.000 2.482 88 S HA 0.599 5.040 4.470 -0.049 0.000 0.303 88 S C -0.688 174.028 174.600 0.193 0.000 1.091 88 S CA -0.662 57.650 58.200 0.186 0.000 1.057 88 S CB 0.751 64.132 63.200 0.302 0.000 1.031 88 S HN 0.445 nan 8.310 nan 0.000 0.485 89 I N 3.024 123.735 120.570 0.235 0.000 2.476 89 I HA 0.308 4.449 4.170 -0.049 0.000 0.281 89 I C -0.674 175.616 176.117 0.288 0.000 1.040 89 I CA -0.673 60.772 61.300 0.242 0.000 1.094 89 I CB 1.614 39.778 38.000 0.273 0.000 1.219 89 I HN 0.252 nan 8.210 nan 0.000 0.450 90 V N 5.280 125.288 119.914 0.157 0.000 2.649 90 V HA 0.116 4.207 4.120 -0.049 0.000 0.292 90 V C 0.696 176.867 176.094 0.128 0.000 1.055 90 V CA -0.413 61.941 62.300 0.090 0.000 1.023 90 V CB 1.078 32.862 31.823 -0.065 0.000 0.992 90 V HN 0.604 nan 8.190 nan 0.000 0.480 91 H N 7.707 126.712 119.070 -0.109 0.000 3.115 91 H HA -0.008 4.520 4.556 -0.048 0.000 0.324 91 H C -1.422 173.801 175.328 -0.175 0.000 1.007 91 H CA -0.737 55.036 56.048 -0.458 0.000 1.385 91 H CB 1.506 30.856 29.762 -0.687 0.000 1.351 91 H HN 0.415 nan 8.280 nan 0.000 0.592 92 P HA -0.118 nan 4.420 nan 0.000 0.217 92 P C 0.704 178.008 177.300 0.006 0.000 1.148 92 P CA 1.213 64.199 63.100 -0.190 0.000 0.828 92 P CB 0.340 31.884 31.700 -0.261 0.000 0.783 93 S N -2.407 113.429 115.700 0.226 0.000 2.568 93 S HA 0.092 4.533 4.470 -0.049 0.000 0.232 93 S C 0.268 174.974 174.600 0.176 0.000 0.975 93 S CA -0.666 57.656 58.200 0.202 0.000 0.949 93 S CB -0.855 62.472 63.200 0.212 0.000 0.829 93 S HN 0.189 nan 8.310 nan 0.000 0.479 94 Y N 3.617 123.959 120.300 0.071 0.000 2.721 94 Y HA 0.052 4.573 4.550 -0.049 0.000 0.329 94 Y C 0.278 176.171 175.900 -0.012 0.000 1.211 94 Y CA 0.222 58.320 58.100 -0.003 0.000 1.512 94 Y CB 0.285 38.742 38.460 -0.005 0.000 1.249 94 Y HN 0.087 nan 8.280 nan 0.000 0.549 95 N N 4.077 122.403 118.700 -0.624 0.000 2.518 95 N HA 0.043 4.754 4.740 -0.049 0.000 0.254 95 N C 0.191 175.141 175.510 -0.933 0.000 0.979 95 N CA 0.158 52.835 53.050 -0.622 0.000 0.930 95 N CB 1.502 39.816 38.487 -0.289 0.000 1.152 95 N HN 0.820 nan 8.380 nan 0.000 0.505 96 S N 2.773 117.899 115.700 -0.957 0.000 2.474 96 S HA -0.067 4.374 4.470 -0.049 0.000 0.235 96 S C 1.166 175.584 174.600 -0.304 0.000 0.997 96 S CA 0.676 58.514 58.200 -0.602 0.000 0.949 96 S CB -0.220 62.842 63.200 -0.229 0.000 0.766 96 S HN 0.648 nan 8.310 nan 0.000 0.517 97 N N 1.483 120.013 118.700 -0.285 0.000 2.135 97 N HA -0.061 4.650 4.740 -0.049 0.000 0.186 97 N C 1.759 177.109 175.510 -0.267 0.000 1.027 97 N CA 1.640 54.559 53.050 -0.219 0.000 0.849 97 N CB -0.218 38.164 38.487 -0.174 0.000 1.002 97 N HN 0.723 nan 8.380 nan 0.000 0.425 98 T N -1.567 112.819 114.554 -0.279 0.000 3.022 98 T HA 0.262 4.583 4.350 -0.049 0.000 0.250 98 T C 0.948 175.441 174.700 -0.344 0.000 1.060 98 T CA -0.178 61.742 62.100 -0.300 0.000 1.013 98 T CB 0.045 68.796 68.868 -0.195 0.000 0.982 98 T HN 0.164 nan 8.240 nan 0.000 0.508 99 L N -0.145 120.916 121.223 -0.270 0.000 4.625 99 L HA -0.185 4.126 4.340 -0.049 0.000 0.428 99 L C 0.214 177.127 176.870 0.072 0.000 1.129 99 L CA 0.247 55.052 54.840 -0.058 0.000 0.978 99 L CB -2.398 39.567 42.059 -0.156 0.000 2.043 99 L HN 0.406 nan 8.230 nan 0.000 0.847 100 N N 2.318 121.008 118.700 -0.017 0.000 2.458 100 N HA 0.039 4.750 4.740 -0.049 0.000 0.258 100 N C 0.749 176.317 175.510 0.096 0.000 1.219 100 N CA 0.863 53.942 53.050 0.048 0.000 0.902 100 N CB 0.214 38.701 38.487 -0.001 0.000 1.076 100 N HN 0.255 nan 8.380 nan 0.000 0.455 101 N N 1.004 119.757 118.700 0.088 0.000 2.756 101 N HA -0.223 4.488 4.740 -0.049 0.000 0.248 101 N C -1.284 174.206 175.510 -0.032 0.000 1.062 101 N CA 0.402 53.397 53.050 -0.092 0.000 0.696 101 N CB -1.096 37.255 38.487 -0.227 0.000 0.946 101 N HN 0.642 nan 8.380 nan 0.000 0.548 102 D N 1.367 121.795 120.400 0.047 0.000 2.551 102 D HA 0.430 5.041 4.640 -0.049 0.000 0.223 102 D C 0.001 176.205 176.300 -0.159 0.000 1.144 102 D CA 0.132 54.157 54.000 0.041 0.000 1.025 102 D CB -0.215 40.729 40.800 0.240 0.000 1.085 102 D HN 0.499 nan 8.370 nan 0.000 0.506 103 I N 2.086 122.484 120.570 -0.287 0.000 2.775 103 I HA 0.393 4.534 4.170 -0.049 0.000 0.295 103 I C -1.891 174.186 176.117 -0.068 0.000 1.287 103 I CA -0.781 60.390 61.300 -0.214 0.000 1.029 103 I CB 1.687 39.428 38.000 -0.432 0.000 1.282 103 I HN 0.153 nan 8.210 nan 0.000 0.426 104 M N 7.673 127.334 119.600 0.102 0.000 2.413 104 M HA 0.524 4.975 4.480 -0.049 0.000 0.287 104 M C -2.279 174.188 176.300 0.277 0.000 1.186 104 M CA -0.604 54.830 55.300 0.223 0.000 0.927 104 M CB 2.270 34.927 32.600 0.094 0.000 1.715 104 M HN 0.525 nan 8.290 nan 0.000 0.478 105 L N 4.621 126.047 121.223 0.337 0.000 2.325 105 L HA 0.647 4.958 4.340 -0.049 0.000 0.278 105 L C -1.025 176.049 176.870 0.341 0.000 1.023 105 L CA -0.668 54.369 54.840 0.328 0.000 0.811 105 L CB 1.979 44.187 42.059 0.247 0.000 1.249 105 L HN 0.653 nan 8.230 nan 0.000 0.431 106 I N 2.955 123.701 120.570 0.293 0.000 2.447 106 I HA 0.314 4.455 4.170 -0.049 0.000 0.287 106 I C -0.384 175.631 176.117 -0.170 0.000 1.023 106 I CA -0.580 60.771 61.300 0.085 0.000 1.083 106 I CB 1.987 40.017 38.000 0.050 0.000 1.245 106 I HN 0.501 nan 8.210 nan 0.000 0.434 107 K N 7.056 127.107 120.400 -0.582 0.000 2.201 107 K HA 0.570 4.861 4.320 -0.049 0.000 0.278 107 K C -0.873 175.396 176.600 -0.553 0.000 1.027 107 K CA -0.564 55.025 56.287 -1.164 0.000 0.909 107 K CB 1.015 32.565 32.500 -1.583 0.000 1.062 107 K HN 0.547 nan 8.250 nan 0.000 0.465 108 L N 4.728 125.668 121.223 -0.471 0.000 2.371 108 L HA 0.166 4.477 4.340 -0.049 0.000 0.272 108 L C 1.397 178.135 176.870 -0.220 0.000 1.124 108 L CA -0.284 54.405 54.840 -0.251 0.000 0.816 108 L CB 0.803 42.762 42.059 -0.167 0.000 1.129 108 L HN 0.732 nan 8.230 nan 0.000 0.448 109 K N 0.766 121.082 120.400 -0.140 0.000 2.152 109 K HA -0.094 4.197 4.320 -0.049 0.000 0.206 109 K C 0.487 177.036 176.600 -0.085 0.000 1.048 109 K CA 1.193 57.418 56.287 -0.103 0.000 0.933 109 K CB 0.072 32.532 32.500 -0.068 0.000 0.721 109 K HN 0.788 nan 8.250 nan 0.000 0.447 110 S N -1.135 114.520 115.700 -0.076 0.000 2.564 110 S HA 0.638 5.079 4.470 -0.049 0.000 0.274 110 S C -0.795 173.774 174.600 -0.053 0.000 1.124 110 S CA -1.185 56.983 58.200 -0.054 0.000 0.869 110 S CB 2.026 65.206 63.200 -0.033 0.000 1.105 110 S HN 0.113 nan 8.310 nan 0.000 0.472 111 A N 1.431 124.230 122.820 -0.034 0.000 2.477 111 A HA 0.639 4.930 4.320 -0.049 0.000 0.246 111 A C 0.869 178.448 177.584 -0.008 0.000 1.078 111 A CA -0.019 52.007 52.037 -0.019 0.000 0.770 111 A CB -0.739 18.261 19.000 0.001 0.000 1.011 111 A HN 1.785 nan 8.150 nan 0.000 0.494 112 A N 2.744 125.565 122.820 0.002 0.000 2.540 112 A HA 0.396 4.687 4.320 -0.049 0.000 0.239 112 A C 0.939 178.532 177.584 0.016 0.000 1.061 112 A CA 0.624 52.669 52.037 0.014 0.000 0.758 112 A CB -0.110 18.908 19.000 0.031 0.000 0.991 112 A HN 1.438 nan 8.150 nan 0.000 0.502 113 S N 2.576 118.282 115.700 0.010 0.000 2.430 113 S HA 0.353 4.794 4.470 -0.049 0.000 0.282 113 S C 0.009 174.620 174.600 0.019 0.000 1.186 113 S CA -0.473 57.732 58.200 0.010 0.000 1.060 113 S CB -0.934 62.266 63.200 -0.001 0.000 0.966 113 S HN 0.470 nan 8.310 nan 0.000 0.501 114 L N 5.859 127.097 121.223 0.026 0.000 2.380 114 L HA 0.436 4.747 4.340 -0.049 0.000 0.273 114 L C 0.415 177.302 176.870 0.027 0.000 1.138 114 L CA -0.489 54.371 54.840 0.034 0.000 0.832 114 L CB 0.271 42.354 42.059 0.041 0.000 1.124 114 L HN 0.819 nan 8.230 nan 0.000 0.454 115 N N -0.920 117.798 118.700 0.030 0.000 3.364 115 N HA 0.169 4.880 4.740 -0.049 0.000 0.294 115 N C 0.257 175.785 175.510 0.030 0.000 1.562 115 N CA -0.272 52.792 53.050 0.024 0.000 0.862 115 N CB 0.515 39.011 38.487 0.015 0.000 1.691 115 N HN 0.299 nan 8.380 nan 0.000 0.572 116 S N -0.795 114.920 115.700 0.025 0.000 2.423 116 S HA -0.063 4.378 4.470 -0.049 0.000 0.231 116 S C 1.244 175.862 174.600 0.029 0.000 1.014 116 S CA 0.676 58.893 58.200 0.028 0.000 0.965 116 S CB -0.406 62.807 63.200 0.022 0.000 0.785 116 S HN 0.568 nan 8.310 nan 0.000 0.495 117 R N 0.118 120.633 120.500 0.024 0.000 2.290 117 R HA 0.323 4.634 4.340 -0.049 0.000 0.197 117 R C -0.639 175.678 176.300 0.029 0.000 0.913 117 R CA 0.196 56.309 56.100 0.021 0.000 1.040 117 R CB 0.556 30.867 30.300 0.018 0.000 0.992 117 R HN 0.259 nan 8.270 nan 0.000 0.500 118 V N 1.200 121.137 119.914 0.038 0.000 2.398 118 V HA 0.564 4.655 4.120 -0.049 0.000 0.282 118 V C -0.791 175.344 176.094 0.067 0.000 1.014 118 V CA -0.749 61.582 62.300 0.053 0.000 0.838 118 V CB 1.312 33.162 31.823 0.045 0.000 1.018 118 V HN 0.157 nan 8.190 nan 0.000 0.432 119 A N 3.353 126.230 122.820 0.095 0.000 2.475 119 A HA 0.927 5.218 4.320 -0.049 0.000 0.301 119 A C -0.004 177.678 177.584 0.164 0.000 1.059 119 A CA -0.413 51.694 52.037 0.115 0.000 0.710 119 A CB 1.992 21.064 19.000 0.119 0.000 1.288 119 A HN 0.903 nan 8.150 nan 0.000 0.408 120 S N 0.536 116.315 115.700 0.132 0.000 2.617 120 S HA 0.664 5.105 4.470 -0.049 0.000 0.269 120 S C -0.179 174.483 174.600 0.104 0.000 1.292 120 S CA -0.321 57.958 58.200 0.132 0.000 1.010 120 S CB 0.946 64.202 63.200 0.093 0.000 0.944 120 S HN 1.205 nan 8.310 nan 0.000 0.536 121 I N 1.236 121.823 120.570 0.029 0.000 2.441 121 I HA 0.440 4.581 4.170 -0.049 0.000 0.295 121 I C -0.102 175.957 176.117 -0.098 0.000 0.994 121 I CA -0.153 61.054 61.300 -0.156 0.000 1.144 121 I CB 1.823 39.465 38.000 -0.597 0.000 1.314 121 I HN 0.778 nan 8.210 nan 0.000 0.445 122 S N 6.814 122.458 115.700 -0.094 0.000 2.562 122 S HA 0.387 4.828 4.470 -0.049 0.000 0.281 122 S C -0.020 174.547 174.600 -0.056 0.000 1.333 122 S CA -0.473 57.694 58.200 -0.055 0.000 1.052 122 S CB 0.202 63.375 63.200 -0.044 0.000 0.884 122 S HN 0.474 nan 8.310 nan 0.000 0.506 123 L N 3.920 125.127 121.223 -0.027 0.000 2.452 123 L HA 0.287 4.598 4.340 -0.049 0.000 0.267 123 L C -2.015 174.849 176.870 -0.010 0.000 1.188 123 L CA -1.995 52.840 54.840 -0.007 0.000 0.821 123 L CB -0.074 41.989 42.059 0.007 0.000 1.102 123 L HN 0.359 nan 8.230 nan 0.000 0.470 124 P HA 0.079 nan 4.420 nan 0.000 0.269 124 P C -0.452 176.844 177.300 -0.005 0.000 1.215 124 P CA -0.322 62.772 63.100 -0.009 0.000 0.780 124 P CB 0.546 32.245 31.700 -0.002 0.000 0.898 128 c N 1.924 120.490 118.600 -0.056 0.000 2.534 128 c HA 0.883 5.424 4.570 -0.049 0.000 0.385 128 c C 1.430 175.452 174.090 -0.114 0.000 1.264 128 c CA 0.313 56.590 56.329 -0.087 0.000 2.342 128 c CB 0.176 42.636 42.510 -0.084 0.000 2.564 128 c HN 1.099 nan 8.230 nan 0.000 0.603 129 A N 2.539 125.253 122.820 -0.177 0.000 2.271 129 A HA 0.710 5.001 4.320 -0.049 0.000 0.288 129 A C 0.229 177.695 177.584 -0.197 0.000 1.094 129 A CA -0.156 51.767 52.037 -0.190 0.000 0.828 129 A CB 0.342 19.194 19.000 -0.246 0.000 1.091 129 A HN 0.914 nan 8.150 nan 0.000 0.493 133 G N 0.407 109.175 108.800 -0.053 0.000 2.284 133 G HA2 -0.138 3.793 3.960 -0.049 0.000 0.247 133 G HA3 -0.138 3.793 3.960 -0.049 0.000 0.247 133 G C 0.625 175.494 174.900 -0.051 0.000 1.012 133 G CA 0.854 45.926 45.100 -0.047 0.000 0.618 133 G HN 1.843 nan 8.290 nan 0.000 0.521 134 T N 3.279 117.792 114.554 -0.068 0.000 2.902 134 T HA 0.414 4.735 4.350 -0.049 0.000 0.301 134 T C 0.312 174.976 174.700 -0.059 0.000 1.012 134 T CA 0.268 62.328 62.100 -0.067 0.000 1.151 134 T CB 1.152 69.964 68.868 -0.093 0.000 0.946 134 T HN 0.313 nan 8.240 nan 0.000 0.542 135 Q N 1.585 121.364 119.800 -0.036 0.000 2.261 135 Q HA 0.395 4.706 4.340 -0.049 0.000 0.252 135 Q C -0.486 175.504 176.000 -0.017 0.000 0.915 135 Q CA -0.184 55.608 55.803 -0.018 0.000 0.915 135 Q CB 1.298 30.042 28.738 0.010 0.000 1.204 135 Q HN 0.729 nan 8.270 nan 0.000 0.421 136 c N 1.888 120.480 118.600 -0.013 0.000 2.779 136 c HA 0.592 5.133 4.570 -0.049 0.000 0.314 136 c C -0.450 173.652 174.090 0.019 0.000 1.231 136 c CA -0.887 55.435 56.329 -0.011 0.000 1.652 136 c CB 1.425 43.910 42.510 -0.042 0.000 2.198 136 c HN 0.748 nan 8.230 nan 0.000 0.483 137 L N 2.716 123.960 121.223 0.034 0.000 2.280 137 L HA 0.688 4.999 4.340 -0.049 0.000 0.287 137 L C -0.720 176.168 176.870 0.029 0.000 1.023 137 L CA 0.097 54.971 54.840 0.057 0.000 0.819 137 L CB 0.195 42.313 42.059 0.099 0.000 1.212 137 L HN 0.559 nan 8.230 nan 0.000 0.420 138 I N 4.271 124.839 120.570 -0.004 0.000 2.441 138 I HA 0.633 4.774 4.170 -0.049 0.000 0.295 138 I C -0.244 175.840 176.117 -0.055 0.000 0.994 138 I CA -0.376 60.913 61.300 -0.018 0.000 1.144 138 I CB 1.907 39.891 38.000 -0.028 0.000 1.314 138 I HN 0.727 nan 8.210 nan 0.000 0.445 139 S N 3.178 118.840 115.700 -0.063 0.000 2.556 139 S HA 0.997 5.438 4.470 -0.049 0.000 0.271 139 S C -0.554 173.930 174.600 -0.192 0.000 1.135 139 S CA -0.730 57.356 58.200 -0.191 0.000 0.858 139 S CB 2.446 65.490 63.200 -0.259 0.000 1.114 139 S HN 1.135 nan 8.310 nan 0.000 0.468 140 G N -0.166 108.425 108.800 -0.348 0.000 2.322 140 G HA2 0.399 4.330 3.960 -0.049 0.000 0.295 140 G HA3 0.399 4.330 3.960 -0.049 0.000 0.295 140 G C -1.458 173.208 174.900 -0.391 0.000 1.369 140 G CA -0.794 44.131 45.100 -0.293 0.000 0.821 140 G HN 0.638 nan 8.290 nan 0.000 0.536 141 W N 1.278 122.527 121.300 -0.084 0.000 3.067 141 W HA 0.396 5.033 4.660 -0.038 0.000 0.417 141 W C 1.067 177.607 176.519 0.036 0.000 1.029 141 W CA -0.145 57.104 57.345 -0.161 0.000 1.992 141 W CB 0.793 29.925 29.460 -0.545 0.000 1.122 141 W HN 0.799 nan 8.180 nan 0.000 0.681 142 G N 1.219 110.182 108.800 0.273 0.000 2.653 142 G HA2 -0.080 3.851 3.960 -0.049 0.000 0.265 142 G HA3 -0.080 3.851 3.960 -0.049 0.000 0.265 142 G C 0.104 175.072 174.900 0.114 0.000 1.237 142 G CA -0.403 44.896 45.100 0.331 0.000 0.946 142 G HN -0.031 nan 8.290 nan 0.000 0.522 143 N N -0.817 117.814 118.700 -0.115 0.000 2.356 143 N HA -0.033 4.678 4.740 -0.049 0.000 0.252 143 N C 1.519 176.895 175.510 -0.224 0.000 1.241 143 N CA 0.833 53.545 53.050 -0.563 0.000 0.861 143 N CB 0.899 39.087 38.487 -0.497 0.000 1.075 143 N HN 0.487 nan 8.380 nan 0.000 0.461 144 T N -0.838 113.587 114.554 -0.215 0.000 3.069 144 T HA 0.219 4.540 4.350 -0.049 0.000 0.252 144 T C 0.142 174.791 174.700 -0.084 0.000 1.053 144 T CA -0.001 62.036 62.100 -0.105 0.000 0.964 144 T CB 0.169 68.994 68.868 -0.072 0.000 1.005 144 T HN 0.195 nan 8.240 nan 0.000 0.532 145 K N 2.107 122.440 120.400 -0.111 0.000 2.182 145 K HA 0.470 4.761 4.320 -0.049 0.000 0.262 145 K C 1.047 177.619 176.600 -0.046 0.000 0.957 145 K CA -0.278 55.968 56.287 -0.068 0.000 0.842 145 K CB 1.837 34.296 32.500 -0.068 0.000 1.099 145 K HN 0.247 nan 8.250 nan 0.000 0.438 146 S N -0.010 115.678 115.700 -0.020 0.000 2.446 146 S HA 0.044 4.485 4.470 -0.049 0.000 0.225 146 S C 0.667 175.268 174.600 0.002 0.000 1.016 146 S CA 0.083 58.282 58.200 -0.001 0.000 0.943 146 S CB 0.231 63.436 63.200 0.009 0.000 0.786 146 S HN 0.344 nan 8.310 nan 0.000 0.508 147 S N 1.099 116.797 115.700 -0.003 0.000 2.498 147 S HA 0.703 5.144 4.470 -0.049 0.000 0.317 147 S C 0.467 175.064 174.600 -0.004 0.000 1.090 147 S CA -0.113 58.088 58.200 0.002 0.000 1.089 147 S CB 0.986 64.188 63.200 0.004 0.000 0.997 147 S HN 1.012 nan 8.310 nan 0.000 0.470 148 G N 2.960 111.761 108.800 0.002 0.000 2.584 148 G HA2 -0.153 3.778 3.960 -0.049 0.000 0.229 148 G HA3 -0.153 3.778 3.960 -0.049 0.000 0.229 148 G C -0.632 174.257 174.900 -0.019 0.000 1.320 148 G CA -0.341 44.760 45.100 0.002 0.000 0.891 148 G HN 0.844 nan 8.290 nan 0.000 0.573 149 T N 0.020 114.561 114.554 -0.022 0.000 3.011 149 T HA 0.646 4.967 4.350 -0.049 0.000 0.303 149 T C -0.708 173.949 174.700 -0.072 0.000 0.997 149 T CA 0.474 62.535 62.100 -0.065 0.000 1.007 149 T CB 1.595 70.502 68.868 0.066 0.000 1.017 149 T HN 1.484 nan 8.240 nan 0.000 0.443 150 S N 2.693 118.269 115.700 -0.206 0.000 2.668 150 S HA 0.609 5.050 4.470 -0.049 0.000 0.277 150 S C -1.737 172.717 174.600 -0.244 0.000 1.170 150 S CA -0.592 57.542 58.200 -0.109 0.000 0.994 150 S CB 0.510 63.678 63.200 -0.053 0.000 1.051 150 S HN 0.549 nan 8.310 nan 0.000 0.484 151 Y N 4.993 125.325 120.300 0.054 0.000 2.328 151 Y HA 0.478 5.000 4.550 -0.046 0.000 0.337 151 Y C -1.648 174.292 175.900 0.067 0.000 1.008 151 Y CA -1.572 56.570 58.100 0.070 0.000 1.129 151 Y CB 1.132 39.642 38.460 0.082 0.000 1.185 151 Y HN 0.508 nan 8.280 nan 0.000 0.476 152 P HA 0.164 nan 4.420 nan 0.000 0.279 152 P C -0.480 176.942 177.300 0.202 0.000 1.252 152 P CA -0.293 62.894 63.100 0.145 0.000 0.811 152 P CB 1.837 33.593 31.700 0.093 0.000 1.035 153 D N -0.495 120.003 120.400 0.163 0.000 2.277 153 D HA 0.023 4.634 4.640 -0.049 0.000 0.209 153 D C 0.837 177.302 176.300 0.275 0.000 0.970 153 D CA 0.808 54.905 54.000 0.161 0.000 0.874 153 D CB 0.212 41.066 40.800 0.091 0.000 0.982 153 D HN 0.257 nan 8.370 nan 0.000 0.504 154 V N -0.023 120.034 119.914 0.239 0.000 2.997 154 V HA 0.367 4.458 4.120 -0.049 0.000 0.311 154 V C 0.194 176.343 176.094 0.092 0.000 1.066 154 V CA -1.203 61.247 62.300 0.250 0.000 1.039 154 V CB 1.462 33.351 31.823 0.109 0.000 1.081 154 V HN -0.119 nan 8.190 nan 0.000 0.467 155 L N 3.119 124.265 121.223 -0.129 0.000 2.455 155 L HA 0.405 4.716 4.340 -0.049 0.000 0.272 155 L C 0.200 176.783 176.870 -0.480 0.000 1.174 155 L CA 0.575 54.948 54.840 -0.779 0.000 0.869 155 L CB -0.034 41.536 42.059 -0.815 0.000 1.130 155 L HN 0.739 nan 8.230 nan 0.000 0.474 156 K N 3.989 124.082 120.400 -0.512 0.000 2.156 156 K HA 0.535 4.826 4.320 -0.049 0.000 0.250 156 K C -1.024 175.301 176.600 -0.459 0.000 0.955 156 K CA -0.390 55.665 56.287 -0.386 0.000 0.855 156 K CB 1.637 33.990 32.500 -0.245 0.000 1.101 156 K HN 0.613 nan 8.250 nan 0.000 0.434 157 c N 1.630 119.860 118.600 -0.616 0.000 2.802 157 c HA 0.676 5.217 4.570 -0.049 0.000 0.307 157 c C -1.092 172.653 174.090 -0.575 0.000 1.222 157 c CA -0.816 55.095 56.329 -0.696 0.000 1.580 157 c CB 1.434 43.303 42.510 -1.069 0.000 2.119 157 c HN 0.746 nan 8.230 nan 0.000 0.479 158 L N 3.092 124.189 121.223 -0.212 0.000 2.505 158 L HA 0.532 4.843 4.340 -0.049 0.000 0.266 158 L C -1.078 175.871 176.870 0.132 0.000 0.954 158 L CA -0.167 54.693 54.840 0.033 0.000 0.852 158 L CB 1.223 43.313 42.059 0.053 0.000 1.282 158 L HN 0.493 nan 8.230 nan 0.000 0.403 159 K N 4.048 124.596 120.400 0.247 0.000 2.227 159 K HA 0.845 5.136 4.320 -0.049 0.000 0.280 159 K C -0.830 175.913 176.600 0.237 0.000 1.041 159 K CA -0.279 56.129 56.287 0.202 0.000 0.905 159 K CB 1.681 34.299 32.500 0.196 0.000 1.068 159 K HN 0.747 nan 8.250 nan 0.000 0.470 160 A N 4.845 127.736 122.820 0.119 0.000 2.517 160 A HA 0.561 4.852 4.320 -0.049 0.000 0.297 160 A C -2.768 174.751 177.584 -0.108 0.000 1.050 160 A CA -1.426 50.611 52.037 0.001 0.000 0.694 160 A CB 1.775 20.770 19.000 -0.008 0.000 1.277 160 A HN 0.356 nan 8.150 nan 0.000 0.400 161 P HA 0.436 nan 4.420 nan 0.000 0.281 161 P C -0.351 176.881 177.300 -0.114 0.000 1.249 161 P CA -0.234 62.778 63.100 -0.146 0.000 0.810 161 P CB 0.729 32.334 31.700 -0.158 0.000 1.008 162 I N 2.145 122.679 120.570 -0.059 0.000 2.648 162 I HA 0.023 4.164 4.170 -0.049 0.000 0.284 162 I C 0.881 176.995 176.117 -0.005 0.000 1.153 162 I CA 0.090 61.394 61.300 0.006 0.000 1.426 162 I CB -0.090 37.843 38.000 -0.111 0.000 1.381 162 I HN 0.121 nan 8.210 nan 0.000 0.571 163 L N 5.387 126.645 121.223 0.058 0.000 2.360 163 L HA 0.296 4.606 4.340 -0.049 0.000 0.271 163 L C 0.693 177.592 176.870 0.048 0.000 1.057 163 L CA -0.662 54.196 54.840 0.031 0.000 0.803 163 L CB 1.473 43.555 42.059 0.039 0.000 1.207 163 L HN 0.700 nan 8.230 nan 0.000 0.445 164 S N -0.460 115.255 115.700 0.025 0.000 2.558 164 S HA -0.051 4.390 4.470 -0.049 0.000 0.287 164 S C 0.584 175.216 174.600 0.053 0.000 1.321 164 S CA -0.556 57.660 58.200 0.027 0.000 1.048 164 S CB 0.722 63.932 63.200 0.017 0.000 0.844 164 S HN 0.601 nan 8.310 nan 0.000 0.512 165 D N 2.022 122.455 120.400 0.055 0.000 2.149 165 D HA -0.121 4.490 4.640 -0.049 0.000 0.198 165 D C 2.316 178.655 176.300 0.065 0.000 0.990 165 D CA 1.885 55.929 54.000 0.074 0.000 0.839 165 D CB -0.642 40.197 40.800 0.065 0.000 0.948 165 D HN 0.788 nan 8.370 nan 0.000 0.460 166 S N 0.249 115.976 115.700 0.045 0.000 2.368 166 S HA -0.187 4.254 4.470 -0.049 0.000 0.225 166 S C 2.131 176.755 174.600 0.039 0.000 1.030 166 S CA 1.765 59.989 58.200 0.039 0.000 0.999 166 S CB -0.607 62.609 63.200 0.027 0.000 0.844 166 S HN 0.294 nan 8.310 nan 0.000 0.459 167 S N 0.672 116.393 115.700 0.035 0.000 2.402 167 S HA -0.112 4.329 4.470 -0.049 0.000 0.229 167 S C 2.129 176.752 174.600 0.039 0.000 1.021 167 S CA 0.763 58.978 58.200 0.025 0.000 0.974 167 S CB -1.379 61.832 63.200 0.018 0.000 0.800 167 S HN 0.691 nan 8.310 nan 0.000 0.484 168 c N 2.188 120.831 118.600 0.072 0.000 2.432 168 c HA 0.049 4.590 4.570 -0.049 0.000 0.277 168 c C 2.717 176.900 174.090 0.155 0.000 1.249 168 c CA 1.188 57.588 56.329 0.119 0.000 1.725 168 c CB -1.156 41.429 42.510 0.126 0.000 2.028 168 c HN 0.648 nan 8.230 nan 0.000 0.477 169 K N 0.333 120.805 120.400 0.121 0.000 2.155 169 K HA -0.044 4.246 4.320 -0.049 0.000 0.203 169 K C 2.232 178.888 176.600 0.094 0.000 1.052 169 K CA 1.430 57.794 56.287 0.129 0.000 0.948 169 K CB -0.180 32.379 32.500 0.098 0.000 0.728 169 K HN 0.424 nan 8.250 nan 0.000 0.448 170 S N 1.077 116.808 115.700 0.051 0.000 2.382 170 S HA -0.129 4.312 4.470 -0.049 0.000 0.228 170 S C 2.091 176.673 174.600 -0.029 0.000 1.027 170 S CA 1.220 59.430 58.200 0.016 0.000 0.991 170 S CB -0.117 63.085 63.200 0.004 0.000 0.823 170 S HN 0.422 nan 8.310 nan 0.000 0.469 171 A N -0.013 122.764 122.820 -0.072 0.000 1.930 171 A HA 0.050 4.341 4.320 -0.049 0.000 0.217 171 A C 0.517 177.836 177.584 -0.442 0.000 1.175 171 A CA 0.916 52.777 52.037 -0.293 0.000 0.627 171 A CB -0.301 18.472 19.000 -0.378 0.000 0.815 171 A HN 0.566 nan 8.150 nan 0.000 0.443 172 Y N -0.426 119.912 120.300 0.064 0.000 2.658 172 Y HA 0.325 4.844 4.550 -0.051 0.000 0.362 172 Y C -2.698 173.274 175.900 0.119 0.000 1.017 172 Y CA -2.676 55.501 58.100 0.129 0.000 1.134 172 Y CB 0.615 39.208 38.460 0.221 0.000 1.144 172 Y HN 0.115 nan 8.280 nan 0.000 0.655 173 P HA 0.061 nan 4.420 nan 0.000 0.264 173 P C 1.006 178.385 177.300 0.131 0.000 1.193 173 P CA 1.395 64.570 63.100 0.125 0.000 0.763 173 P CB 0.810 32.553 31.700 0.072 0.000 0.810 174 G N 2.722 111.587 108.800 0.109 0.000 2.162 174 G HA2 -0.298 3.632 3.960 -0.049 0.000 0.260 174 G HA3 -0.298 3.632 3.960 -0.049 0.000 0.260 174 G C 0.711 175.663 174.900 0.087 0.000 0.976 174 G CA 0.139 45.288 45.100 0.080 0.000 0.655 174 G HN 0.600 nan 8.290 nan 0.000 0.533 175 Q N -0.942 118.952 119.800 0.158 0.000 2.280 175 Q HA 0.310 4.621 4.340 -0.049 0.000 0.244 175 Q C 0.661 176.811 176.000 0.251 0.000 0.847 175 Q CA -0.059 55.838 55.803 0.158 0.000 0.945 175 Q CB 1.158 30.013 28.738 0.195 0.000 1.115 175 Q HN 0.517 nan 8.270 nan 0.000 0.513 176 I N 3.044 123.762 120.570 0.247 0.000 2.342 176 I HA 0.152 4.293 4.170 -0.049 0.000 0.291 176 I C 0.901 177.108 176.117 0.149 0.000 1.010 176 I CA 0.149 61.580 61.300 0.220 0.000 1.308 176 I CB 0.908 39.018 38.000 0.183 0.000 1.400 176 I HN 0.024 nan 8.210 nan 0.000 0.488 177 T N 1.281 115.921 114.554 0.143 0.000 2.923 177 T HA 0.251 4.572 4.350 -0.049 0.000 0.281 177 T C 1.228 175.989 174.700 0.103 0.000 0.995 177 T CA -0.147 62.014 62.100 0.102 0.000 0.985 177 T CB 1.359 70.280 68.868 0.088 0.000 1.114 177 T HN 0.583 nan 8.240 nan 0.000 0.548 178 S N 0.310 116.054 115.700 0.074 0.000 2.500 178 S HA -0.085 4.356 4.470 -0.049 0.000 0.239 178 S C 1.061 175.710 174.600 0.082 0.000 0.989 178 S CA 0.404 58.643 58.200 0.064 0.000 0.951 178 S CB -0.717 62.499 63.200 0.026 0.000 0.759 178 S HN 0.706 nan 8.310 nan 0.000 0.523 179 N N 0.891 119.656 118.700 0.109 0.000 2.268 179 N HA 0.347 5.058 4.740 -0.049 0.000 0.204 179 N C -0.381 175.275 175.510 0.244 0.000 1.124 179 N CA 0.292 53.447 53.050 0.175 0.000 0.838 179 N CB 0.188 38.801 38.487 0.211 0.000 0.994 179 N HN 0.540 nan 8.380 nan 0.000 0.489 180 M N 0.236 119.962 119.600 0.211 0.000 2.572 180 M HA 0.457 4.908 4.480 -0.049 0.000 0.299 180 M C -1.211 175.239 176.300 0.250 0.000 1.205 180 M CA -1.020 54.383 55.300 0.171 0.000 0.876 180 M CB 2.556 35.225 32.600 0.116 0.000 1.728 180 M HN -0.044 nan 8.290 nan 0.000 0.458 181 F N -0.938 119.055 119.950 0.072 0.000 2.626 181 F HA 0.846 5.340 4.527 -0.054 0.000 0.311 181 F C -1.411 174.439 175.800 0.082 0.000 1.088 181 F CA -1.197 56.842 58.000 0.064 0.000 0.949 181 F CB 0.853 39.892 39.000 0.065 0.000 1.322 181 F HN 0.474 nan 8.300 nan 0.000 0.461 182 c N 2.166 120.893 118.600 0.212 0.000 2.370 182 c HA 0.896 5.437 4.570 -0.049 0.000 0.354 182 c C 0.128 174.402 174.090 0.307 0.000 1.218 182 c CA -0.101 56.311 56.329 0.139 0.000 2.154 182 c CB 0.454 43.028 42.510 0.106 0.000 2.391 182 c HN 1.005 nan 8.230 nan 0.000 0.540 183 A N 2.632 125.622 122.820 0.282 0.000 2.499 183 A HA 0.636 4.927 4.320 -0.049 0.000 0.280 183 A C -1.453 176.180 177.584 0.082 0.000 1.135 183 A CA -0.313 51.809 52.037 0.141 0.000 0.744 183 A CB 0.275 19.253 19.000 -0.037 0.000 1.213 183 A HN 0.821 nan 8.150 nan 0.000 0.434 184 Y N 3.093 123.428 120.300 0.058 0.000 2.369 184 Y HA 0.309 4.832 4.550 -0.044 0.000 0.337 184 Y C 1.202 177.119 175.900 0.029 0.000 0.961 184 Y CA -0.518 57.605 58.100 0.039 0.000 1.186 184 Y CB 1.386 39.867 38.460 0.034 0.000 1.139 184 Y HN 0.659 nan 8.280 nan 0.000 0.494 185 L N 1.914 123.205 121.223 0.115 0.000 2.265 185 L HA -0.179 4.132 4.340 -0.049 0.000 0.215 185 L C 1.396 178.310 176.870 0.073 0.000 1.117 185 L CA 1.262 56.142 54.840 0.066 0.000 0.782 185 L CB -0.236 41.840 42.059 0.029 0.000 0.914 185 L HN 0.712 nan 8.230 nan 0.000 0.441 186 E N 0.624 120.889 120.200 0.109 0.000 2.265 186 E HA 0.051 4.372 4.350 -0.049 0.000 0.196 186 E C 0.951 177.586 176.600 0.058 0.000 0.996 186 E CA 0.521 56.964 56.400 0.072 0.000 0.832 186 E CB -0.168 29.573 29.700 0.068 0.000 0.756 186 E HN 0.420 nan 8.360 nan 0.000 0.491 187 G N 1.783 110.636 108.800 0.088 0.000 3.439 187 G HA2 -0.222 3.709 3.960 -0.049 0.000 0.684 187 G HA3 -0.222 3.709 3.960 -0.049 0.000 0.684 187 G C -0.877 174.052 174.900 0.050 0.000 1.005 187 G CA -0.386 44.755 45.100 0.068 0.000 0.837 187 G HN 0.123 nan 8.290 nan 0.000 0.470 188 K N 0.532 120.960 120.400 0.047 0.000 7.036 188 K HA -0.042 4.249 4.320 -0.049 0.000 0.759 188 K C -0.503 176.215 176.600 0.196 0.000 2.417 188 K CA 1.477 57.816 56.287 0.086 0.000 1.750 188 K CB -0.179 32.310 32.500 -0.017 0.000 1.984 188 K HN 1.067 nan 8.250 nan 0.000 0.300 189 D N 0.096 120.582 120.400 0.144 0.000 2.694 189 D HA 0.256 4.867 4.640 -0.049 0.000 0.260 189 D C -0.835 175.538 176.300 0.122 0.000 1.250 189 D CA 0.153 54.244 54.000 0.151 0.000 0.763 189 D CB 1.392 42.260 40.800 0.113 0.000 1.311 189 D HN 0.338 nan 8.370 nan 0.000 0.420 190 S N -0.255 115.536 115.700 0.152 0.000 2.655 190 S HA 0.761 5.202 4.470 -0.049 0.000 0.265 190 S C 0.145 174.792 174.600 0.078 0.000 1.240 190 S CA -0.409 57.865 58.200 0.123 0.000 0.986 190 S CB 1.439 64.755 63.200 0.193 0.000 0.985 190 S HN 0.713 nan 8.310 nan 0.000 0.562 191 c N -0.519 118.132 118.600 0.086 0.000 3.293 191 c HA 0.494 5.035 4.570 -0.049 0.000 0.362 191 c C -0.812 173.363 174.090 0.141 0.000 1.539 191 c CA -0.551 55.828 56.329 0.082 0.000 1.201 191 c CB 0.982 43.518 42.510 0.044 0.000 1.770 191 c HN 1.116 nan 8.230 nan 0.000 0.440 192 Q N 0.598 120.495 119.800 0.162 0.000 2.304 192 Q HA 0.371 4.682 4.340 -0.049 0.000 0.301 192 Q C 1.145 177.366 176.000 0.368 0.000 1.063 192 Q CA 2.071 58.024 55.803 0.249 0.000 0.947 192 Q CB 0.203 29.101 28.738 0.266 0.000 1.201 192 Q HN 1.758 nan 8.270 nan 0.000 0.389 193 G N 3.627 112.651 108.800 0.373 0.000 2.258 193 G HA2 -0.241 3.690 3.960 -0.049 0.000 0.233 193 G HA3 -0.241 3.690 3.960 -0.049 0.000 0.233 193 G C 0.430 175.606 174.900 0.460 0.000 1.006 193 G CA 0.270 45.651 45.100 0.469 0.000 0.620 193 G HN 0.752 nan 8.290 nan 0.000 0.511 194 D N 1.093 121.683 120.400 0.316 0.000 2.333 194 D HA 0.185 4.795 4.640 -0.049 0.000 0.208 194 D C 1.413 177.842 176.300 0.215 0.000 0.984 194 D CA 0.772 54.919 54.000 0.244 0.000 0.873 194 D CB -0.008 40.894 40.800 0.170 0.000 0.935 194 D HN 0.363 nan 8.370 nan 0.000 0.521 195 S N -0.402 115.434 115.700 0.227 0.000 2.642 195 S HA 0.222 4.663 4.470 -0.049 0.000 0.308 195 S C 1.566 176.213 174.600 0.079 0.000 1.255 195 S CA 0.964 59.296 58.200 0.220 0.000 1.057 195 S CB 0.630 64.056 63.200 0.377 0.000 0.785 195 S HN 0.505 nan 8.310 nan 0.000 0.500 196 G N 2.377 111.205 108.800 0.046 0.000 2.241 196 G HA2 -0.196 3.735 3.960 -0.049 0.000 0.244 196 G HA3 -0.196 3.735 3.960 -0.049 0.000 0.244 196 G C 0.445 175.388 174.900 0.071 0.000 0.998 196 G CA 0.052 45.147 45.100 -0.007 0.000 0.621 196 G HN 1.132 nan 8.290 nan 0.000 0.519 197 G N 0.762 109.633 108.800 0.119 0.000 2.621 197 G HA2 0.623 4.554 3.960 -0.049 0.000 0.271 197 G HA3 0.623 4.554 3.960 -0.049 0.000 0.271 197 G C -2.037 172.957 174.900 0.156 0.000 1.236 197 G CA -0.315 44.870 45.100 0.142 0.000 0.958 197 G HN 0.349 nan 8.290 nan 0.000 0.512 198 P HA 0.323 nan 4.420 nan 0.000 0.282 198 P C -0.843 176.530 177.300 0.121 0.000 1.249 198 P CA -0.367 62.838 63.100 0.175 0.000 0.806 198 P CB 1.864 33.756 31.700 0.320 0.000 0.984 199 V N 3.653 123.616 119.914 0.081 0.000 2.376 199 V HA 0.226 4.317 4.120 -0.049 0.000 0.287 199 V C 0.173 176.282 176.094 0.026 0.000 1.015 199 V CA -0.645 61.658 62.300 0.006 0.000 0.834 199 V CB 1.832 33.609 31.823 -0.076 0.000 1.001 199 V HN 0.271 nan 8.190 nan 0.000 0.428 200 V N 4.300 124.221 119.914 0.011 0.000 2.417 200 V HA 0.508 4.599 4.120 -0.049 0.000 0.291 200 V C -0.298 175.782 176.094 -0.024 0.000 1.024 200 V CA -0.298 61.980 62.300 -0.037 0.000 0.861 200 V CB 1.729 33.497 31.823 -0.091 0.000 0.985 200 V HN 0.992 nan 8.190 nan 0.000 0.436 201 c N 2.554 121.125 118.600 -0.047 0.000 2.431 201 c HA 0.522 5.063 4.570 -0.049 0.000 0.321 201 c C 0.847 174.907 174.090 -0.049 0.000 1.202 201 c CA -0.897 55.403 56.329 -0.048 0.000 1.398 201 c CB 0.715 43.178 42.510 -0.079 0.000 2.047 201 c HN 0.990 nan 8.230 nan 0.000 0.465 202 S N 1.404 117.084 115.700 -0.033 0.000 3.559 202 S HA -0.103 4.338 4.470 -0.049 0.000 0.369 202 S C 1.269 175.849 174.600 -0.034 0.000 0.987 202 S CA 1.607 59.789 58.200 -0.029 0.000 1.187 202 S CB -1.463 61.716 63.200 -0.036 0.000 0.914 202 S HN 2.447 nan 8.310 nan 0.000 0.480 203 G N -0.621 108.158 108.800 -0.035 0.000 2.162 203 G HA2 -0.333 3.597 3.960 -0.049 0.000 0.260 203 G HA3 -0.333 3.597 3.960 -0.049 0.000 0.260 203 G C 0.017 174.866 174.900 -0.086 0.000 0.976 203 G CA 0.909 45.980 45.100 -0.049 0.000 0.655 203 G HN 0.636 nan 8.290 nan 0.000 0.533 210 Q N 2.291 122.114 119.800 0.037 0.000 2.391 210 Q HA 0.491 4.802 4.340 -0.049 0.000 0.211 210 Q C 0.602 176.773 176.000 0.286 0.000 0.908 210 Q CA 0.824 56.668 55.803 0.069 0.000 0.920 210 Q CB 1.709 30.401 28.738 -0.076 0.000 1.056 210 Q HN 0.752 nan 8.270 nan 0.000 0.523 211 G N 0.243 109.232 108.800 0.315 0.000 2.660 211 G HA2 0.666 4.596 3.960 -0.049 0.000 0.294 211 G HA3 0.666 4.596 3.960 -0.049 0.000 0.294 211 G C -1.268 173.773 174.900 0.235 0.000 1.369 211 G CA -0.545 44.807 45.100 0.420 0.000 0.912 211 G HN 0.008 nan 8.290 nan 0.000 0.479 212 I N 0.819 121.524 120.570 0.226 0.000 2.465 212 I HA 0.253 4.394 4.170 -0.049 0.000 0.291 212 I C 0.060 176.327 176.117 0.250 0.000 1.014 212 I CA -1.113 60.302 61.300 0.191 0.000 1.093 212 I CB 2.389 40.462 38.000 0.122 0.000 1.267 212 I HN 0.126 nan 8.210 nan 0.000 0.431 213 V N 5.189 125.265 119.914 0.269 0.000 2.458 213 V HA -0.034 4.057 4.120 -0.049 0.000 0.287 213 V C 0.837 176.997 176.094 0.110 0.000 1.009 213 V CA 0.730 63.151 62.300 0.202 0.000 1.091 213 V CB 0.603 32.557 31.823 0.218 0.000 0.960 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.207 120.861 115.700 -0.077 0.000 3.142 214 S HA 0.350 4.791 4.470 -0.049 0.000 0.223 214 S C 0.030 174.716 174.600 0.142 0.000 0.939 214 S CA 0.071 58.358 58.200 0.145 0.000 0.826 214 S CB 0.532 63.805 63.200 0.122 0.000 0.823 214 S HN 0.881 nan 8.310 nan 0.000 0.612 215 W N -0.333 120.782 121.300 -0.308 0.000 2.895 215 W HA 0.627 5.261 4.660 -0.043 0.000 0.377 215 W C -0.433 175.884 176.519 -0.338 0.000 1.191 215 W CA -0.465 56.701 57.345 -0.300 0.000 1.179 215 W CB 0.266 29.546 29.460 -0.299 0.000 1.469 215 W HN 0.557 nan 8.180 nan 0.000 0.577 216 G N 0.109 108.945 108.800 0.060 0.000 2.430 216 G HA2 0.435 4.366 3.960 -0.049 0.000 0.300 216 G HA3 0.435 4.366 3.960 -0.049 0.000 0.300 216 G C -1.968 173.088 174.900 0.261 0.000 1.330 216 G CA -0.106 44.941 45.100 -0.089 0.000 0.813 216 G HN 0.706 nan 8.290 nan 0.000 0.487 220 c N 0.774 119.410 118.600 0.059 0.000 3.235 220 c HA 0.781 5.322 4.570 -0.049 0.000 0.198 220 c C -0.627 173.492 174.090 0.049 0.000 1.527 220 c CA -0.668 55.693 56.329 0.053 0.000 1.167 220 c CB -0.549 41.985 42.510 0.041 0.000 1.938 220 c HN 0.645 nan 8.230 nan 0.000 0.593 221 Q N 0.361 120.190 119.800 0.049 0.000 2.938 221 Q HA 0.111 4.422 4.340 -0.049 0.000 0.230 221 Q C -1.026 174.990 176.000 0.028 0.000 1.008 221 Q CA -0.347 55.477 55.803 0.034 0.000 0.925 221 Q CB 0.798 29.556 28.738 0.034 0.000 2.116 221 Q HN 0.640 nan 8.270 nan 0.000 0.515 222 K N 2.060 122.470 120.400 0.018 0.000 2.511 222 K HA -0.010 4.281 4.320 -0.049 0.000 0.280 222 K C 0.238 176.828 176.600 -0.016 0.000 1.008 222 K CA 0.640 56.933 56.287 0.011 0.000 1.050 222 K CB 0.193 32.697 32.500 0.006 0.000 0.889 222 K HN 0.610 nan 8.250 nan 0.000 0.484 223 N N 2.170 120.857 118.700 -0.022 0.000 2.753 223 N HA -0.157 4.554 4.740 -0.049 0.000 0.251 223 N C -1.228 174.185 175.510 -0.162 0.000 1.097 223 N CA 1.048 54.055 53.050 -0.073 0.000 0.786 223 N CB -0.351 38.091 38.487 -0.074 0.000 1.137 223 N HN 0.583 nan 8.380 nan 0.000 0.566 224 K N 0.160 120.495 120.400 -0.108 0.000 2.842 224 K HA 0.316 4.607 4.320 -0.049 0.000 0.176 224 K C -2.389 174.244 176.600 0.056 0.000 1.080 224 K CA -1.143 55.060 56.287 -0.139 0.000 0.954 224 K CB 2.038 34.515 32.500 -0.038 0.000 1.203 224 K HN 0.132 nan 8.250 nan 0.000 0.611 225 P HA 0.062 nan 4.420 nan 0.000 0.274 225 P C 0.461 177.800 177.300 0.065 0.000 1.256 225 P CA -0.201 62.959 63.100 0.099 0.000 0.795 225 P CB 0.747 32.496 31.700 0.083 0.000 1.038 226 G N -0.215 108.587 108.800 0.003 0.000 2.432 226 G HA2 0.354 4.285 3.960 -0.049 0.000 0.239 226 G HA3 0.354 4.285 3.960 -0.049 0.000 0.239 226 G C -0.471 174.032 174.900 -0.661 0.000 1.291 226 G CA -0.267 44.643 45.100 -0.316 0.000 0.863 226 G HN 0.334 nan 8.290 nan 0.000 0.560 227 V N 2.284 121.475 119.914 -1.205 0.000 2.513 227 V HA 0.500 4.591 4.120 -0.049 0.000 0.299 227 V C -0.928 174.333 176.094 -1.388 0.000 1.035 227 V CA -0.612 60.904 62.300 -1.306 0.000 0.889 227 V CB 1.133 31.686 31.823 -2.118 0.000 0.988 227 V HN 0.641 nan 8.190 nan 0.000 0.440 228 Y N 0.668 120.524 120.300 -0.740 0.000 2.477 228 Y HA 0.464 4.987 4.550 -0.046 0.000 0.347 228 Y C 0.677 176.290 175.900 -0.479 0.000 0.981 228 Y CA -0.835 56.852 58.100 -0.689 0.000 1.033 228 Y CB 2.012 39.750 38.460 -1.203 0.000 1.245 228 Y HN 0.549 nan 8.280 nan 0.000 0.455 229 T N 2.729 117.273 114.554 -0.017 0.000 2.888 229 T HA 0.060 4.381 4.350 -0.049 0.000 0.301 229 T C 0.078 174.968 174.700 0.317 0.000 1.001 229 T CA -0.427 61.752 62.100 0.132 0.000 1.147 229 T CB 0.188 69.108 68.868 0.086 0.000 0.931 229 T HN 0.400 nan 8.240 nan 0.000 0.541 230 K N 3.910 124.585 120.400 0.458 0.000 2.150 230 K HA 0.224 4.515 4.320 -0.049 0.000 0.261 230 K C 1.069 177.955 176.600 0.476 0.000 1.127 230 K CA -0.326 56.300 56.287 0.565 0.000 0.989 230 K CB -0.215 32.545 32.500 0.433 0.000 1.475 230 K HN 0.388 nan 8.250 nan 0.000 0.391 231 V N 3.037 123.210 119.914 0.431 0.000 2.453 231 V HA -0.370 3.721 4.120 -0.049 0.000 0.252 231 V C 2.250 178.530 176.094 0.310 0.000 1.068 231 V CA 1.993 64.533 62.300 0.400 0.000 1.070 231 V CB -0.992 30.984 31.823 0.256 0.000 0.664 231 V HN 0.999 nan 8.190 nan 0.000 0.461 232 c N 0.078 118.777 118.600 0.164 0.000 2.437 232 c HA -0.032 4.509 4.570 -0.049 0.000 0.283 232 c C 2.269 176.366 174.090 0.012 0.000 1.424 232 c CA 0.385 56.754 56.329 0.067 0.000 1.782 232 c CB -1.691 40.821 42.510 0.003 0.000 1.833 232 c HN 0.562 nan 8.230 nan 0.000 0.532 233 N N 0.304 118.967 118.700 -0.062 0.000 2.459 233 N HA -0.005 4.706 4.740 -0.049 0.000 0.181 233 N C 0.726 175.950 175.510 -0.478 0.000 1.046 233 N CA 1.141 53.984 53.050 -0.344 0.000 0.904 233 N CB -0.383 37.746 38.487 -0.596 0.000 0.964 233 N HN 0.760 nan 8.380 nan 0.000 0.444 234 Y N -1.318 119.067 120.300 0.142 0.000 2.500 234 Y HA 0.271 4.792 4.550 -0.050 0.000 0.246 234 Y C 1.768 177.837 175.900 0.282 0.000 1.146 234 Y CA -0.290 57.967 58.100 0.262 0.000 1.230 234 Y CB 0.227 38.873 38.460 0.309 0.000 1.214 234 Y HN -0.204 nan 8.280 nan 0.000 0.526 235 V N -0.823 119.237 119.914 0.244 0.000 2.343 235 V HA -0.276 3.815 4.120 -0.049 0.000 0.247 235 V C 2.103 178.268 176.094 0.118 0.000 1.051 235 V CA 2.393 64.786 62.300 0.155 0.000 1.036 235 V CB -0.674 31.198 31.823 0.080 0.000 0.654 235 V HN 0.346 nan 8.190 nan 0.000 0.451 236 S N -1.172 114.602 115.700 0.124 0.000 2.359 236 S HA -0.274 4.167 4.470 -0.049 0.000 0.224 236 S C 1.518 176.197 174.600 0.131 0.000 1.035 236 S CA 1.969 60.227 58.200 0.097 0.000 1.018 236 S CB -0.524 62.730 63.200 0.091 0.000 0.876 236 S HN 0.797 nan 8.310 nan 0.000 0.448 237 W N 2.293 123.635 121.300 0.069 0.000 2.355 237 W HA -0.076 4.554 4.660 -0.050 0.000 0.309 237 W C 1.701 178.231 176.519 0.019 0.000 1.206 237 W CA 1.019 58.408 57.345 0.074 0.000 1.284 237 W CB -0.559 29.028 29.460 0.210 0.000 1.145 237 W HN 0.191 nan 8.180 nan 0.000 0.502 238 I N 0.947 121.474 120.570 -0.072 0.000 2.127 238 I HA -0.374 3.767 4.170 -0.049 0.000 0.241 238 I C 2.481 178.330 176.117 -0.447 0.000 1.075 238 I CA 1.963 63.014 61.300 -0.415 0.000 1.334 238 I CB -0.659 37.282 38.000 -0.098 0.000 1.040 238 I HN -0.054 nan 8.210 nan 0.000 0.405 239 K N 0.252 120.509 120.400 -0.238 0.000 2.057 239 K HA -0.212 4.079 4.320 -0.049 0.000 0.207 239 K C 2.191 178.632 176.600 -0.265 0.000 1.049 239 K CA 1.380 57.531 56.287 -0.227 0.000 0.931 239 K CB -0.209 32.221 32.500 -0.117 0.000 0.714 239 K HN 0.397 nan 8.250 nan 0.000 0.440 240 Q N -0.032 119.632 119.800 -0.227 0.000 2.084 240 Q HA -0.117 4.194 4.340 -0.049 0.000 0.202 240 Q C 2.077 177.899 176.000 -0.297 0.000 0.978 240 Q CA 1.696 57.379 55.803 -0.199 0.000 0.844 240 Q CB -0.050 28.623 28.738 -0.108 0.000 0.898 240 Q HN 0.315 nan 8.270 nan 0.000 0.426 241 T N 1.168 115.422 114.554 -0.501 0.000 2.737 241 T HA -0.093 4.228 4.350 -0.049 0.000 0.265 241 T C 1.876 176.201 174.700 -0.624 0.000 1.038 241 T CA 0.920 62.667 62.100 -0.588 0.000 1.144 241 T CB -0.159 68.107 68.868 -1.004 0.000 0.866 241 T HN 0.187 nan 8.240 nan 0.000 0.434 242 I N 1.391 121.458 120.570 -0.838 0.000 2.226 242 I HA -0.182 3.959 4.170 -0.049 0.000 0.245 242 I C 2.882 178.727 176.117 -0.455 0.000 1.100 242 I CA 1.114 61.789 61.300 -1.040 0.000 1.374 242 I CB -0.432 36.891 38.000 -1.128 0.000 1.057 242 I HN 0.188 nan 8.210 nan 0.000 0.413 243 A N -0.401 122.232 122.820 -0.312 0.000 1.972 243 A HA -0.153 4.138 4.320 -0.049 0.000 0.219 243 A C 2.308 179.835 177.584 -0.095 0.000 1.169 243 A CA 1.950 53.894 52.037 -0.155 0.000 0.635 243 A CB -0.446 18.477 19.000 -0.128 0.000 0.810 243 A HN 0.393 nan 8.150 nan 0.000 0.446 244 S N -0.205 115.425 115.700 -0.117 0.000 2.556 244 S HA 0.161 4.602 4.470 -0.049 0.000 0.216 244 S C 0.458 175.060 174.600 0.003 0.000 0.970 244 S CA -0.398 57.770 58.200 -0.052 0.000 0.912 244 S CB -0.117 63.046 63.200 -0.062 0.000 0.790 244 S HN 0.590 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.725 118.700 0.041 0.000 1.763 245 N HA 0.000 4.711 4.740 -0.049 0.000 0.220 245 N CA 0.000 53.171 53.050 0.202 0.000 0.885 245 N CB 0.000 38.671 38.487 0.306 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667