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 3otj_1_E 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 4.190 4.170 0.033 0.000 0.288 16 I C 0.000 176.114 176.117 -0.004 0.000 1.063 16 I CA 0.000 61.303 61.300 0.005 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 V N 7.025 126.947 119.914 0.014 0.000 2.427 17 V HA 0.378 4.492 4.120 -0.009 0.000 0.286 17 V C 1.770 177.871 176.094 0.010 0.000 1.034 17 V CA -0.921 61.383 62.300 0.006 0.000 0.893 17 V CB 0.331 32.162 31.823 0.013 0.000 0.982 17 V HN 0.495 nan 8.190 nan 0.000 0.452 18 G N 5.488 114.289 108.800 0.001 0.000 2.160 18 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.251 18 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.251 18 G C 0.333 175.248 174.900 0.025 0.000 1.008 18 G CA -0.265 44.836 45.100 0.001 0.000 0.724 18 G HN 0.535 nan 8.290 nan 0.000 0.514 19 G N -0.721 108.090 108.800 0.019 0.000 2.606 19 G HA2 0.443 4.468 3.960 0.109 0.000 0.262 19 G HA3 0.443 4.355 3.960 -0.081 0.000 0.262 19 G C -1.390 173.566 174.900 0.093 0.000 1.394 19 G CA -1.019 44.096 45.100 0.026 0.000 1.044 19 G HN -0.216 nan 8.290 nan 0.000 0.553 20 Y N -1.774 118.510 120.300 -0.027 0.000 2.609 20 Y HA 0.333 4.868 4.550 -0.024 0.000 0.342 20 Y C -0.504 175.373 175.900 -0.038 0.000 1.058 20 Y CA -2.030 56.053 58.100 -0.028 0.000 1.055 20 Y CB 0.345 38.791 38.460 -0.023 0.000 1.292 20 Y HN -0.267 nan 8.280 nan 0.000 0.476 21 T N 3.336 117.947 114.554 0.094 0.000 2.769 21 T HA 0.067 4.364 4.350 -0.087 0.000 0.293 21 T C 1.424 176.148 174.700 0.041 0.000 0.931 21 T CA -0.050 62.054 62.100 0.006 0.000 1.139 21 T CB 0.226 69.120 68.868 0.045 0.000 0.881 21 T HN 0.150 nan 8.240 nan 0.000 0.532 22 c N 3.176 121.705 118.600 -0.118 0.000 2.429 22 c HA 0.227 4.775 4.570 -0.036 0.000 0.277 22 c C 1.354 175.458 174.090 0.025 0.000 1.262 22 c CA 0.462 56.745 56.329 -0.077 0.000 1.733 22 c CB -1.448 40.950 42.510 -0.186 0.000 2.010 22 c HN 1.056 nan 8.230 nan 0.000 0.483 23 G N -0.324 108.476 108.800 0.001 0.000 2.906 23 G HA2 -0.177 3.799 3.960 0.026 0.000 0.686 23 G HA3 -0.177 3.802 3.960 0.030 0.000 0.686 23 G C -0.454 174.446 174.900 0.000 0.000 1.170 23 G CA -1.107 44.004 45.100 0.018 0.000 0.775 23 G HN -0.407 nan 8.290 nan 0.000 0.630 24 A N 2.052 124.881 122.820 0.015 0.000 2.573 24 A HA -0.146 4.191 4.320 0.029 0.000 0.250 24 A C 0.257 177.846 177.584 0.009 0.000 1.049 24 A CA 0.004 52.054 52.037 0.020 0.000 0.767 24 A CB 0.119 19.137 19.000 0.030 0.000 0.965 24 A HN 0.003 nan 8.150 nan 0.000 0.514 25 N N -1.072 117.630 118.700 0.003 0.000 2.714 25 N HA -0.318 4.412 4.740 -0.018 0.000 0.250 25 N C 0.496 175.985 175.510 -0.035 0.000 1.117 25 N CA 0.202 53.245 53.050 -0.011 0.000 0.719 25 N CB -0.344 38.149 38.487 0.009 0.000 1.081 25 N HN 0.346 nan 8.380 nan 0.000 0.557 26 T N -2.170 112.354 114.554 -0.050 0.000 3.113 26 T HA 0.065 4.404 4.350 -0.019 0.000 0.256 26 T C 0.201 174.841 174.700 -0.100 0.000 1.131 26 T CA 0.771 62.844 62.100 -0.044 0.000 1.074 26 T CB 0.246 69.105 68.868 -0.015 0.000 0.944 26 T HN -0.079 nan 8.240 nan 0.000 0.516 27 V N 3.589 123.377 119.914 -0.210 0.000 2.320 27 V HA 0.145 3.981 4.120 -0.473 0.000 0.257 27 V C -1.867 173.900 176.094 -0.544 0.000 0.996 27 V CA -1.697 60.316 62.300 -0.478 0.000 0.928 27 V CB 1.061 32.585 31.823 -0.499 0.000 1.169 27 V HN -0.603 nan 8.190 nan 0.000 0.475 28 P HA 0.033 4.514 4.420 -0.090 -0.115 0.228 28 P C 1.001 178.250 177.300 -0.086 0.000 1.151 28 P CA 0.933 63.952 63.100 -0.134 0.000 0.770 28 P CB 0.170 31.869 31.700 -0.001 0.000 0.786 29 Y N 0.371 120.696 120.300 0.041 0.000 2.482 29 Y HA 0.482 5.066 4.550 0.057 0.000 0.270 29 Y C 1.112 177.048 175.900 0.060 0.000 1.152 29 Y CA -2.100 56.030 58.100 0.050 0.000 1.292 29 Y CB -1.870 36.615 38.460 0.042 0.000 1.070 29 Y HN -0.115 nan 8.280 nan 0.000 0.528 30 Q N 3.478 123.148 119.800 -0.217 0.000 2.304 30 Q HA 0.152 4.539 4.340 0.078 0.000 0.260 30 Q C 0.763 176.842 176.000 0.132 0.000 0.965 30 Q CA -0.654 55.126 55.803 -0.039 0.000 0.898 30 Q CB 0.686 29.291 28.738 -0.222 0.000 1.196 30 Q HN 0.112 nan 8.270 nan 0.000 0.402 31 V N 3.013 123.048 119.914 0.202 0.000 3.046 31 V HA 0.570 4.827 4.120 0.228 0.000 0.316 31 V C -0.222 176.044 176.094 0.287 0.000 1.104 31 V CA -0.973 61.454 62.300 0.212 0.000 1.006 31 V CB 1.556 33.445 31.823 0.111 0.000 1.058 31 V HN 0.008 nan 8.190 nan 0.000 0.440 32 S N 2.779 118.551 115.700 0.120 0.000 2.482 32 S HA 0.442 5.046 4.470 0.224 0.000 0.303 32 S C 0.287 174.795 174.600 -0.155 0.000 1.091 32 S CA -0.493 57.719 58.200 0.021 0.000 1.057 32 S CB 0.356 63.380 63.200 -0.293 0.000 1.031 32 S HN -0.041 nan 8.310 nan 0.000 0.485 33 L N 5.618 126.634 121.223 -0.344 0.000 2.272 33 L HA 0.503 4.662 4.340 -0.302 0.000 0.289 33 L C 0.787 177.314 176.870 -0.571 0.000 1.032 33 L CA -0.791 53.741 54.840 -0.514 0.000 0.810 33 L CB 0.457 42.019 42.059 -0.829 0.000 1.205 33 L HN 0.282 nan 8.230 nan 0.000 0.422 38 G N 1.066 109.747 108.800 -0.198 0.000 2.213 38 G HA2 -0.149 3.792 3.960 -0.031 0.000 0.226 38 G HA3 -0.149 3.843 3.960 0.053 0.000 0.226 38 G C -0.258 174.704 174.900 0.103 0.000 0.992 38 G CA 0.671 45.756 45.100 -0.026 0.000 0.632 38 G HN 1.776 nan 8.290 nan 0.000 0.511 39 Y N -1.019 119.255 120.300 -0.042 0.000 2.702 39 Y HA 0.135 4.650 4.550 -0.059 0.000 0.336 39 Y C -1.642 174.263 175.900 0.008 0.000 1.203 39 Y CA -2.373 55.706 58.100 -0.035 0.000 1.072 39 Y CB 0.253 38.690 38.460 -0.038 0.000 1.327 39 Y HN -0.750 nan 8.280 nan 0.000 0.456 40 H N 3.125 122.194 119.070 -0.002 0.000 2.848 40 H HA 0.030 4.445 4.556 -0.235 0.000 0.317 40 H C 0.119 175.481 175.328 0.057 0.000 1.046 40 H CA -0.590 55.391 56.048 -0.113 0.000 1.470 40 H CB 0.727 30.380 29.762 -0.183 0.000 1.483 40 H HN -0.015 nan 8.280 nan 0.000 0.548 41 F N 4.069 123.575 119.950 -0.741 0.000 2.789 41 F HA 0.204 4.614 4.527 -0.196 0.000 0.320 41 F C -0.441 175.108 175.800 -0.419 0.000 1.079 41 F CA -0.709 57.031 58.000 -0.433 0.000 1.205 41 F CB -0.125 38.682 39.000 -0.320 0.000 1.046 41 F HN -0.186 nan 8.300 nan 0.000 0.586 42 c N -0.036 117.823 118.600 -1.235 0.000 3.311 42 c HA 0.281 4.678 4.570 -0.288 0.000 0.325 42 c C 0.556 174.399 174.090 -0.411 0.000 1.352 42 c CA -0.622 55.308 56.329 -0.664 0.000 1.308 42 c CB 1.427 43.543 42.510 -0.656 0.000 1.619 42 c HN -0.263 nan 8.230 nan 0.000 0.469 43 G N 0.254 109.025 108.800 -0.049 0.000 2.705 43 G HA2 0.508 4.607 3.960 0.232 0.000 0.299 43 G HA3 0.508 4.596 3.960 0.214 0.000 0.299 43 G C -0.510 174.404 174.900 0.024 0.000 1.315 43 G CA -0.096 45.081 45.100 0.128 0.000 1.045 43 G HN 0.330 nan 8.290 nan 0.000 0.517 44 G N -2.934 105.920 108.800 0.089 0.000 2.506 44 G HA2 0.111 4.109 3.960 0.063 0.000 0.292 44 G HA3 0.111 4.100 3.960 0.047 0.000 0.292 44 G C -1.486 173.494 174.900 0.135 0.000 1.425 44 G CA 0.017 45.163 45.100 0.077 0.000 0.788 44 G HN 0.016 nan 8.290 nan 0.000 0.490 45 S N -0.096 115.690 115.700 0.144 0.000 2.557 45 S HA 0.454 5.081 4.470 0.262 0.000 0.291 45 S C 0.292 174.994 174.600 0.170 0.000 1.116 45 S CA -0.272 58.047 58.200 0.199 0.000 0.992 45 S CB 1.484 64.792 63.200 0.180 0.000 1.028 45 S HN -0.125 nan 8.310 nan 0.000 0.484 46 L N 5.211 126.550 121.223 0.194 0.000 2.313 46 L HA 0.359 4.788 4.340 0.149 0.000 0.282 46 L C 1.544 178.502 176.870 0.146 0.000 1.092 46 L CA -0.343 54.595 54.840 0.163 0.000 0.831 46 L CB 0.267 42.422 42.059 0.159 0.000 1.159 46 L HN 0.394 nan 8.230 nan 0.000 0.442 47 I N 2.141 122.793 120.570 0.138 0.000 4.035 47 I HA 0.307 4.521 4.170 0.073 0.000 0.321 47 I C -0.108 176.068 176.117 0.098 0.000 1.289 47 I CA -0.673 60.686 61.300 0.099 0.000 1.236 47 I CB -0.446 37.600 38.000 0.075 0.000 1.076 47 I HN 0.209 nan 8.210 nan 0.000 0.418 48 N N 0.657 119.442 118.700 0.142 0.000 3.261 48 N HA -0.052 4.748 4.740 0.099 0.000 0.248 48 N C 0.059 175.655 175.510 0.143 0.000 1.498 48 N CA -0.738 52.392 53.050 0.134 0.000 0.884 48 N CB 0.655 39.219 38.487 0.129 0.000 1.428 48 N HN -0.386 nan 8.380 nan 0.000 0.517 49 S N -1.427 114.342 115.700 0.116 0.000 2.440 49 S HA -0.091 4.424 4.470 0.074 0.000 0.238 49 S C 1.672 176.311 174.600 0.066 0.000 1.010 49 S CA 1.076 59.326 58.200 0.084 0.000 0.972 49 S CB 0.143 63.381 63.200 0.064 0.000 0.774 49 S HN 0.245 nan 8.310 nan 0.000 0.501 50 Q N -0.463 119.398 119.800 0.100 0.000 2.140 50 Q HA 0.288 4.577 4.340 -0.086 0.000 0.227 50 Q C -0.982 174.876 176.000 -0.237 0.000 0.798 50 Q CA -0.298 55.469 55.803 -0.059 0.000 0.987 50 Q CB 0.800 29.487 28.738 -0.086 0.000 1.161 50 Q HN 0.163 nan 8.270 nan 0.000 0.480 51 W N -1.010 120.294 121.300 0.007 0.000 2.915 51 W HA 0.668 5.329 4.660 0.001 0.000 0.337 51 W C -0.054 176.475 176.519 0.017 0.000 1.102 51 W CA -0.481 56.865 57.345 0.003 0.000 1.224 51 W CB 1.236 30.688 29.460 -0.014 0.000 1.416 51 W HN -0.541 nan 8.180 nan 0.000 0.503 52 V N 3.214 123.285 119.914 0.261 0.000 2.735 52 V HA 0.325 4.545 4.120 0.168 0.000 0.310 52 V C -0.576 175.630 176.094 0.188 0.000 1.061 52 V CA -0.809 61.596 62.300 0.175 0.000 0.913 52 V CB 1.924 33.803 31.823 0.093 0.000 1.005 52 V HN 0.071 nan 8.190 nan 0.000 0.428 53 V N 4.882 124.884 119.914 0.147 0.000 2.513 53 V HA 0.655 4.866 4.120 0.152 0.000 0.299 53 V C -0.268 175.880 176.094 0.090 0.000 1.035 53 V CA -0.599 61.779 62.300 0.130 0.000 0.889 53 V CB 1.241 33.137 31.823 0.122 0.000 0.988 53 V HN 0.147 nan 8.190 nan 0.000 0.440 54 S N 5.034 120.771 115.700 0.062 0.000 2.880 54 S HA 0.551 5.031 4.470 0.016 0.000 0.308 54 S C -0.481 174.095 174.600 -0.039 0.000 1.195 54 S CA -0.956 57.248 58.200 0.005 0.000 0.866 54 S CB 0.406 63.590 63.200 -0.028 0.000 1.254 54 S HN -0.039 nan 8.310 nan 0.000 0.571 55 A N 0.953 123.696 122.820 -0.129 0.000 2.304 55 A HA 0.426 4.661 4.320 -0.143 0.000 0.301 55 A C 1.583 178.995 177.584 -0.286 0.000 1.132 55 A CA -0.426 51.477 52.037 -0.224 0.000 0.819 55 A CB 0.243 19.004 19.000 -0.398 0.000 1.094 55 A HN 0.049 nan 8.150 nan 0.000 0.492 56 A N 1.183 123.791 122.820 -0.354 0.000 1.972 56 A HA -0.074 4.076 4.320 -0.284 0.000 0.219 56 A C 1.101 178.431 177.584 -0.422 0.000 1.169 56 A CA 0.952 52.681 52.037 -0.513 0.000 0.635 56 A CB -0.375 17.942 19.000 -1.138 0.000 0.810 56 A HN 0.420 nan 8.150 nan 0.000 0.446 57 H N -3.003 115.910 119.070 -0.262 0.000 2.563 57 H HA -0.061 4.506 4.556 0.018 0.000 0.272 57 H C 0.558 175.938 175.328 0.087 0.000 1.005 57 H CA 0.103 56.145 56.048 -0.010 0.000 1.171 57 H CB -0.097 29.725 29.762 0.100 0.000 1.351 57 H HN 0.155 nan 8.280 nan 0.000 0.602 58 c N 0.823 119.309 118.600 -0.189 0.000 2.697 58 c HA 0.059 4.744 4.570 0.191 0.000 0.267 58 c C 1.152 175.347 174.090 0.174 0.000 1.278 58 c CA -0.869 55.488 56.329 0.047 0.000 1.708 58 c CB -2.012 40.452 42.510 -0.077 0.000 1.860 58 c HN 0.428 nan 8.230 nan 0.000 0.589 59 Y N 4.168 124.472 120.300 0.007 0.000 2.620 59 Y HA -0.055 4.515 4.550 0.032 0.000 0.330 59 Y C 0.028 175.926 175.900 -0.002 0.000 1.186 59 Y CA 0.826 58.935 58.100 0.014 0.000 1.467 59 Y CB 0.255 38.709 38.460 -0.010 0.000 1.262 59 Y HN -0.360 nan 8.280 nan 0.000 0.550 60 K N 4.432 124.326 120.400 -0.845 0.000 2.556 60 K HA 0.191 4.145 4.320 -0.610 0.000 0.274 60 K C -0.921 175.221 176.600 -0.762 0.000 0.966 60 K CA -0.580 55.276 56.287 -0.718 0.000 0.865 60 K CB 1.571 33.708 32.500 -0.605 0.000 1.444 60 K HN 0.153 nan 8.250 nan 0.000 0.433 61 S N -0.243 115.162 115.700 -0.492 0.000 2.646 61 S HA 0.133 4.406 4.470 -0.329 0.000 0.276 61 S C 0.819 175.277 174.600 -0.236 0.000 1.222 61 S CA -0.436 57.579 58.200 -0.308 0.000 1.014 61 S CB 0.337 63.438 63.200 -0.166 0.000 0.991 61 S HN 0.334 nan 8.310 nan 0.000 0.533 62 G N 1.101 109.804 108.800 -0.162 0.000 2.246 62 G HA2 -0.134 3.766 3.960 -0.100 0.000 0.273 62 G HA3 -0.134 3.746 3.960 -0.134 0.000 0.273 62 G C -0.529 174.294 174.900 -0.129 0.000 1.055 62 G CA -0.042 44.980 45.100 -0.131 0.000 0.851 62 G HN 0.165 nan 8.290 nan 0.000 0.500 63 I N 1.215 121.718 120.570 -0.112 0.000 2.496 63 I HA 0.018 4.174 4.170 -0.024 0.000 0.285 63 I C 0.222 176.295 176.117 -0.072 0.000 1.080 63 I CA -0.570 60.696 61.300 -0.057 0.000 1.404 63 I CB 0.731 38.720 38.000 -0.019 0.000 1.403 63 I HN -0.395 nan 8.210 nan 0.000 0.539 64 Q N 7.215 126.962 119.800 -0.088 0.000 2.322 64 Q HA 0.347 4.634 4.340 -0.088 0.000 0.265 64 Q C 0.136 176.051 176.000 -0.143 0.000 0.985 64 Q CA -0.455 55.278 55.803 -0.117 0.000 0.849 64 Q CB 1.150 29.792 28.738 -0.160 0.000 1.274 64 Q HN 0.171 nan 8.270 nan 0.000 0.449 65 V N 6.979 126.831 119.914 -0.104 0.000 2.432 65 V HA 0.304 4.350 4.120 -0.123 0.000 0.275 65 V C 0.508 176.556 176.094 -0.075 0.000 1.043 65 V CA -0.511 61.734 62.300 -0.092 0.000 0.925 65 V CB 0.601 32.395 31.823 -0.048 0.000 0.985 65 V HN 0.323 nan 8.190 nan 0.000 0.466 66 R N 6.309 126.747 120.500 -0.105 0.000 2.288 66 R HA 0.406 4.809 4.340 0.106 0.000 0.326 66 R C 0.434 176.772 176.300 0.062 0.000 0.959 66 R CA -0.571 55.504 56.100 -0.043 0.000 0.834 66 R CB 0.435 30.563 30.300 -0.286 0.000 1.157 66 R HN 0.171 nan 8.270 nan 0.000 0.470 70 E N 0.740 121.043 120.200 0.173 0.000 2.343 70 E HA 0.155 4.589 4.350 0.139 0.000 0.269 70 E C -0.227 176.556 176.600 0.305 0.000 1.047 70 E CA -0.350 56.168 56.400 0.197 0.000 0.874 70 E CB 1.325 31.084 29.700 0.099 0.000 1.033 70 E HN -0.138 nan 8.360 nan 0.000 0.409 71 D N 1.578 122.128 120.400 0.250 0.000 3.106 71 D HA -0.045 4.805 4.640 0.350 0.000 0.216 71 D C 0.364 176.858 176.300 0.323 0.000 1.540 71 D CA 0.060 54.225 54.000 0.274 0.000 1.389 71 D CB 0.405 41.288 40.800 0.137 0.000 1.080 71 D HN 0.138 nan 8.370 nan 0.000 0.270 72 N N 1.701 120.502 118.700 0.168 0.000 2.401 72 N HA 0.042 4.884 4.740 0.170 0.000 0.255 72 N C 1.491 177.012 175.510 0.017 0.000 1.110 72 N CA -0.301 52.819 53.050 0.117 0.000 0.949 72 N CB 0.280 38.812 38.487 0.075 0.000 1.110 72 N HN 0.092 nan 8.380 nan 0.000 0.490 73 I N 1.567 122.065 120.570 -0.119 0.000 3.444 73 I HA 0.099 4.114 4.170 -0.258 0.000 0.287 73 I C -0.118 175.909 176.117 -0.149 0.000 1.302 73 I CA 0.210 61.329 61.300 -0.300 0.000 1.368 73 I CB -0.251 37.301 38.000 -0.746 0.000 1.048 73 I HN 0.203 nan 8.210 nan 0.000 0.487 74 N N 0.510 119.174 118.700 -0.060 0.000 2.205 74 N HA 0.150 4.872 4.740 -0.030 0.000 0.201 74 N C -0.400 175.116 175.510 0.010 0.000 1.128 74 N CA -0.046 52.992 53.050 -0.020 0.000 0.867 74 N CB 0.591 39.077 38.487 -0.002 0.000 0.996 74 N HN 0.209 nan 8.380 nan 0.000 0.503 75 V N 1.019 120.945 119.914 0.019 0.000 2.686 75 V HA 0.195 4.333 4.120 0.030 0.000 0.306 75 V C -0.568 175.549 176.094 0.038 0.000 1.065 75 V CA -0.490 61.828 62.300 0.030 0.000 0.894 75 V CB 1.906 33.745 31.823 0.026 0.000 1.004 75 V HN -0.586 nan 8.190 nan 0.000 0.424 76 V N 7.077 127.013 119.914 0.035 0.000 2.446 76 V HA 0.089 4.229 4.120 0.034 0.000 0.276 76 V C 0.686 176.781 176.094 0.001 0.000 1.030 76 V CA 0.260 62.570 62.300 0.016 0.000 1.033 76 V CB 0.356 32.169 31.823 -0.016 0.000 0.993 76 V HN 0.150 nan 8.190 nan 0.000 0.477 77 E N 4.656 124.858 120.200 0.003 0.000 2.460 77 E HA 0.143 4.496 4.350 0.005 0.000 0.200 77 E C 1.298 177.892 176.600 -0.010 0.000 1.011 77 E CA 0.503 56.905 56.400 0.005 0.000 0.912 77 E CB 0.691 30.405 29.700 0.023 0.000 0.953 77 E HN 1.012 nan 8.360 nan 0.000 0.494 78 G N 1.387 110.168 108.800 -0.032 0.000 2.284 78 G HA2 -0.188 3.736 3.960 -0.061 0.000 0.201 78 G HA3 -0.188 3.755 3.960 -0.028 0.000 0.201 78 G C 0.737 175.611 174.900 -0.042 0.000 0.998 78 G CA -0.080 44.995 45.100 -0.042 0.000 0.651 78 G HN 0.136 nan 8.290 nan 0.000 0.489 79 N N 1.312 119.997 118.700 -0.025 0.000 2.203 79 N HA 0.119 4.846 4.740 -0.021 0.000 0.207 79 N C 0.351 175.852 175.510 -0.014 0.000 1.130 79 N CA -0.137 52.905 53.050 -0.014 0.000 0.861 79 N CB 0.655 39.147 38.487 0.009 0.000 1.005 79 N HN 0.295 nan 8.380 nan 0.000 0.507 80 E N 0.912 121.085 120.200 -0.045 0.000 2.392 80 E HA 0.199 4.581 4.350 0.053 0.000 0.259 80 E C 0.699 177.238 176.600 -0.102 0.000 1.108 80 E CA -0.082 56.294 56.400 -0.040 0.000 0.916 80 E CB 0.736 30.381 29.700 -0.092 0.000 0.989 80 E HN -0.279 nan 8.360 nan 0.000 0.432 81 Q N 1.123 120.931 119.800 0.014 0.000 2.275 81 Q HA 0.304 4.595 4.340 -0.082 0.000 0.266 81 Q C -0.470 175.684 176.000 0.257 0.000 1.002 81 Q CA -0.016 55.803 55.803 0.027 0.000 0.761 81 Q CB 0.947 29.710 28.738 0.041 0.000 1.255 81 Q HN 0.109 nan 8.270 nan 0.000 0.446 82 F N 4.641 124.574 119.950 -0.029 0.000 2.388 82 F HA 0.662 5.164 4.527 -0.042 0.000 0.358 82 F C 0.781 176.558 175.800 -0.038 0.000 1.122 82 F CA -1.044 56.934 58.000 -0.038 0.000 1.056 82 F CB 1.072 40.048 39.000 -0.040 0.000 1.155 82 F HN 0.307 nan 8.300 nan 0.000 0.461 83 I N 2.524 123.170 120.570 0.125 0.000 2.499 83 I HA 0.259 4.457 4.170 0.046 0.000 0.288 83 I C 0.062 176.175 176.117 -0.007 0.000 1.048 83 I CA -0.667 60.658 61.300 0.042 0.000 1.062 83 I CB 1.624 39.632 38.000 0.015 0.000 1.238 83 I HN -0.046 nan 8.210 nan 0.000 0.426 84 S N 5.175 120.863 115.700 -0.020 0.000 2.585 84 S HA 0.199 4.637 4.470 -0.053 0.000 0.273 84 S C 1.328 175.887 174.600 -0.069 0.000 1.339 84 S CA -1.006 57.166 58.200 -0.046 0.000 1.028 84 S CB 0.280 63.456 63.200 -0.041 0.000 0.906 84 S HN -0.045 nan 8.310 nan 0.000 0.528 85 A N 2.648 125.421 122.820 -0.077 0.000 2.363 85 A HA 0.328 4.574 4.320 -0.123 0.000 0.270 85 A C 0.966 178.493 177.584 -0.094 0.000 1.121 85 A CA -0.797 51.182 52.037 -0.097 0.000 0.800 85 A CB 0.720 19.673 19.000 -0.079 0.000 1.052 85 A HN 0.146 nan 8.150 nan 0.000 0.493 86 S N 1.495 117.119 115.700 -0.127 0.000 2.497 86 S HA 0.161 4.587 4.470 -0.073 0.000 0.221 86 S C 0.381 174.933 174.600 -0.079 0.000 1.037 86 S CA -0.095 58.044 58.200 -0.102 0.000 0.920 86 S CB 0.401 63.530 63.200 -0.119 0.000 0.800 86 S HN 0.308 nan 8.310 nan 0.000 0.505 87 K N 1.228 121.567 120.400 -0.102 0.000 2.527 87 K HA 0.313 4.643 4.320 0.016 0.000 0.260 87 K C -1.347 175.260 176.600 0.013 0.000 0.937 87 K CA -0.077 56.193 56.287 -0.028 0.000 0.826 87 K CB 2.247 34.733 32.500 -0.025 0.000 1.359 87 K HN -0.465 nan 8.250 nan 0.000 0.434 88 S N 2.626 118.396 115.700 0.116 0.000 2.707 88 S HA 0.531 5.094 4.470 0.156 0.000 0.303 88 S C -0.030 174.697 174.600 0.213 0.000 1.132 88 S CA -0.383 57.932 58.200 0.192 0.000 1.046 88 S CB 0.512 63.883 63.200 0.285 0.000 1.004 88 S HN 0.068 nan 8.310 nan 0.000 0.483 89 I N 4.864 125.565 120.570 0.218 0.000 2.354 89 I HA 0.362 4.622 4.170 0.150 0.000 0.286 89 I C 0.035 176.291 176.117 0.232 0.000 1.007 89 I CA -0.414 61.009 61.300 0.206 0.000 1.167 89 I CB 0.889 39.023 38.000 0.223 0.000 1.320 89 I HN 0.208 nan 8.210 nan 0.000 0.458 90 V N 6.057 126.049 119.914 0.130 0.000 2.607 90 V HA 0.069 4.243 4.120 0.090 0.000 0.289 90 V C 0.675 176.858 176.094 0.148 0.000 1.053 90 V CA -0.754 61.595 62.300 0.083 0.000 0.996 90 V CB 0.657 32.442 31.823 -0.064 0.000 0.995 90 V HN -0.052 nan 8.190 nan 0.000 0.476 91 H N 7.217 126.273 119.070 -0.023 0.000 3.094 91 H HA 0.050 4.420 4.556 -0.310 0.000 0.320 91 H C -0.774 174.509 175.328 -0.076 0.000 1.000 91 H CA -1.365 54.529 56.048 -0.256 0.000 1.413 91 H CB 0.902 30.336 29.762 -0.548 0.000 1.405 91 H HN 0.012 nan 8.280 nan 0.000 0.586 92 P HA -0.090 4.335 4.420 0.008 0.000 0.221 92 P C 0.286 177.631 177.300 0.075 0.000 1.145 92 P CA 0.878 63.942 63.100 -0.059 0.000 0.795 92 P CB 0.608 32.246 31.700 -0.102 0.000 0.775 93 S N -2.073 113.803 115.700 0.293 0.000 2.568 93 S HA 0.085 4.622 4.470 0.110 0.000 0.232 93 S C 0.297 174.995 174.600 0.164 0.000 0.975 93 S CA -0.654 57.679 58.200 0.221 0.000 0.949 93 S CB -0.861 62.463 63.200 0.206 0.000 0.829 93 S HN 0.196 nan 8.310 nan 0.000 0.479 94 Y N 4.031 124.369 120.300 0.063 0.000 2.717 94 Y HA -0.066 4.454 4.550 -0.050 0.000 0.330 94 Y C 0.862 176.751 175.900 -0.017 0.000 1.217 94 Y CA -0.026 58.069 58.100 -0.009 0.000 1.506 94 Y CB 0.405 38.864 38.460 -0.002 0.000 1.268 94 Y HN -0.224 nan 8.280 nan 0.000 0.561 95 N N 5.695 124.034 118.700 -0.603 0.000 2.479 95 N HA 0.025 4.491 4.740 -0.456 0.000 0.261 95 N C 0.881 175.839 175.510 -0.921 0.000 0.979 95 N CA -0.230 52.473 53.050 -0.578 0.000 0.930 95 N CB 1.417 39.733 38.487 -0.285 0.000 1.172 95 N HN 0.504 nan 8.380 nan 0.000 0.499 96 S N 4.038 119.221 115.700 -0.862 0.000 2.507 96 S HA 0.082 4.072 4.470 -0.800 0.000 0.235 96 S C 1.400 175.808 174.600 -0.321 0.000 0.988 96 S CA 0.456 58.296 58.200 -0.601 0.000 0.944 96 S CB 0.188 63.232 63.200 -0.259 0.000 0.762 96 S HN 0.329 nan 8.310 nan 0.000 0.526 97 N N 2.325 120.849 118.700 -0.293 0.000 2.258 97 N HA 0.003 4.623 4.740 -0.199 0.000 0.183 97 N C 1.363 176.718 175.510 -0.258 0.000 1.029 97 N CA 0.665 53.580 53.050 -0.224 0.000 0.857 97 N CB -0.411 37.974 38.487 -0.170 0.000 1.008 97 N HN 0.225 nan 8.380 nan 0.000 0.433 98 T N 0.620 115.024 114.554 -0.251 0.000 3.067 98 T HA -0.016 4.181 4.350 -0.256 0.000 0.261 98 T C 0.102 174.633 174.700 -0.282 0.000 1.110 98 T CA 0.518 62.474 62.100 -0.241 0.000 1.113 98 T CB 0.461 69.234 68.868 -0.158 0.000 0.917 98 T HN -0.332 nan 8.240 nan 0.000 0.499 99 L N -1.432 119.628 121.223 -0.271 0.000 4.759 99 L HA -0.281 4.026 4.340 -0.055 0.000 0.419 99 L C -1.230 175.653 176.870 0.023 0.000 1.093 99 L CA -0.678 54.078 54.840 -0.141 0.000 1.037 99 L CB -2.357 39.496 42.059 -0.343 0.000 2.095 99 L HN -0.099 nan 8.230 nan 0.000 0.739 100 N N 1.877 120.557 118.700 -0.035 0.000 2.518 100 N HA -0.044 4.743 4.740 0.078 0.000 0.266 100 N C 0.183 175.736 175.510 0.072 0.000 1.196 100 N CA -0.236 52.833 53.050 0.030 0.000 0.947 100 N CB 0.438 38.918 38.487 -0.012 0.000 1.098 100 N HN -0.156 nan 8.380 nan 0.000 0.450 101 N N 0.671 119.411 118.700 0.066 0.000 2.783 101 N HA -0.368 4.298 4.740 -0.123 0.000 0.247 101 N C -0.635 174.853 175.510 -0.037 0.000 1.089 101 N CA 0.358 53.350 53.050 -0.095 0.000 0.690 101 N CB -0.808 37.517 38.487 -0.270 0.000 0.991 101 N HN 0.276 nan 8.380 nan 0.000 0.552 102 D N 1.178 121.607 120.400 0.049 0.000 2.551 102 D HA 0.104 4.710 4.640 -0.057 0.000 0.223 102 D C -0.220 175.989 176.300 -0.151 0.000 1.144 102 D CA 0.044 54.056 54.000 0.020 0.000 1.025 102 D CB -0.341 40.584 40.800 0.208 0.000 1.085 102 D HN 0.126 nan 8.370 nan 0.000 0.506 103 I N 3.206 123.625 120.570 -0.252 0.000 2.752 103 I HA 0.318 4.410 4.170 -0.130 0.000 0.295 103 I C -1.709 174.369 176.117 -0.065 0.000 1.219 103 I CA -0.305 60.878 61.300 -0.195 0.000 1.030 103 I CB 1.539 39.314 38.000 -0.376 0.000 1.259 103 I HN -0.369 nan 8.210 nan 0.000 0.423 104 M N 7.219 126.848 119.600 0.049 0.000 2.470 104 M HA 0.463 5.087 4.480 0.239 0.000 0.285 104 M C -1.586 174.838 176.300 0.208 0.000 1.213 104 M CA -0.417 54.972 55.300 0.149 0.000 0.901 104 M CB 1.373 34.010 32.600 0.063 0.000 1.718 104 M HN 0.167 nan 8.290 nan 0.000 0.469 105 L N 3.866 125.249 121.223 0.268 0.000 2.329 105 L HA 0.577 5.074 4.340 0.261 0.000 0.279 105 L C 0.449 177.509 176.870 0.317 0.000 1.014 105 L CA -0.628 54.388 54.840 0.293 0.000 0.814 105 L CB 0.720 42.923 42.059 0.239 0.000 1.257 105 L HN 0.261 nan 8.230 nan 0.000 0.424 106 I N 3.684 124.414 120.570 0.266 0.000 2.406 106 I HA 0.464 4.672 4.170 0.065 0.000 0.290 106 I C 0.414 176.433 176.117 -0.163 0.000 0.999 106 I CA -0.951 60.393 61.300 0.074 0.000 1.124 106 I CB 1.278 39.295 38.000 0.028 0.000 1.289 106 I HN 0.232 nan 8.210 nan 0.000 0.441 107 K N 7.633 127.712 120.400 -0.534 0.000 2.183 107 K HA 0.489 3.883 4.320 -1.543 0.000 0.274 107 K C 0.770 177.047 176.600 -0.540 0.000 1.009 107 K CA -0.555 55.072 56.287 -1.099 0.000 0.888 107 K CB 0.934 32.618 32.500 -1.361 0.000 1.078 107 K HN 0.151 nan 8.250 nan 0.000 0.459 108 L N 5.319 126.261 121.223 -0.468 0.000 2.371 108 L HA 0.233 4.458 4.340 -0.191 0.000 0.272 108 L C 2.015 178.755 176.870 -0.217 0.000 1.124 108 L CA -0.820 53.871 54.840 -0.248 0.000 0.816 108 L CB 0.479 42.439 42.059 -0.165 0.000 1.129 108 L HN 0.242 nan 8.230 nan 0.000 0.448 109 K N 2.152 122.468 120.400 -0.139 0.000 2.147 109 K HA -0.062 4.185 4.320 -0.122 0.000 0.205 109 K C 0.177 176.726 176.600 -0.085 0.000 1.049 109 K CA 0.689 56.913 56.287 -0.105 0.000 0.936 109 K CB 0.087 32.544 32.500 -0.071 0.000 0.722 109 K HN 0.218 nan 8.250 nan 0.000 0.446 110 S N -0.685 114.971 115.700 -0.074 0.000 2.564 110 S HA 0.125 4.565 4.470 -0.051 0.000 0.274 110 S C -0.827 173.743 174.600 -0.049 0.000 1.124 110 S CA -0.913 57.256 58.200 -0.051 0.000 0.869 110 S CB 1.420 64.602 63.200 -0.030 0.000 1.105 110 S HN -0.558 nan 8.310 nan 0.000 0.472 111 A N 2.831 125.633 122.820 -0.031 0.000 2.425 111 A HA 0.318 4.622 4.320 -0.027 0.000 0.249 111 A C 0.976 178.558 177.584 -0.003 0.000 1.084 111 A CA -0.678 51.350 52.037 -0.015 0.000 0.781 111 A CB 0.154 19.157 19.000 0.004 0.000 1.019 111 A HN 0.351 nan 8.150 nan 0.000 0.490 112 A N 2.520 125.345 122.820 0.008 0.000 2.304 112 A HA 0.133 4.461 4.320 0.013 0.000 0.271 112 A C 0.728 178.325 177.584 0.022 0.000 1.091 112 A CA -0.609 51.439 52.037 0.018 0.000 0.812 112 A CB 0.454 19.473 19.000 0.031 0.000 1.056 112 A HN 0.563 nan 8.150 nan 0.000 0.489 113 S N 1.065 116.777 115.700 0.020 0.000 2.399 113 S HA 0.381 4.862 4.470 0.019 0.000 0.301 113 S C -0.199 174.417 174.600 0.027 0.000 1.093 113 S CA -0.253 57.959 58.200 0.019 0.000 1.077 113 S CB -0.204 63.002 63.200 0.010 0.000 0.980 113 S HN 0.469 nan 8.310 nan 0.000 0.494 114 L N 5.870 127.112 121.223 0.032 0.000 2.360 114 L HA 0.389 4.755 4.340 0.044 0.000 0.276 114 L C 0.838 177.727 176.870 0.032 0.000 1.121 114 L CA -0.387 54.476 54.840 0.038 0.000 0.845 114 L CB 0.026 42.112 42.059 0.045 0.000 1.143 114 L HN 0.415 nan 8.230 nan 0.000 0.452 115 N N -0.330 118.389 118.700 0.033 0.000 3.550 115 N HA 0.264 5.019 4.740 0.025 0.000 0.345 115 N C 0.472 176.002 175.510 0.032 0.000 1.647 115 N CA -0.237 52.829 53.050 0.027 0.000 0.737 115 N CB 0.450 38.950 38.487 0.020 0.000 2.178 115 N HN 0.290 nan 8.380 nan 0.000 0.638 116 S N -0.083 115.633 115.700 0.027 0.000 2.436 116 S HA -0.007 4.484 4.470 0.034 0.000 0.228 116 S C 1.114 175.731 174.600 0.028 0.000 1.014 116 S CA 0.410 58.627 58.200 0.029 0.000 0.950 116 S CB -0.126 63.087 63.200 0.023 0.000 0.784 116 S HN 0.090 nan 8.310 nan 0.000 0.504 117 R N 0.469 120.983 120.500 0.025 0.000 2.280 117 R HA 0.141 4.490 4.340 0.016 0.000 0.195 117 R C 0.188 176.504 176.300 0.028 0.000 0.935 117 R CA -0.389 55.724 56.100 0.022 0.000 1.033 117 R CB 0.521 30.834 30.300 0.021 0.000 0.964 117 R HN -0.033 nan 8.270 nan 0.000 0.489 118 V N 0.894 120.830 119.914 0.038 0.000 2.462 118 V HA 0.481 4.632 4.120 0.052 0.000 0.288 118 V C -1.068 175.065 176.094 0.065 0.000 1.020 118 V CA -0.635 61.696 62.300 0.052 0.000 0.857 118 V CB 0.909 32.762 31.823 0.050 0.000 1.013 118 V HN -0.382 nan 8.190 nan 0.000 0.431 119 A N 4.582 127.457 122.820 0.091 0.000 2.587 119 A HA 0.503 4.876 4.320 0.089 0.000 0.293 119 A C -0.540 177.139 177.584 0.159 0.000 1.087 119 A CA -0.532 51.572 52.037 0.110 0.000 0.692 119 A CB 1.728 20.793 19.000 0.108 0.000 1.291 119 A HN 0.086 nan 8.150 nan 0.000 0.407 120 S N 0.733 116.510 115.700 0.129 0.000 2.652 120 S HA 0.471 5.037 4.470 0.160 0.000 0.270 120 S C 0.648 175.305 174.600 0.096 0.000 1.243 120 S CA -0.573 57.703 58.200 0.125 0.000 0.999 120 S CB 0.467 63.718 63.200 0.086 0.000 0.973 120 S HN -0.015 nan 8.310 nan 0.000 0.544 121 I N 1.159 121.741 120.570 0.020 0.000 2.493 121 I HA 0.261 4.349 4.170 -0.136 0.000 0.298 121 I C -0.407 175.656 176.117 -0.090 0.000 0.998 121 I CA -0.219 60.991 61.300 -0.150 0.000 1.137 121 I CB 2.273 39.971 38.000 -0.504 0.000 1.310 121 I HN 0.017 nan 8.210 nan 0.000 0.445 122 S N 6.060 121.707 115.700 -0.089 0.000 2.580 122 S HA 0.217 4.670 4.470 -0.029 0.000 0.274 122 S C 1.196 175.766 174.600 -0.050 0.000 1.329 122 S CA -0.554 57.615 58.200 -0.050 0.000 1.036 122 S CB 0.282 63.459 63.200 -0.040 0.000 0.919 122 S HN -0.129 nan 8.310 nan 0.000 0.515 123 L N 3.997 125.206 121.223 -0.023 0.000 2.418 123 L HA 0.309 4.648 4.340 -0.002 0.000 0.265 123 L C -1.590 175.275 176.870 -0.008 0.000 1.143 123 L CA -1.703 53.134 54.840 -0.005 0.000 0.809 123 L CB -0.043 42.023 42.059 0.012 0.000 1.124 123 L HN 0.332 nan 8.230 nan 0.000 0.456 124 P HA 0.232 4.641 4.420 -0.019 0.000 0.279 124 P C -0.640 176.659 177.300 -0.002 0.000 1.252 124 P CA -0.398 62.698 63.100 -0.007 0.000 0.811 124 P CB 0.723 32.419 31.700 -0.006 0.000 1.035 128 c N 2.090 120.662 118.600 -0.045 0.000 2.604 128 c HA 0.350 4.877 4.570 -0.071 0.000 0.396 128 c C 1.877 175.907 174.090 -0.100 0.000 1.282 128 c CA -0.727 55.559 56.329 -0.071 0.000 2.292 128 c CB -0.584 41.887 42.510 -0.065 0.000 2.633 128 c HN -0.073 nan 8.230 nan 0.000 0.620 129 A N 3.499 126.224 122.820 -0.157 0.000 2.302 129 A HA 0.094 4.339 4.320 -0.125 0.000 0.285 129 A C 0.194 177.670 177.584 -0.181 0.000 1.105 129 A CA -0.196 51.737 52.037 -0.173 0.000 0.816 129 A CB 0.360 19.224 19.000 -0.226 0.000 1.067 129 A HN 0.607 nan 8.150 nan 0.000 0.489 133 G N 1.058 109.815 108.800 -0.072 0.000 2.234 133 G HA2 -0.175 3.747 3.960 -0.063 0.000 0.235 133 G HA3 -0.175 3.755 3.960 -0.051 0.000 0.235 133 G C -0.316 174.543 174.900 -0.067 0.000 0.997 133 G CA -0.417 44.645 45.100 -0.063 0.000 0.623 133 G HN 0.470 nan 8.290 nan 0.000 0.514 134 T N 3.630 118.133 114.554 -0.084 0.000 2.888 134 T HA -0.003 4.310 4.350 -0.062 0.000 0.301 134 T C -0.314 174.340 174.700 -0.077 0.000 1.001 134 T CA -0.081 61.970 62.100 -0.081 0.000 1.147 134 T CB 0.567 69.372 68.868 -0.105 0.000 0.931 134 T HN -0.253 nan 8.240 nan 0.000 0.541 135 Q N 5.182 124.951 119.800 -0.051 0.000 2.267 135 Q HA 0.206 4.519 4.340 -0.045 0.000 0.255 135 Q C 0.471 176.453 176.000 -0.030 0.000 0.923 135 Q CA -0.350 55.433 55.803 -0.033 0.000 0.925 135 Q CB 0.716 29.453 28.738 -0.003 0.000 1.195 135 Q HN 0.294 nan 8.270 nan 0.000 0.417 136 c N 2.032 120.615 118.600 -0.027 0.000 2.913 136 c HA 0.478 5.038 4.570 -0.017 0.000 0.322 136 c C 0.012 174.109 174.090 0.011 0.000 1.292 136 c CA -1.480 54.836 56.329 -0.022 0.000 1.649 136 c CB 0.820 43.297 42.510 -0.055 0.000 2.139 136 c HN 0.275 nan 8.230 nan 0.000 0.475 137 L N 2.549 123.786 121.223 0.023 0.000 2.305 137 L HA 0.697 5.070 4.340 0.055 0.000 0.284 137 L C -0.563 176.322 176.870 0.025 0.000 1.013 137 L CA -0.149 54.719 54.840 0.046 0.000 0.819 137 L CB 0.458 42.565 42.059 0.081 0.000 1.227 137 L HN 0.242 nan 8.230 nan 0.000 0.417 138 I N 4.640 125.210 120.570 -0.000 0.000 2.474 138 I HA 0.703 4.881 4.170 0.013 0.000 0.294 138 I C 0.239 176.327 176.117 -0.049 0.000 1.005 138 I CA -1.106 60.191 61.300 -0.007 0.000 1.113 138 I CB 0.868 38.867 38.000 -0.001 0.000 1.289 138 I HN 0.135 nan 8.210 nan 0.000 0.436 139 S N 5.142 120.808 115.700 -0.057 0.000 2.588 139 S HA 0.839 5.181 4.470 -0.214 0.000 0.275 139 S C 0.809 175.300 174.600 -0.182 0.000 1.130 139 S CA -0.660 57.435 58.200 -0.175 0.000 0.855 139 S CB 1.566 64.620 63.200 -0.243 0.000 1.116 139 S HN 0.212 nan 8.310 nan 0.000 0.472 140 G N -0.330 108.271 108.800 -0.333 0.000 2.316 140 G HA2 0.090 3.823 3.960 -0.379 0.000 0.296 140 G HA3 0.090 4.019 3.960 -0.051 0.000 0.296 140 G C -0.656 174.028 174.900 -0.360 0.000 1.399 140 G CA -0.232 44.695 45.100 -0.288 0.000 0.833 140 G HN 0.094 nan 8.290 nan 0.000 0.565 141 W N 1.711 122.965 121.300 -0.077 0.000 3.067 141 W HA 0.385 4.992 4.660 -0.088 0.000 0.417 141 W C 1.121 177.670 176.519 0.051 0.000 1.029 141 W CA -1.454 55.809 57.345 -0.136 0.000 1.992 141 W CB 0.016 29.186 29.460 -0.483 0.000 1.122 141 W HN 0.066 nan 8.180 nan 0.000 0.681 142 G N 1.043 110.020 108.800 0.295 0.000 2.653 142 G HA2 -0.058 4.225 3.960 0.539 0.000 0.265 142 G HA3 -0.058 4.074 3.960 0.287 0.000 0.265 142 G C 0.051 175.091 174.900 0.233 0.000 1.237 142 G CA -0.764 44.551 45.100 0.359 0.000 0.946 142 G HN -0.312 nan 8.290 nan 0.000 0.522 143 N N -0.115 118.654 118.700 0.115 0.000 2.412 143 N HA -0.116 4.218 4.740 -0.675 0.000 0.254 143 N C 1.074 176.510 175.510 -0.123 0.000 1.232 143 N CA -0.115 52.756 53.050 -0.299 0.000 0.880 143 N CB 1.083 39.374 38.487 -0.326 0.000 1.076 143 N HN 0.031 nan 8.380 nan 0.000 0.458 144 T N 2.678 117.144 114.554 -0.148 0.000 3.069 144 T HA 0.150 4.475 4.350 -0.043 0.000 0.252 144 T C 1.013 175.674 174.700 -0.064 0.000 1.053 144 T CA 0.003 62.060 62.100 -0.071 0.000 0.964 144 T CB 0.505 69.343 68.868 -0.049 0.000 1.005 144 T HN 0.003 nan 8.240 nan 0.000 0.532 145 K N 1.275 121.621 120.400 -0.091 0.000 2.259 145 K HA 0.343 4.639 4.320 -0.040 0.000 0.252 145 K C 0.926 177.502 176.600 -0.040 0.000 0.936 145 K CA -0.460 55.791 56.287 -0.059 0.000 0.810 145 K CB 1.625 34.085 32.500 -0.067 0.000 1.143 145 K HN -0.418 nan 8.250 nan 0.000 0.427 146 S N 2.303 117.993 115.700 -0.017 0.000 2.446 146 S HA 0.048 4.521 4.470 0.005 0.000 0.225 146 S C 0.583 175.184 174.600 0.002 0.000 1.016 146 S CA -0.274 57.926 58.200 0.000 0.000 0.943 146 S CB 0.272 63.477 63.200 0.008 0.000 0.786 146 S HN 0.088 nan 8.310 nan 0.000 0.508 147 S N -0.157 115.540 115.700 -0.005 0.000 2.756 147 S HA 0.218 4.691 4.470 0.005 0.000 0.303 147 S C -0.267 174.326 174.600 -0.010 0.000 1.135 147 S CA -0.169 58.030 58.200 -0.001 0.000 1.066 147 S CB 0.665 63.867 63.200 0.003 0.000 1.008 147 S HN -0.178 nan 8.310 nan 0.000 0.482 148 G N 2.139 110.932 108.800 -0.011 0.000 2.422 148 G HA2 0.260 4.217 3.960 -0.005 0.000 0.607 148 G HA3 0.260 4.208 3.960 -0.020 0.000 0.607 148 G C -1.616 173.257 174.900 -0.045 0.000 1.270 148 G CA -0.875 44.215 45.100 -0.018 0.000 0.992 148 G HN 0.879 nan 8.290 nan 0.000 0.499 149 T N 0.140 114.660 114.554 -0.056 0.000 2.928 149 T HA 0.271 4.489 4.350 -0.221 0.000 0.296 149 T C -0.795 173.818 174.700 -0.144 0.000 1.000 149 T CA 0.065 62.090 62.100 -0.124 0.000 0.989 149 T CB 0.413 69.276 68.868 -0.010 0.000 1.005 149 T HN -0.282 nan 8.240 nan 0.000 0.442 150 S N 5.629 121.149 115.700 -0.300 0.000 2.614 150 S HA 0.324 4.755 4.470 -0.065 0.000 0.259 150 S C -1.054 173.378 174.600 -0.280 0.000 1.118 150 S CA 0.132 58.226 58.200 -0.178 0.000 1.065 150 S CB 0.285 63.431 63.200 -0.090 0.000 1.121 150 S HN 0.088 nan 8.310 nan 0.000 0.458 151 Y N 5.393 125.728 120.300 0.058 0.000 2.326 151 Y HA 0.403 5.005 4.550 0.086 0.000 0.337 151 Y C -1.395 174.550 175.900 0.074 0.000 1.023 151 Y CA -2.926 55.221 58.100 0.077 0.000 1.143 151 Y CB 0.622 39.134 38.460 0.088 0.000 1.183 151 Y HN 0.248 nan 8.280 nan 0.000 0.485 152 P HA 0.279 4.770 4.420 0.118 0.000 0.278 152 P C -0.306 177.113 177.300 0.198 0.000 1.258 152 P CA -0.388 62.809 63.100 0.162 0.000 0.811 152 P CB 1.532 33.307 31.700 0.124 0.000 1.063 153 D N -0.125 120.367 120.400 0.153 0.000 2.162 153 D HA 0.016 4.718 4.640 0.103 0.000 0.205 153 D C 1.118 177.555 176.300 0.228 0.000 0.964 153 D CA 1.207 55.289 54.000 0.137 0.000 0.847 153 D CB 0.246 41.100 40.800 0.090 0.000 0.988 153 D HN 0.179 nan 8.370 nan 0.000 0.480 154 V N 0.498 120.540 119.914 0.213 0.000 2.973 154 V HA 0.278 4.605 4.120 0.344 0.000 0.314 154 V C 0.286 176.449 176.094 0.115 0.000 1.066 154 V CA -1.341 61.095 62.300 0.228 0.000 1.021 154 V CB 0.465 32.350 31.823 0.104 0.000 1.076 154 V HN -0.552 nan 8.190 nan 0.000 0.462 155 L N 4.814 125.991 121.223 -0.077 0.000 2.455 155 L HA 0.099 3.699 4.340 -1.233 0.000 0.272 155 L C 0.091 176.718 176.870 -0.405 0.000 1.174 155 L CA 0.050 54.505 54.840 -0.643 0.000 0.869 155 L CB 0.044 41.662 42.059 -0.734 0.000 1.130 155 L HN -0.082 nan 8.230 nan 0.000 0.474 156 K N 5.834 125.971 120.400 -0.440 0.000 2.156 156 K HA 0.502 4.634 4.320 -0.313 0.000 0.254 156 K C 0.520 176.871 176.600 -0.416 0.000 0.950 156 K CA -0.927 55.156 56.287 -0.341 0.000 0.849 156 K CB 0.491 32.860 32.500 -0.219 0.000 1.100 156 K HN 0.165 nan 8.250 nan 0.000 0.434 157 c N 1.105 119.359 118.600 -0.578 0.000 2.779 157 c HA 0.702 5.032 4.570 -0.399 0.000 0.314 157 c C -0.394 173.331 174.090 -0.609 0.000 1.231 157 c CA -1.144 54.795 56.329 -0.650 0.000 1.652 157 c CB 1.062 43.031 42.510 -0.900 0.000 2.198 157 c HN 0.222 nan 8.230 nan 0.000 0.483 158 L N 2.712 123.786 121.223 -0.248 0.000 2.526 158 L HA 0.354 4.745 4.340 0.085 0.000 0.263 158 L C -1.707 175.231 176.870 0.113 0.000 0.943 158 L CA 0.500 55.342 54.840 0.003 0.000 0.859 158 L CB 2.188 44.266 42.059 0.033 0.000 1.313 158 L HN 0.188 nan 8.230 nan 0.000 0.406 159 K N 5.222 125.756 120.400 0.224 0.000 2.213 159 K HA 0.845 5.243 4.320 0.130 0.000 0.270 159 K C 0.152 176.886 176.600 0.224 0.000 1.002 159 K CA -1.037 55.363 56.287 0.188 0.000 0.868 159 K CB 0.508 33.122 32.500 0.190 0.000 1.093 159 K HN 0.142 nan 8.250 nan 0.000 0.454 160 A N 5.387 128.276 122.820 0.115 0.000 2.549 160 A HA 0.327 4.674 4.320 0.044 0.000 0.297 160 A C -2.931 174.585 177.584 -0.113 0.000 1.061 160 A CA -1.352 50.693 52.037 0.012 0.000 0.690 160 A CB 1.650 20.674 19.000 0.040 0.000 1.287 160 A HN 0.464 nan 8.150 nan 0.000 0.402 161 P HA 0.417 4.978 4.420 -0.115 -0.210 0.284 161 P C 0.507 177.726 177.300 -0.135 0.000 1.258 161 P CA -0.965 62.032 63.100 -0.172 0.000 0.824 161 P CB 0.721 32.303 31.700 -0.197 0.000 1.038 162 I N 2.190 122.698 120.570 -0.103 0.000 2.529 162 I HA -0.008 4.183 4.170 0.035 0.000 0.284 162 I C 1.087 177.177 176.117 -0.045 0.000 1.082 162 I CA -0.125 61.135 61.300 -0.067 0.000 1.406 162 I CB 0.147 38.022 38.000 -0.209 0.000 1.405 162 I HN -0.052 nan 8.210 nan 0.000 0.548 163 L N 5.128 126.366 121.223 0.025 0.000 2.352 163 L HA 0.312 4.641 4.340 -0.019 0.000 0.269 163 L C 0.492 177.380 176.870 0.030 0.000 1.034 163 L CA -0.944 53.906 54.840 0.016 0.000 0.806 163 L CB 0.367 42.446 42.059 0.034 0.000 1.244 163 L HN -0.105 nan 8.230 nan 0.000 0.447 164 S N 0.100 115.810 115.700 0.016 0.000 2.579 164 S HA 0.027 4.502 4.470 0.008 0.000 0.275 164 S C 0.665 175.293 174.600 0.046 0.000 1.345 164 S CA -0.642 57.569 58.200 0.019 0.000 1.031 164 S CB 0.802 64.008 63.200 0.010 0.000 0.892 164 S HN 0.150 nan 8.310 nan 0.000 0.529 165 D N 1.275 121.703 120.400 0.046 0.000 2.149 165 D HA -0.185 4.509 4.640 0.090 0.000 0.198 165 D C 1.335 177.670 176.300 0.059 0.000 0.990 165 D CA 1.035 55.073 54.000 0.064 0.000 0.839 165 D CB 0.193 41.025 40.800 0.053 0.000 0.948 165 D HN 0.245 nan 8.370 nan 0.000 0.460 166 S N -0.769 114.956 115.700 0.041 0.000 2.359 166 S HA -0.206 4.287 4.470 0.038 0.000 0.224 166 S C 2.141 176.763 174.600 0.038 0.000 1.035 166 S CA 1.521 59.742 58.200 0.035 0.000 1.018 166 S CB -0.546 62.668 63.200 0.023 0.000 0.876 166 S HN 0.524 nan 8.310 nan 0.000 0.448 167 S N 0.653 116.374 115.700 0.035 0.000 2.383 167 S HA -0.078 4.403 4.470 0.020 0.000 0.227 167 S C 1.407 176.035 174.600 0.046 0.000 1.026 167 S CA 0.333 58.551 58.200 0.029 0.000 0.981 167 S CB -0.495 62.717 63.200 0.021 0.000 0.818 167 S HN -0.022 nan 8.310 nan 0.000 0.472 168 c N 3.142 121.789 118.600 0.077 0.000 2.429 168 c HA 0.072 4.724 4.570 0.136 0.000 0.277 168 c C 1.751 175.934 174.090 0.154 0.000 1.262 168 c CA -0.777 55.628 56.329 0.126 0.000 1.733 168 c CB -1.130 41.459 42.510 0.132 0.000 2.010 168 c HN 0.013 nan 8.230 nan 0.000 0.483 169 K N 1.065 121.534 120.400 0.116 0.000 2.148 169 K HA -0.060 4.357 4.320 0.162 0.000 0.204 169 K C 2.053 178.704 176.600 0.085 0.000 1.050 169 K CA 0.313 56.670 56.287 0.116 0.000 0.942 169 K CB 0.021 32.574 32.500 0.087 0.000 0.724 169 K HN 0.120 nan 8.250 nan 0.000 0.446 170 S N 1.171 116.899 115.700 0.046 0.000 2.406 170 S HA -0.048 4.434 4.470 0.020 0.000 0.228 170 S C 2.154 176.735 174.600 -0.031 0.000 1.020 170 S CA 0.381 58.589 58.200 0.013 0.000 0.965 170 S CB -0.154 63.047 63.200 0.003 0.000 0.798 170 S HN 0.250 nan 8.310 nan 0.000 0.488 171 A N 0.443 123.223 122.820 -0.067 0.000 1.970 171 A HA 0.047 4.222 4.320 -0.241 0.000 0.216 171 A C 0.100 177.415 177.584 -0.448 0.000 1.170 171 A CA 0.626 52.498 52.037 -0.274 0.000 0.645 171 A CB -0.093 18.706 19.000 -0.335 0.000 0.816 171 A HN 0.340 nan 8.150 nan 0.000 0.447 172 Y N -0.342 119.993 120.300 0.058 0.000 2.658 172 Y HA 0.254 4.874 4.550 0.116 0.000 0.362 172 Y C -2.519 173.444 175.900 0.105 0.000 1.017 172 Y CA -2.884 55.284 58.100 0.113 0.000 1.134 172 Y CB 0.252 38.823 38.460 0.186 0.000 1.144 172 Y HN -0.445 nan 8.280 nan 0.000 0.655 173 P HA -0.141 4.455 4.420 0.102 -0.115 0.261 173 P C 1.343 178.715 177.300 0.120 0.000 1.183 173 P CA 0.606 63.774 63.100 0.113 0.000 0.761 173 P CB 0.500 32.239 31.700 0.066 0.000 0.785 174 G N 3.261 112.122 108.800 0.102 0.000 2.166 174 G HA2 -0.328 3.671 3.960 0.065 0.000 0.260 174 G HA3 -0.328 3.667 3.960 0.058 0.000 0.260 174 G C 0.677 175.628 174.900 0.086 0.000 0.986 174 G CA 0.352 45.499 45.100 0.078 0.000 0.683 174 G HN 0.589 nan 8.290 nan 0.000 0.527 175 Q N -1.017 118.872 119.800 0.149 0.000 2.245 175 Q HA 0.347 4.723 4.340 0.059 0.000 0.236 175 Q C 0.679 176.805 176.000 0.209 0.000 0.842 175 Q CA -0.122 55.773 55.803 0.153 0.000 0.945 175 Q CB 1.053 29.934 28.738 0.238 0.000 1.122 175 Q HN 0.506 nan 8.270 nan 0.000 0.506 176 I N 2.380 123.073 120.570 0.205 0.000 2.315 176 I HA 0.257 4.567 4.170 0.234 0.000 0.291 176 I C 0.721 176.913 176.117 0.125 0.000 1.006 176 I CA -1.031 60.381 61.300 0.186 0.000 1.265 176 I CB -0.733 37.367 38.000 0.168 0.000 1.387 176 I HN -0.438 nan 8.210 nan 0.000 0.475 177 T N 3.050 117.675 114.554 0.119 0.000 2.910 177 T HA 0.280 4.669 4.350 0.066 0.000 0.279 177 T C 0.672 175.422 174.700 0.083 0.000 0.989 177 T CA -1.021 61.128 62.100 0.082 0.000 0.968 177 T CB 1.234 70.141 68.868 0.066 0.000 1.135 177 T HN -0.304 nan 8.240 nan 0.000 0.562 178 S N 0.169 115.903 115.700 0.056 0.000 2.507 178 S HA 0.018 4.524 4.470 0.059 0.000 0.235 178 S C 1.156 175.792 174.600 0.060 0.000 0.988 178 S CA -0.016 58.212 58.200 0.048 0.000 0.944 178 S CB -0.475 62.734 63.200 0.014 0.000 0.762 178 S HN -0.014 nan 8.310 nan 0.000 0.526 179 N N 1.090 119.839 118.700 0.082 0.000 2.251 179 N HA 0.256 5.056 4.740 0.100 0.000 0.217 179 N C -0.912 174.715 175.510 0.196 0.000 1.124 179 N CA 0.001 53.130 53.050 0.132 0.000 0.843 179 N CB 0.247 38.829 38.487 0.158 0.000 1.024 179 N HN 0.201 nan 8.380 nan 0.000 0.501 180 M N -0.254 119.449 119.600 0.172 0.000 2.619 180 M HA 0.491 5.027 4.480 0.093 0.000 0.297 180 M C -0.952 175.473 176.300 0.208 0.000 1.229 180 M CA -0.826 54.554 55.300 0.134 0.000 0.860 180 M CB 2.004 34.666 32.600 0.102 0.000 1.741 180 M HN -0.737 nan 8.290 nan 0.000 0.462 181 F N -0.216 119.779 119.950 0.075 0.000 2.631 181 F HA 0.563 5.118 4.527 0.047 0.000 0.308 181 F C -1.300 174.551 175.800 0.084 0.000 1.097 181 F CA -1.049 56.990 58.000 0.065 0.000 0.952 181 F CB 0.158 39.193 39.000 0.058 0.000 1.307 181 F HN -0.187 nan 8.300 nan 0.000 0.450 182 c N 2.033 120.804 118.600 0.285 0.000 2.365 182 c HA 0.800 5.416 4.570 0.077 0.000 0.349 182 c C 0.478 174.772 174.090 0.340 0.000 1.191 182 c CA -1.502 54.944 56.329 0.195 0.000 2.114 182 c CB -0.105 42.486 42.510 0.136 0.000 2.367 182 c HN 0.140 nan 8.230 nan 0.000 0.530 183 A N 2.411 125.402 122.820 0.285 0.000 2.547 183 A HA 0.334 4.710 4.320 0.094 0.000 0.279 183 A C -1.206 176.441 177.584 0.105 0.000 1.088 183 A CA -0.249 51.881 52.037 0.155 0.000 0.796 183 A CB 0.728 19.750 19.000 0.036 0.000 1.308 183 A HN 0.111 nan 8.150 nan 0.000 0.415 184 Y N 2.510 122.843 120.300 0.055 0.000 2.313 184 Y HA 0.244 4.815 4.550 0.035 0.000 0.332 184 Y C 1.970 177.887 175.900 0.029 0.000 1.071 184 Y CA -1.097 57.026 58.100 0.038 0.000 1.169 184 Y CB 0.800 39.279 38.460 0.032 0.000 1.192 184 Y HN 0.038 nan 8.280 nan 0.000 0.487 185 L N 3.195 124.503 121.223 0.141 0.000 2.275 185 L HA -0.260 4.117 4.340 0.062 0.000 0.215 185 L C 1.757 178.675 176.870 0.079 0.000 1.119 185 L CA 0.553 55.441 54.840 0.080 0.000 0.790 185 L CB 0.007 42.093 42.059 0.044 0.000 0.919 185 L HN 0.178 nan 8.230 nan 0.000 0.443 186 E N 0.336 120.600 120.200 0.106 0.000 2.482 186 E HA -0.057 4.320 4.350 0.045 0.000 0.196 186 E C 1.048 177.680 176.600 0.054 0.000 1.047 186 E CA -0.359 56.080 56.400 0.065 0.000 0.869 186 E CB -0.154 29.579 29.700 0.054 0.000 0.836 186 E HN 0.398 nan 8.360 nan 0.000 0.520 187 G N 1.795 110.646 108.800 0.085 0.000 3.396 187 G HA2 -0.243 3.772 3.960 0.091 0.000 0.682 187 G HA3 -0.243 3.745 3.960 0.045 0.000 0.682 187 G C -1.150 173.770 174.900 0.034 0.000 0.924 187 G CA -0.565 44.575 45.100 0.067 0.000 0.770 187 G HN -0.079 nan 8.290 nan 0.000 0.484 188 K N 0.420 120.835 120.400 0.025 0.000 7.076 188 K HA -0.478 3.863 4.320 0.035 0.000 0.747 188 K C -0.455 176.238 176.600 0.155 0.000 2.505 188 K CA -0.149 56.174 56.287 0.059 0.000 1.814 188 K CB 0.075 32.560 32.500 -0.024 0.000 2.142 188 K HN 0.306 nan 8.250 nan 0.000 0.274 189 D N -0.342 120.132 120.400 0.124 0.000 2.764 189 D HA 0.122 4.875 4.640 0.189 0.000 0.293 189 D C -0.676 175.694 176.300 0.117 0.000 1.287 189 D CA -0.395 53.689 54.000 0.141 0.000 0.768 189 D CB 1.993 42.859 40.800 0.110 0.000 1.288 189 D HN 0.002 nan 8.370 nan 0.000 0.426 190 S N 0.824 116.606 115.700 0.137 0.000 2.646 190 S HA 0.391 4.922 4.470 0.102 0.000 0.276 190 S C 0.262 174.910 174.600 0.080 0.000 1.222 190 S CA -1.148 57.123 58.200 0.119 0.000 1.014 190 S CB 0.271 63.574 63.200 0.172 0.000 0.991 190 S HN 0.028 nan 8.310 nan 0.000 0.533 191 c N 0.356 119.011 118.600 0.092 0.000 3.335 191 c HA 0.311 4.929 4.570 0.079 0.000 0.356 191 c C -0.193 173.987 174.090 0.150 0.000 1.570 191 c CA -0.207 56.179 56.329 0.095 0.000 1.271 191 c CB 0.910 43.461 42.510 0.067 0.000 1.873 191 c HN 0.069 nan 8.230 nan 0.000 0.439 192 Q N 1.202 121.106 119.800 0.173 0.000 2.269 192 Q HA -0.169 4.300 4.340 0.215 0.000 0.300 192 Q C 1.446 177.658 176.000 0.354 0.000 1.070 192 Q CA 0.260 56.210 55.803 0.245 0.000 0.957 192 Q CB -0.031 28.862 28.738 0.258 0.000 1.131 192 Q HN 0.231 nan 8.270 nan 0.000 0.377 193 G N 3.467 112.458 108.800 0.318 0.000 2.218 193 G HA2 -0.157 3.978 3.960 0.292 0.000 0.216 193 G HA3 -0.157 4.099 3.960 0.493 0.000 0.216 193 G C 0.203 175.338 174.900 0.392 0.000 0.994 193 G CA -0.135 45.194 45.100 0.382 0.000 0.637 193 G HN 0.337 nan 8.290 nan 0.000 0.505 194 D N 0.981 121.546 120.400 0.275 0.000 2.366 194 D HA 0.061 4.852 4.640 0.252 0.000 0.205 194 D C 0.758 177.162 176.300 0.175 0.000 1.022 194 D CA -0.351 53.780 54.000 0.219 0.000 0.868 194 D CB 0.384 41.282 40.800 0.163 0.000 0.953 194 D HN -0.031 nan 8.370 nan 0.000 0.514 195 S N -0.220 115.584 115.700 0.173 0.000 2.561 195 S HA -0.191 4.375 4.470 0.161 0.000 0.294 195 S C 1.965 176.590 174.600 0.043 0.000 1.294 195 S CA 0.093 58.382 58.200 0.149 0.000 1.055 195 S CB 0.470 63.838 63.200 0.281 0.000 0.819 195 S HN -0.089 nan 8.310 nan 0.000 0.503 196 G N 2.953 111.765 108.800 0.020 0.000 2.253 196 G HA2 -0.177 3.763 3.960 -0.034 0.000 0.251 196 G HA3 -0.177 3.743 3.960 -0.066 0.000 0.251 196 G C 0.503 175.437 174.900 0.057 0.000 0.998 196 G CA -0.265 44.827 45.100 -0.013 0.000 0.621 196 G HN 0.358 nan 8.290 nan 0.000 0.524 197 G N 1.373 110.232 108.800 0.097 0.000 2.634 197 G HA2 0.220 4.253 3.960 0.120 0.000 0.255 197 G HA3 0.220 4.251 3.960 0.118 0.000 0.255 197 G C -2.701 172.281 174.900 0.137 0.000 1.205 197 G CA -1.193 43.979 45.100 0.120 0.000 0.884 197 G HN -0.144 nan 8.290 nan 0.000 0.549 198 P HA 0.273 4.896 4.420 0.132 -0.124 0.281 198 P C -0.002 177.364 177.300 0.110 0.000 1.249 198 P CA -0.823 62.368 63.100 0.152 0.000 0.810 198 P CB 1.215 33.071 31.700 0.260 0.000 1.008 199 V N 3.814 123.772 119.914 0.074 0.000 2.398 199 V HA 0.408 4.522 4.120 -0.011 0.000 0.282 199 V C 0.052 176.157 176.094 0.018 0.000 1.014 199 V CA -0.327 61.979 62.300 0.011 0.000 0.838 199 V CB 0.781 32.578 31.823 -0.044 0.000 1.018 199 V HN 0.048 nan 8.190 nan 0.000 0.432 200 V N 7.168 127.086 119.914 0.006 0.000 2.398 200 V HA 0.543 4.624 4.120 -0.066 0.000 0.286 200 V C 0.186 176.263 176.094 -0.029 0.000 1.026 200 V CA -0.928 61.349 62.300 -0.038 0.000 0.868 200 V CB 0.841 32.625 31.823 -0.065 0.000 0.982 200 V HN 0.224 nan 8.190 nan 0.000 0.443 201 c N 3.998 122.568 118.600 -0.051 0.000 2.397 201 c HA 0.376 4.925 4.570 -0.034 0.000 0.325 201 c C 0.558 174.619 174.090 -0.048 0.000 1.201 201 c CA -1.553 54.745 56.329 -0.051 0.000 1.377 201 c CB -1.052 41.410 42.510 -0.081 0.000 2.038 201 c HN 0.058 nan 8.230 nan 0.000 0.457 202 S N 2.494 118.175 115.700 -0.032 0.000 3.631 202 S HA -0.145 4.316 4.470 -0.016 0.000 0.366 202 S C 1.419 176.000 174.600 -0.032 0.000 0.993 202 S CA 0.049 58.233 58.200 -0.027 0.000 1.167 202 S CB -0.037 63.144 63.200 -0.032 0.000 0.909 202 S HN 0.497 nan 8.310 nan 0.000 0.478 203 G N 0.135 108.915 108.800 -0.034 0.000 2.155 203 G HA2 -0.232 3.697 3.960 -0.052 0.000 0.257 203 G HA3 -0.232 3.708 3.960 -0.032 0.000 0.257 203 G C -0.956 173.891 174.900 -0.087 0.000 0.983 203 G CA -0.108 44.962 45.100 -0.051 0.000 0.676 203 G HN 0.423 nan 8.290 nan 0.000 0.528 210 Q N 2.938 122.757 119.800 0.032 0.000 2.392 210 Q HA 0.249 4.624 4.340 0.059 0.000 0.219 210 Q C 0.984 177.144 176.000 0.267 0.000 0.895 210 Q CA -0.094 55.752 55.803 0.070 0.000 0.929 210 Q CB 1.089 29.793 28.738 -0.058 0.000 1.077 210 Q HN 0.224 nan 8.270 nan 0.000 0.532 211 G N -0.624 108.348 108.800 0.286 0.000 2.695 211 G HA2 0.587 4.793 3.960 0.410 0.000 0.290 211 G HA3 0.587 4.822 3.960 0.458 0.000 0.290 211 G C -1.804 173.219 174.900 0.205 0.000 1.410 211 G CA -0.167 45.148 45.100 0.357 0.000 0.844 211 G HN -0.529 nan 8.290 nan 0.000 0.478 212 I N 0.574 121.261 120.570 0.194 0.000 2.498 212 I HA 0.462 4.729 4.170 0.162 0.000 0.290 212 I C 0.303 176.555 176.117 0.224 0.000 1.032 212 I CA -0.719 60.682 61.300 0.168 0.000 1.073 212 I CB 2.757 40.816 38.000 0.098 0.000 1.251 212 I HN -0.056 nan 8.210 nan 0.000 0.426 213 V N 5.272 125.335 119.914 0.248 0.000 2.493 213 V HA -0.045 4.143 4.120 0.114 0.000 0.292 213 V C 1.068 177.194 176.094 0.054 0.000 1.016 213 V CA 0.836 63.231 62.300 0.159 0.000 1.097 213 V CB -0.117 31.815 31.823 0.182 0.000 0.947 213 V HN 0.060 nan 8.190 nan 0.000 0.479 214 S N 6.551 122.184 115.700 -0.111 0.000 3.393 214 S HA 0.242 4.945 4.470 0.388 0.000 0.209 214 S C -0.093 174.587 174.600 0.133 0.000 0.897 214 S CA -0.393 57.882 58.200 0.125 0.000 0.825 214 S CB 0.514 63.789 63.200 0.124 0.000 0.898 214 S HN 0.191 nan 8.310 nan 0.000 0.615 215 W N -0.456 120.679 121.300 -0.275 0.000 2.940 215 W HA 0.214 4.754 4.660 -0.201 0.000 0.394 215 W C -1.135 175.207 176.519 -0.295 0.000 1.155 215 W CA -0.727 56.464 57.345 -0.258 0.000 1.165 215 W CB 0.235 29.544 29.460 -0.252 0.000 1.492 215 W HN -0.308 nan 8.180 nan 0.000 0.593 216 G N -0.318 108.515 108.800 0.054 0.000 2.328 216 G HA2 -0.092 3.496 3.960 -0.619 0.000 0.295 216 G HA3 -0.092 3.770 3.960 -0.163 0.000 0.295 216 G C -1.586 173.456 174.900 0.238 0.000 1.413 216 G CA -0.456 44.570 45.100 -0.122 0.000 0.817 216 G HN -0.125 nan 8.290 nan 0.000 0.546 220 c N 1.655 120.292 118.600 0.062 0.000 3.359 220 c HA 0.524 5.128 4.570 0.057 0.000 0.194 220 c C -1.067 173.054 174.090 0.051 0.000 1.659 220 c CA -0.755 55.607 56.329 0.055 0.000 1.338 220 c CB -0.918 41.620 42.510 0.047 0.000 2.109 220 c HN -0.128 nan 8.230 nan 0.000 0.518 221 Q N 0.017 119.847 119.800 0.050 0.000 2.896 221 Q HA 0.060 4.417 4.340 0.030 0.000 0.241 221 Q C -0.679 175.340 176.000 0.031 0.000 0.999 221 Q CA -0.032 55.793 55.803 0.036 0.000 0.912 221 Q CB 1.018 29.777 28.738 0.035 0.000 2.012 221 Q HN -0.221 nan 8.270 nan 0.000 0.489 222 K N 3.677 124.089 120.400 0.020 0.000 2.436 222 K HA -0.096 4.242 4.320 0.030 0.000 0.275 222 K C 0.599 177.196 176.600 -0.005 0.000 0.999 222 K CA 0.181 56.477 56.287 0.016 0.000 0.980 222 K CB 0.291 32.797 32.500 0.010 0.000 0.919 222 K HN 0.255 nan 8.250 nan 0.000 0.484 223 N N 0.944 119.639 118.700 -0.008 0.000 2.778 223 N HA -0.206 4.513 4.740 -0.034 0.000 0.249 223 N C -0.813 174.630 175.510 -0.111 0.000 1.069 223 N CA 0.971 53.992 53.050 -0.048 0.000 0.831 223 N CB -0.293 38.160 38.487 -0.057 0.000 1.142 223 N HN 0.407 nan 8.380 nan 0.000 0.573 224 K N 0.842 121.201 120.400 -0.068 0.000 2.842 224 K HA 0.447 4.583 4.320 -0.308 0.000 0.176 224 K C -2.713 173.925 176.600 0.064 0.000 1.080 224 K CA -1.798 54.435 56.287 -0.091 0.000 0.954 224 K CB 0.617 33.095 32.500 -0.036 0.000 1.203 224 K HN -0.129 nan 8.250 nan 0.000 0.611 225 P HA 0.009 4.495 4.420 0.110 0.000 0.274 225 P C 0.658 178.011 177.300 0.088 0.000 1.246 225 P CA -0.899 62.269 63.100 0.112 0.000 0.795 225 P CB 0.901 32.662 31.700 0.102 0.000 1.006 226 G N 0.421 109.240 108.800 0.030 0.000 2.544 226 G HA2 0.074 3.844 3.960 -0.318 0.000 0.242 226 G HA3 0.074 3.904 3.960 -0.217 0.000 0.242 226 G C -0.424 174.182 174.900 -0.491 0.000 1.247 226 G CA -0.469 44.486 45.100 -0.242 0.000 0.840 226 G HN -0.099 nan 8.290 nan 0.000 0.578 227 V N 1.781 121.076 119.914 -1.033 0.000 2.513 227 V HA 0.342 4.059 4.120 -0.672 0.000 0.299 227 V C -0.039 175.320 176.094 -1.226 0.000 1.035 227 V CA -1.354 60.281 62.300 -1.108 0.000 0.889 227 V CB 0.749 31.507 31.823 -1.775 0.000 0.988 227 V HN -0.024 nan 8.190 nan 0.000 0.440 228 Y N 2.845 122.734 120.300 -0.685 0.000 2.536 228 Y HA 0.460 4.786 4.550 -0.375 0.000 0.347 228 Y C 1.129 176.722 175.900 -0.513 0.000 1.000 228 Y CA -1.212 56.496 58.100 -0.653 0.000 1.051 228 Y CB 1.417 39.238 38.460 -1.065 0.000 1.259 228 Y HN -0.061 nan 8.280 nan 0.000 0.468 229 T N 4.355 118.870 114.554 -0.064 0.000 2.851 229 T HA 0.166 4.574 4.350 0.097 0.000 0.298 229 T C 0.768 175.600 174.700 0.220 0.000 0.977 229 T CA -0.386 61.761 62.100 0.079 0.000 1.126 229 T CB 0.722 69.633 68.868 0.072 0.000 0.916 229 T HN 0.210 nan 8.240 nan 0.000 0.529 230 K N 7.694 128.312 120.400 0.363 0.000 2.171 230 K HA 0.129 4.887 4.320 0.729 0.000 0.274 230 K C 1.701 178.556 176.600 0.424 0.000 1.110 230 K CA -0.459 56.125 56.287 0.494 0.000 0.952 230 K CB -0.040 32.703 32.500 0.405 0.000 1.309 230 K HN 0.172 nan 8.250 nan 0.000 0.414 231 V N 4.555 124.700 119.914 0.384 0.000 2.380 231 V HA -0.371 4.026 4.120 0.461 0.000 0.251 231 V C 1.811 178.071 176.094 0.277 0.000 1.063 231 V CA 1.106 63.615 62.300 0.349 0.000 1.055 231 V CB -0.109 31.852 31.823 0.231 0.000 0.657 231 V HN 0.402 nan 8.190 nan 0.000 0.455 232 c N 1.108 119.805 118.600 0.162 0.000 2.409 232 c HA -0.133 4.485 4.570 0.079 0.000 0.284 232 c C 1.186 175.295 174.090 0.031 0.000 1.354 232 c CA -0.319 56.055 56.329 0.076 0.000 1.787 232 c CB -1.309 41.213 42.510 0.021 0.000 1.900 232 c HN 0.086 nan 8.230 nan 0.000 0.520 233 N N -0.204 118.477 118.700 -0.032 0.000 2.467 233 N HA 0.008 4.648 4.740 -0.167 0.000 0.184 233 N C 0.385 175.653 175.510 -0.402 0.000 1.106 233 N CA 0.255 53.144 53.050 -0.268 0.000 0.892 233 N CB -0.261 37.947 38.487 -0.466 0.000 0.969 233 N HN 0.572 nan 8.380 nan 0.000 0.454 234 Y N -0.971 119.400 120.300 0.119 0.000 2.557 234 Y HA 0.261 4.947 4.550 0.227 0.000 0.247 234 Y C 1.552 177.599 175.900 0.245 0.000 1.164 234 Y CA -0.669 57.559 58.100 0.215 0.000 1.218 234 Y CB 0.132 38.741 38.460 0.248 0.000 1.210 234 Y HN -0.239 nan 8.280 nan 0.000 0.529 235 V N 0.260 120.319 119.914 0.241 0.000 2.282 235 V HA -0.384 3.836 4.120 0.167 0.000 0.249 235 V C 2.355 178.527 176.094 0.129 0.000 1.057 235 V CA 2.461 64.857 62.300 0.159 0.000 1.032 235 V CB -0.200 31.675 31.823 0.086 0.000 0.645 235 V HN 0.299 nan 8.190 nan 0.000 0.447 236 S N -0.268 115.510 115.700 0.131 0.000 2.368 236 S HA -0.248 4.249 4.470 0.044 0.000 0.224 236 S C 1.712 176.390 174.600 0.129 0.000 1.029 236 S CA 0.964 59.222 58.200 0.097 0.000 0.988 236 S CB -0.907 62.343 63.200 0.085 0.000 0.838 236 S HN 0.579 nan 8.310 nan 0.000 0.462 237 W N 2.078 123.418 121.300 0.065 0.000 2.358 237 W HA -0.184 4.495 4.660 0.032 0.000 0.303 237 W C 1.578 178.108 176.519 0.017 0.000 1.208 237 W CA 0.476 57.863 57.345 0.071 0.000 1.274 237 W CB -0.131 29.446 29.460 0.196 0.000 1.138 237 W HN 0.027 nan 8.180 nan 0.000 0.515 238 I N 0.871 121.447 120.570 0.010 0.000 2.142 238 I HA -0.357 3.427 4.170 -0.644 0.000 0.240 238 I C 2.467 178.357 176.117 -0.378 0.000 1.078 238 I CA 1.831 62.964 61.300 -0.279 0.000 1.343 238 I CB -0.667 37.330 38.000 -0.006 0.000 1.046 238 I HN -0.074 nan 8.210 nan 0.000 0.405 239 K N 0.093 120.367 120.400 -0.210 0.000 2.026 239 K HA -0.267 3.904 4.320 -0.249 0.000 0.208 239 K C 2.198 178.637 176.600 -0.267 0.000 1.048 239 K CA 1.576 57.734 56.287 -0.215 0.000 0.929 239 K CB -0.217 32.217 32.500 -0.111 0.000 0.713 239 K HN 0.153 nan 8.250 nan 0.000 0.439 240 Q N 0.736 120.390 119.800 -0.243 0.000 2.079 240 Q HA -0.088 4.146 4.340 -0.177 0.000 0.200 240 Q C 1.363 177.160 176.000 -0.339 0.000 0.974 240 Q CA 1.858 57.525 55.803 -0.228 0.000 0.840 240 Q CB -0.133 28.520 28.738 -0.143 0.000 0.898 240 Q HN 0.244 nan 8.270 nan 0.000 0.430 241 T N 0.144 114.369 114.554 -0.549 0.000 2.746 241 T HA -0.136 3.947 4.350 -0.445 0.000 0.267 241 T C 1.513 175.824 174.700 -0.648 0.000 1.039 241 T CA 1.118 62.836 62.100 -0.637 0.000 1.142 241 T CB -0.030 68.198 68.868 -1.067 0.000 0.866 241 T HN 0.093 nan 8.240 nan 0.000 0.444 242 I N 1.007 121.057 120.570 -0.866 0.000 2.286 242 I HA -0.224 2.662 4.170 -2.140 0.000 0.248 242 I C 2.214 177.983 176.117 -0.579 0.000 1.115 242 I CA 0.819 61.375 61.300 -1.241 0.000 1.392 242 I CB -0.269 36.993 38.000 -1.230 0.000 1.065 242 I HN 0.056 nan 8.210 nan 0.000 0.418 243 A N 0.031 122.632 122.820 -0.365 0.000 2.119 243 A HA -0.081 4.163 4.320 -0.128 0.000 0.216 243 A C 2.024 179.548 177.584 -0.101 0.000 1.152 243 A CA 1.383 53.315 52.037 -0.175 0.000 0.708 243 A CB -0.368 18.545 19.000 -0.145 0.000 0.805 243 A HN 0.483 nan 8.150 nan 0.000 0.460 244 S N -0.680 114.945 115.700 -0.124 0.000 2.574 244 S HA 0.325 4.777 4.470 -0.031 0.000 0.242 244 S C 0.129 174.728 174.600 -0.001 0.000 0.982 244 S CA -0.750 57.416 58.200 -0.057 0.000 0.977 244 S CB -0.159 62.998 63.200 -0.071 0.000 0.814 244 S HN 0.440 nan 8.310 nan 0.000 0.464 245 N N 0.000 118.738 118.700 0.063 0.000 1.763 245 N HA 0.000 4.815 4.740 0.125 0.000 0.220 245 N CA 0.000 53.165 53.050 0.191 0.000 0.885 245 N CB 0.000 38.672 38.487 0.308 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667