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 1v7u_1_B DATA FIRST_RESID 17 DATA SEQUENCE GCRHVAIIMD GNGRWAKKQG KIRAFGHKAG AKSVRRAVSF AANNGIEALT DATA SEQUENCE LYAFSSEXXX XPAQEVSALM ELFVWALDSE VKSLHRHNVR LRIIGDTSRF DATA SEQUENCE NSRLQERIRK SEALTAGNTG LTLNIAANYG GRWDIVQGVR QLAEKVQQGN DATA SEQUENCE LQPDQIDEEM LNQHVCMHEL APVDLVIRTG GEHRISNFLL WQIAYAELYF DATA SEQUENCE TDVLWPDFDE QDFEGALNAF ANRE 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 17 G C 0.000 174.999 174.900 0.165 0.000 0.946 17 G CA 0.000 45.198 45.100 0.163 0.000 0.502 18 C N 3.597 122.924 119.300 0.045 0.000 2.540 18 C HA 0.459 4.919 4.460 0.000 0.000 0.377 18 C C 1.816 176.731 174.990 -0.125 0.000 1.274 18 C CA -0.307 58.542 59.018 -0.282 0.000 1.718 18 C CB -0.624 26.841 27.740 -0.458 0.000 2.391 18 C HN 0.852 nan 8.230 nan 0.000 0.565 19 R N 1.851 122.301 120.500 -0.083 0.000 2.123 19 R HA 0.118 4.458 4.340 0.000 0.000 0.209 19 R C 0.535 176.857 176.300 0.036 0.000 1.078 19 R CA 0.456 56.548 56.100 -0.014 0.000 1.028 19 R CB 0.083 30.395 30.300 0.020 0.000 0.939 19 R HN 0.822 nan 8.270 nan 0.000 0.463 20 H N 0.676 119.693 119.070 -0.088 0.000 2.727 20 H HA 0.368 4.924 4.556 -0.000 0.000 0.330 20 H C -1.436 173.855 175.328 -0.062 0.000 0.986 20 H CA -0.804 55.213 56.048 -0.052 0.000 1.251 20 H CB 1.315 31.057 29.762 -0.034 0.000 1.493 20 H HN -0.181 nan 8.280 nan 0.000 0.515 21 V N 3.961 124.052 119.914 0.295 0.000 2.483 21 V HA 0.628 4.748 4.120 0.000 0.000 0.295 21 V C -0.122 176.096 176.094 0.207 0.000 1.035 21 V CA -0.511 61.898 62.300 0.182 0.000 0.896 21 V CB 1.293 33.273 31.823 0.262 0.000 0.986 21 V HN 0.878 nan 8.190 nan 0.000 0.447 22 A N 6.203 129.065 122.820 0.070 0.000 2.343 22 A HA 0.886 5.206 4.320 0.000 0.000 0.316 22 A C -0.868 176.761 177.584 0.075 0.000 1.104 22 A CA -0.524 51.580 52.037 0.112 0.000 0.768 22 A CB 0.900 19.931 19.000 0.053 0.000 1.213 22 A HN 0.729 nan 8.150 nan 0.000 0.456 23 I N 3.141 123.718 120.570 0.011 0.000 2.436 23 I HA 0.347 4.517 4.170 0.000 0.000 0.289 23 I C -0.715 175.191 176.117 -0.352 0.000 1.010 23 I CA -0.388 60.790 61.300 -0.204 0.000 1.098 23 I CB 1.846 39.611 38.000 -0.392 0.000 1.266 23 I HN 0.511 nan 8.210 nan 0.000 0.434 24 I N 6.584 126.965 120.570 -0.314 0.000 2.291 24 I HA 0.245 4.415 4.170 0.000 0.000 0.290 24 I C 0.308 176.196 176.117 -0.382 0.000 1.050 24 I CA -0.256 60.840 61.300 -0.341 0.000 1.245 24 I CB 0.910 38.840 38.000 -0.117 0.000 1.405 24 I HN 0.496 nan 8.210 nan 0.000 0.478 25 M N 4.884 124.129 119.600 -0.593 0.000 3.690 25 M HA 0.155 4.635 4.480 0.000 0.000 0.209 25 M C -0.258 175.843 176.300 -0.332 0.000 1.403 25 M CA -0.058 54.757 55.300 -0.809 0.000 1.621 25 M CB -0.621 31.012 32.600 -1.612 0.000 1.056 25 M HN 0.408 nan 8.290 nan 0.000 0.593 26 D N 0.200 120.537 120.400 -0.105 0.000 2.283 26 D HA 0.509 5.149 4.640 0.000 0.000 0.248 26 D C 1.029 177.399 176.300 0.117 0.000 1.072 26 D CA 0.870 54.873 54.000 0.005 0.000 0.929 26 D CB 1.403 42.217 40.800 0.022 0.000 1.182 26 D HN 0.633 nan 8.370 nan 0.000 0.433 27 G N 2.538 111.406 108.800 0.113 0.000 2.192 27 G HA2 -0.235 3.725 3.960 0.000 0.000 0.193 27 G HA3 -0.235 3.725 3.960 0.000 0.000 0.193 27 G C 1.099 176.100 174.900 0.168 0.000 0.999 27 G CA 0.174 45.366 45.100 0.153 0.000 0.659 27 G HN 0.474 nan 8.290 nan 0.000 0.503 28 N N 1.168 119.941 118.700 0.121 0.000 2.058 28 N HA -0.059 4.681 4.740 0.000 0.000 0.191 28 N C 2.403 177.939 175.510 0.043 0.000 1.037 28 N CA 2.022 55.102 53.050 0.050 0.000 0.848 28 N CB -0.866 37.598 38.487 -0.037 0.000 1.021 28 N HN 0.529 nan 8.380 nan 0.000 0.422 29 G N 1.574 110.361 108.800 -0.022 0.000 2.446 29 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 29 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 29 G C 1.630 176.576 174.900 0.077 0.000 1.168 29 G CA 0.588 45.685 45.100 -0.004 0.000 0.771 29 G HN 0.311 nan 8.290 nan 0.000 0.551 30 R N -1.179 119.380 120.500 0.099 0.000 2.096 30 R HA -0.107 4.233 4.340 0.000 0.000 0.235 30 R C 2.289 178.679 176.300 0.150 0.000 1.127 30 R CA 1.253 57.413 56.100 0.099 0.000 0.968 30 R CB -0.423 29.933 30.300 0.093 0.000 0.861 30 R HN 0.568 nan 8.270 nan 0.000 0.440 31 W N 1.520 122.828 121.300 0.013 0.000 2.363 31 W HA -0.154 4.506 4.660 -0.000 0.000 0.296 31 W C 2.256 178.800 176.519 0.042 0.000 1.212 31 W CA 1.708 59.068 57.345 0.026 0.000 1.260 31 W CB -0.113 29.361 29.460 0.023 0.000 1.131 31 W HN 0.102 nan 8.180 nan 0.000 0.530 32 A N 0.720 123.754 122.820 0.356 0.000 1.835 32 A HA -0.239 4.081 4.320 0.000 0.000 0.215 32 A C 1.899 179.493 177.584 0.016 0.000 1.199 32 A CA 2.283 54.461 52.037 0.235 0.000 0.615 32 A CB -1.231 17.898 19.000 0.215 0.000 0.838 32 A HN 0.229 nan 8.150 nan 0.000 0.444 33 K N 0.273 120.682 120.400 0.014 0.000 2.052 33 K HA -0.243 4.077 4.320 0.000 0.000 0.215 33 K C 2.052 178.603 176.600 -0.081 0.000 1.053 33 K CA 2.462 58.731 56.287 -0.029 0.000 0.934 33 K CB -0.361 32.133 32.500 -0.010 0.000 0.717 33 K HN 0.441 nan 8.250 nan 0.000 0.450 34 K N -0.421 119.918 120.400 -0.103 0.000 2.113 34 K HA -0.182 4.138 4.320 0.000 0.000 0.208 34 K C 1.756 178.206 176.600 -0.252 0.000 1.047 34 K CA 1.666 57.855 56.287 -0.164 0.000 0.928 34 K CB 0.045 32.440 32.500 -0.176 0.000 0.716 34 K HN 0.268 nan 8.250 nan 0.000 0.446 35 Q N -1.083 118.506 119.800 -0.351 0.000 2.425 35 Q HA 0.055 4.395 4.340 0.000 0.000 0.204 35 Q C 0.807 176.671 176.000 -0.228 0.000 0.933 35 Q CA 0.942 56.521 55.803 -0.373 0.000 0.939 35 Q CB 1.040 29.447 28.738 -0.552 0.000 1.044 35 Q HN 0.579 nan 8.270 nan 0.000 0.513 36 G N 1.679 110.375 108.800 -0.174 0.000 2.171 36 G HA2 -0.192 3.768 3.960 0.000 0.000 0.238 36 G HA3 -0.192 3.768 3.960 0.000 0.000 0.238 36 G C -0.096 174.707 174.900 -0.161 0.000 1.039 36 G CA 0.153 45.168 45.100 -0.142 0.000 0.759 36 G HN 0.080 nan 8.290 nan 0.000 0.501 37 K N -0.253 120.058 120.400 -0.147 0.000 2.378 37 K HA 0.704 5.024 4.320 0.000 0.000 0.244 37 K C 1.020 177.587 176.600 -0.054 0.000 1.039 37 K CA -1.083 55.097 56.287 -0.178 0.000 0.863 37 K CB 1.474 33.763 32.500 -0.353 0.000 1.326 37 K HN 0.578 nan 8.250 nan 0.000 0.460 38 I N -1.555 118.990 120.570 -0.043 0.000 2.720 38 I HA 0.223 4.393 4.170 0.000 0.000 0.287 38 I C 1.617 177.788 176.117 0.089 0.000 1.090 38 I CA -0.511 60.800 61.300 0.017 0.000 1.384 38 I CB 0.625 38.633 38.000 0.012 0.000 1.420 38 I HN 0.601 nan 8.210 nan 0.000 0.575 39 R N 4.225 124.758 120.500 0.055 0.000 2.154 39 R HA -0.216 4.124 4.340 0.000 0.000 0.248 39 R C 1.925 178.239 176.300 0.023 0.000 1.155 39 R CA 2.235 58.344 56.100 0.015 0.000 0.979 39 R CB -0.556 29.749 30.300 0.008 0.000 0.869 39 R HN 0.921 nan 8.270 nan 0.000 0.452 40 A N -0.562 122.332 122.820 0.123 0.000 2.070 40 A HA -0.116 4.204 4.320 0.000 0.000 0.220 40 A C 1.942 179.654 177.584 0.213 0.000 1.159 40 A CA 1.094 53.237 52.037 0.176 0.000 0.656 40 A CB -0.681 18.397 19.000 0.131 0.000 0.800 40 A HN 0.540 nan 8.150 nan 0.000 0.453 41 F N 0.707 120.691 119.950 0.057 0.000 2.234 41 F HA 0.129 4.656 4.527 -0.000 0.000 0.296 41 F C 2.267 178.153 175.800 0.144 0.000 1.089 41 F CA 1.116 59.178 58.000 0.104 0.000 1.343 41 F CB -0.522 38.552 39.000 0.123 0.000 1.040 41 F HN 0.213 nan 8.300 nan 0.000 0.498 42 G N -0.980 107.973 108.800 0.256 0.000 2.422 42 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 42 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 42 G C 1.513 176.337 174.900 -0.126 0.000 1.140 42 G CA 0.859 46.032 45.100 0.122 0.000 0.775 42 G HN 0.380 nan 8.290 nan 0.000 0.545 43 H N 0.242 119.317 119.070 0.008 0.000 2.389 43 H HA 0.040 4.596 4.556 -0.000 0.000 0.299 43 H C 2.401 177.676 175.328 -0.088 0.000 1.081 43 H CA 1.303 57.331 56.048 -0.032 0.000 1.345 43 H CB -0.034 29.720 29.762 -0.015 0.000 1.393 43 H HN 0.360 nan 8.280 nan 0.000 0.520 44 K N 0.643 121.032 120.400 -0.018 0.000 2.057 44 K HA -0.079 4.241 4.320 0.000 0.000 0.207 44 K C 2.243 178.726 176.600 -0.195 0.000 1.049 44 K CA 1.001 57.225 56.287 -0.105 0.000 0.931 44 K CB 0.039 32.439 32.500 -0.167 0.000 0.714 44 K HN 0.178 nan 8.250 nan 0.000 0.440 45 A N 0.791 123.391 122.820 -0.367 0.000 1.902 45 A HA -0.088 4.232 4.320 0.000 0.000 0.217 45 A C 2.338 179.686 177.584 -0.392 0.000 1.181 45 A CA 1.928 53.653 52.037 -0.520 0.000 0.623 45 A CB -1.132 17.233 19.000 -1.058 0.000 0.818 45 A HN 0.539 nan 8.150 nan 0.000 0.443 46 G N -0.468 108.194 108.800 -0.229 0.000 2.418 46 G HA2 -0.016 3.944 3.960 0.000 0.000 0.217 46 G HA3 -0.016 3.944 3.960 0.000 0.000 0.217 46 G C 1.743 176.735 174.900 0.153 0.000 1.158 46 G CA 1.464 46.589 45.100 0.042 0.000 0.771 46 G HN 0.809 nan 8.290 nan 0.000 0.545 47 A N 0.709 123.578 122.820 0.081 0.000 1.902 47 A HA -0.016 4.304 4.320 0.000 0.000 0.217 47 A C 2.290 179.914 177.584 0.067 0.000 1.181 47 A CA 1.894 53.992 52.037 0.101 0.000 0.623 47 A CB -0.343 18.709 19.000 0.087 0.000 0.818 47 A HN 0.353 nan 8.150 nan 0.000 0.443 48 K N -0.528 119.856 120.400 -0.027 0.000 2.209 48 K HA -0.080 4.240 4.320 0.000 0.000 0.204 48 K C 2.310 178.868 176.600 -0.069 0.000 1.048 48 K CA 1.222 57.478 56.287 -0.053 0.000 0.940 48 K CB -0.153 32.277 32.500 -0.117 0.000 0.729 48 K HN 0.442 nan 8.250 nan 0.000 0.451 49 S N 0.433 116.053 115.700 -0.134 0.000 2.371 49 S HA -0.070 4.400 4.470 0.000 0.000 0.224 49 S C 1.973 176.618 174.600 0.075 0.000 1.029 49 S CA 0.592 58.636 58.200 -0.261 0.000 0.978 49 S CB -0.005 62.682 63.200 -0.854 0.000 0.833 49 S HN 0.029 nan 8.310 nan 0.000 0.466 50 V N 2.306 122.438 119.914 0.363 0.000 2.282 50 V HA -0.227 3.893 4.120 0.000 0.000 0.249 50 V C 2.570 178.801 176.094 0.229 0.000 1.057 50 V CA 2.354 64.901 62.300 0.412 0.000 1.032 50 V CB -0.721 31.261 31.823 0.266 0.000 0.645 50 V HN 0.469 nan 8.190 nan 0.000 0.447 51 R N 0.105 120.685 120.500 0.133 0.000 2.073 51 R HA -0.212 4.128 4.340 0.000 0.000 0.234 51 R C 2.544 178.891 176.300 0.078 0.000 1.134 51 R CA 2.089 58.234 56.100 0.075 0.000 0.952 51 R CB -0.353 29.972 30.300 0.041 0.000 0.850 51 R HN 0.457 nan 8.270 nan 0.000 0.433 52 R N -0.108 120.434 120.500 0.069 0.000 2.096 52 R HA -0.103 4.237 4.340 0.000 0.000 0.235 52 R C 1.974 178.384 176.300 0.184 0.000 1.127 52 R CA 1.522 57.666 56.100 0.073 0.000 0.968 52 R CB -0.225 30.072 30.300 -0.005 0.000 0.861 52 R HN 0.342 nan 8.270 nan 0.000 0.440 53 A N 0.131 123.117 122.820 0.277 0.000 1.898 53 A HA -0.022 4.298 4.320 0.000 0.000 0.214 53 A C 2.219 180.074 177.584 0.451 0.000 1.183 53 A CA 1.076 53.418 52.037 0.509 0.000 0.622 53 A CB -0.382 19.003 19.000 0.640 0.000 0.824 53 A HN 0.197 nan 8.150 nan 0.000 0.444 54 V N 0.394 120.479 119.914 0.285 0.000 2.255 54 V HA -0.261 3.859 4.120 0.000 0.000 0.247 54 V C 2.839 178.995 176.094 0.104 0.000 1.051 54 V CA 2.482 64.888 62.300 0.177 0.000 1.018 54 V CB -0.899 30.983 31.823 0.099 0.000 0.641 54 V HN 0.586 nan 8.190 nan 0.000 0.445 55 S N -0.141 115.598 115.700 0.064 0.000 2.359 55 S HA -0.250 4.220 4.470 0.000 0.000 0.224 55 S C 1.797 176.411 174.600 0.024 0.000 1.035 55 S CA 2.094 60.294 58.200 0.000 0.000 1.018 55 S CB -0.600 62.597 63.200 -0.006 0.000 0.876 55 S HN 0.595 nan 8.310 nan 0.000 0.448 56 F N 2.581 122.507 119.950 -0.040 0.000 2.126 56 F HA -0.124 4.403 4.527 0.000 0.000 0.299 56 F C 2.342 178.019 175.800 -0.206 0.000 1.096 56 F CA 1.038 58.965 58.000 -0.121 0.000 1.255 56 F CB -0.653 38.270 39.000 -0.127 0.000 0.997 56 F HN 0.176 nan 8.300 nan 0.000 0.479 57 A N 0.476 123.279 122.820 -0.028 0.000 1.877 57 A HA -0.061 4.259 4.320 0.000 0.000 0.216 57 A C 2.428 179.911 177.584 -0.169 0.000 1.186 57 A CA 1.856 53.818 52.037 -0.124 0.000 0.620 57 A CB -1.613 17.449 19.000 0.103 0.000 0.822 57 A HN 0.515 nan 8.150 nan 0.000 0.443 58 A N 0.488 123.253 122.820 -0.091 0.000 1.877 58 A HA -0.201 4.119 4.320 0.000 0.000 0.216 58 A C 1.752 179.257 177.584 -0.132 0.000 1.186 58 A CA 1.819 53.806 52.037 -0.082 0.000 0.620 58 A CB -0.714 18.268 19.000 -0.030 0.000 0.822 58 A HN 0.540 nan 8.150 nan 0.000 0.443 59 N N 0.691 119.285 118.700 -0.175 0.000 2.573 59 N HA -0.063 4.677 4.740 0.000 0.000 0.187 59 N C 0.529 175.866 175.510 -0.287 0.000 1.107 59 N CA 0.721 53.655 53.050 -0.194 0.000 0.918 59 N CB -0.384 37.990 38.487 -0.188 0.000 0.966 59 N HN 0.551 nan 8.380 nan 0.000 0.448 60 N N -0.300 118.162 118.700 -0.398 0.000 2.238 60 N HA 0.101 4.841 4.740 0.000 0.000 0.222 60 N C 0.670 176.031 175.510 -0.248 0.000 1.133 60 N CA 0.320 53.126 53.050 -0.407 0.000 0.854 60 N CB 1.069 39.133 38.487 -0.705 0.000 1.041 60 N HN 0.195 nan 8.380 nan 0.000 0.510 61 G N 1.254 109.946 108.800 -0.179 0.000 2.168 61 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 61 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 61 G C 0.235 175.076 174.900 -0.098 0.000 0.977 61 G CA -0.182 44.848 45.100 -0.116 0.000 0.659 61 G HN 0.234 nan 8.290 nan 0.000 0.533 62 I N 1.752 122.253 120.570 -0.115 0.000 2.710 62 I HA 0.094 4.264 4.170 0.000 0.000 0.286 62 I C 1.733 177.816 176.117 -0.057 0.000 1.181 62 I CA 0.527 61.785 61.300 -0.071 0.000 1.430 62 I CB 0.646 38.621 38.000 -0.041 0.000 1.367 62 I HN 0.627 nan 8.210 nan 0.000 0.577 63 E N 4.756 124.924 120.200 -0.053 0.000 2.318 63 E HA 0.306 4.656 4.350 0.000 0.000 0.193 63 E C 0.299 176.828 176.600 -0.118 0.000 0.998 63 E CA 0.163 56.521 56.400 -0.070 0.000 0.859 63 E CB 0.378 30.042 29.700 -0.059 0.000 0.812 63 E HN 0.602 nan 8.360 nan 0.000 0.492 64 A N 1.192 123.917 122.820 -0.159 0.000 2.455 64 A HA 0.577 4.897 4.320 0.000 0.000 0.300 64 A C -1.730 175.771 177.584 -0.137 0.000 1.040 64 A CA -0.754 51.084 52.037 -0.331 0.000 0.697 64 A CB 1.823 20.242 19.000 -0.968 0.000 1.265 64 A HN 0.143 nan 8.150 nan 0.000 0.407 65 L N 2.097 123.294 121.223 -0.044 0.000 2.415 65 L HA 0.662 5.002 4.340 0.000 0.000 0.268 65 L C -0.621 176.318 176.870 0.116 0.000 0.984 65 L CA 0.334 55.244 54.840 0.117 0.000 0.853 65 L CB 1.817 43.961 42.059 0.142 0.000 1.215 65 L HN 0.606 nan 8.230 nan 0.000 0.419 66 T N 6.285 120.964 114.554 0.208 0.000 2.758 66 T HA 0.609 4.959 4.350 0.000 0.000 0.285 66 T C -0.311 174.483 174.700 0.157 0.000 0.981 66 T CA -0.251 61.965 62.100 0.193 0.000 0.965 66 T CB 0.655 69.689 68.868 0.277 0.000 0.927 66 T HN 0.383 nan 8.240 nan 0.000 0.448 67 L N 3.279 124.544 121.223 0.071 0.000 2.322 67 L HA 0.460 4.800 4.340 0.000 0.000 0.281 67 L C -0.485 176.338 176.870 -0.077 0.000 1.014 67 L CA -1.194 53.606 54.840 -0.066 0.000 0.815 67 L CB 1.541 43.529 42.059 -0.118 0.000 1.247 67 L HN 0.695 nan 8.230 nan 0.000 0.421 68 Y N 2.592 122.587 120.300 -0.509 0.000 2.600 68 Y HA 0.299 4.849 4.550 0.000 0.000 0.351 68 Y C 0.936 176.600 175.900 -0.395 0.000 1.042 68 Y CA -0.665 57.063 58.100 -0.619 0.000 1.333 68 Y CB 1.197 38.834 38.460 -1.370 0.000 1.172 68 Y HN 0.853 nan 8.280 nan 0.000 0.517 69 A N 6.552 129.213 122.820 -0.266 0.000 1.838 69 A HA 0.027 4.348 4.320 0.000 0.000 0.215 69 A C -0.192 177.240 177.584 -0.252 0.000 1.273 69 A CA 1.065 52.945 52.037 -0.263 0.000 0.602 69 A CB -0.245 18.650 19.000 -0.175 0.000 0.934 69 A HN 0.806 nan 8.150 nan 0.000 0.461 70 F N -0.945 118.809 119.950 -0.326 0.000 2.581 70 F HA 0.634 5.162 4.527 0.001 0.000 0.311 70 F C -0.161 175.572 175.800 -0.113 0.000 1.113 70 F CA -0.840 56.975 58.000 -0.307 0.000 0.935 70 F CB 0.899 39.783 39.000 -0.195 0.000 1.232 70 F HN 0.190 nan 8.300 nan 0.000 0.445 71 S N 1.888 117.598 115.700 0.017 0.000 2.592 71 S HA 0.234 4.704 4.470 0.000 0.000 0.271 71 S C 0.823 175.530 174.600 0.179 0.000 1.326 71 S CA -0.010 58.314 58.200 0.207 0.000 1.024 71 S CB 1.315 64.683 63.200 0.279 0.000 0.921 71 S HN 0.814 nan 8.310 nan 0.000 0.527 72 S N 1.691 117.438 115.700 0.079 0.000 2.392 72 S HA -0.156 4.314 4.470 0.000 0.000 0.232 72 S C 0.860 175.514 174.600 0.090 0.000 1.041 72 S CA 1.439 59.645 58.200 0.010 0.000 1.026 72 S CB -0.741 62.403 63.200 -0.093 0.000 0.845 72 S HN 0.855 nan 8.310 nan 0.000 0.465 79 A N 1.597 124.413 122.820 -0.007 0.000 2.298 79 A HA -0.235 4.085 4.320 0.000 0.000 0.215 79 A C 1.939 179.516 177.584 -0.011 0.000 1.193 79 A CA 2.261 54.295 52.037 -0.004 0.000 0.697 79 A CB -0.119 18.883 19.000 0.003 0.000 0.774 79 A HN 0.616 nan 8.150 nan 0.000 0.492 80 Q N -0.465 119.326 119.800 -0.016 0.000 2.141 80 Q HA -0.018 4.322 4.340 0.000 0.000 0.194 80 Q C 1.697 177.677 176.000 -0.033 0.000 0.975 80 Q CA 1.164 56.955 55.803 -0.020 0.000 0.834 80 Q CB -0.146 28.582 28.738 -0.016 0.000 0.916 80 Q HN 0.434 nan 8.270 nan 0.000 0.484 81 E N -0.085 120.092 120.200 -0.038 0.000 2.396 81 E HA -0.104 4.247 4.350 0.000 0.000 0.200 81 E C 1.799 178.347 176.600 -0.087 0.000 1.023 81 E CA 0.534 56.900 56.400 -0.056 0.000 0.857 81 E CB 0.004 29.674 29.700 -0.049 0.000 0.775 81 E HN 0.237 nan 8.360 nan 0.000 0.525 82 V N 0.137 120.003 119.914 -0.079 0.000 2.407 82 V HA -0.162 3.958 4.120 0.000 0.000 0.245 82 V C 2.463 178.495 176.094 -0.104 0.000 1.041 82 V CA 1.577 63.812 62.300 -0.109 0.000 1.040 82 V CB -0.337 31.451 31.823 -0.059 0.000 0.671 82 V HN 0.252 nan 8.190 nan 0.000 0.455 83 S N 0.284 115.946 115.700 -0.062 0.000 2.359 83 S HA -0.228 4.242 4.470 0.000 0.000 0.224 83 S C 2.110 176.675 174.600 -0.058 0.000 1.035 83 S CA 1.820 59.991 58.200 -0.049 0.000 1.018 83 S CB -0.362 62.821 63.200 -0.027 0.000 0.876 83 S HN 0.615 nan 8.310 nan 0.000 0.448 84 A N 0.355 123.138 122.820 -0.063 0.000 2.070 84 A HA 0.100 4.420 4.320 0.000 0.000 0.220 84 A C 2.119 179.655 177.584 -0.081 0.000 1.159 84 A CA 1.127 53.127 52.037 -0.062 0.000 0.656 84 A CB -0.502 18.461 19.000 -0.062 0.000 0.800 84 A HN 0.565 nan 8.150 nan 0.000 0.453 85 L N -1.524 119.624 121.223 -0.125 0.000 2.209 85 L HA 0.030 4.370 4.340 0.000 0.000 0.207 85 L C 2.711 179.497 176.870 -0.140 0.000 1.094 85 L CA 0.683 55.413 54.840 -0.184 0.000 0.790 85 L CB -0.179 41.689 42.059 -0.317 0.000 0.932 85 L HN 0.366 nan 8.230 nan 0.000 0.447 86 M N -0.966 118.556 119.600 -0.130 0.000 2.229 86 M HA -0.187 4.293 4.480 0.000 0.000 0.264 86 M C 2.098 178.382 176.300 -0.028 0.000 1.063 86 M CA 1.314 56.544 55.300 -0.117 0.000 1.114 86 M CB -0.117 32.399 32.600 -0.139 0.000 1.387 86 M HN 0.124 nan 8.290 nan 0.000 0.420 87 E N 0.775 120.970 120.200 -0.008 0.000 2.150 87 E HA -0.138 4.212 4.350 0.000 0.000 0.193 87 E C 1.665 178.342 176.600 0.128 0.000 0.985 87 E CA 1.049 57.475 56.400 0.043 0.000 0.814 87 E CB -0.141 29.574 29.700 0.024 0.000 0.752 87 E HN 0.236 nan 8.360 nan 0.000 0.466 88 L N -0.157 121.128 121.223 0.103 0.000 2.027 88 L HA -0.029 4.311 4.340 0.000 0.000 0.206 88 L C 2.207 179.264 176.870 0.311 0.000 1.074 88 L CA 1.612 56.561 54.840 0.182 0.000 0.745 88 L CB -0.857 41.222 42.059 0.033 0.000 0.898 88 L HN 0.281 nan 8.230 nan 0.000 0.433 89 F N -0.894 119.068 119.950 0.020 0.000 2.046 89 F HA -0.330 4.196 4.527 -0.000 0.000 0.297 89 F C 2.369 178.179 175.800 0.016 0.000 1.123 89 F CA 1.411 59.413 58.000 0.003 0.000 1.199 89 F CB 0.025 38.969 39.000 -0.093 0.000 0.972 89 F HN -0.133 nan 8.300 nan 0.000 0.474 90 V N -0.300 119.717 119.914 0.172 0.000 2.278 90 V HA -0.384 3.736 4.120 0.000 0.000 0.251 90 V C 1.865 178.000 176.094 0.069 0.000 1.062 90 V CA 2.401 64.731 62.300 0.051 0.000 1.038 90 V CB -1.129 30.706 31.823 0.021 0.000 0.646 90 V HN 0.723 nan 8.190 nan 0.000 0.447 91 W N 0.871 122.195 121.300 0.041 0.000 2.333 91 W HA -0.255 4.405 4.660 0.000 0.000 0.316 91 W C 2.518 179.068 176.519 0.051 0.000 1.215 91 W CA 2.550 59.914 57.345 0.033 0.000 1.278 91 W CB -0.616 28.855 29.460 0.020 0.000 1.154 91 W HN 0.206 nan 8.180 nan 0.000 0.486 92 A N 0.396 123.177 122.820 -0.065 0.000 1.892 92 A HA -0.239 4.081 4.320 0.000 0.000 0.218 92 A C 2.141 179.585 177.584 -0.233 0.000 1.188 92 A CA 2.211 54.114 52.037 -0.222 0.000 0.631 92 A CB -1.226 17.860 19.000 0.144 0.000 0.822 92 A HN 0.440 nan 8.150 nan 0.000 0.447 93 L N -0.664 120.525 121.223 -0.056 0.000 2.017 93 L HA -0.206 4.134 4.340 0.000 0.000 0.208 93 L C 2.167 178.951 176.870 -0.142 0.000 1.073 93 L CA 1.604 56.416 54.840 -0.046 0.000 0.745 93 L CB -0.711 41.346 42.059 -0.002 0.000 0.894 93 L HN 0.302 nan 8.230 nan 0.000 0.432 94 D N -0.507 119.768 120.400 -0.208 0.000 2.144 94 D HA -0.132 4.508 4.640 0.000 0.000 0.200 94 D C 2.375 178.505 176.300 -0.284 0.000 0.978 94 D CA 1.656 55.528 54.000 -0.213 0.000 0.833 94 D CB -0.083 40.601 40.800 -0.193 0.000 0.961 94 D HN 0.344 nan 8.370 nan 0.000 0.470 95 S N -0.128 115.271 115.700 -0.501 0.000 2.439 95 S HA 0.024 4.494 4.470 0.000 0.000 0.224 95 S C 1.537 175.976 174.600 -0.268 0.000 1.029 95 S CA 0.380 58.307 58.200 -0.454 0.000 0.946 95 S CB 0.141 62.869 63.200 -0.786 0.000 0.797 95 S HN 0.071 nan 8.310 nan 0.000 0.504 96 E N 1.056 121.111 120.200 -0.243 0.000 2.431 96 E HA 0.235 4.585 4.350 0.000 0.000 0.200 96 E C 2.023 178.598 176.600 -0.042 0.000 0.995 96 E CA 0.176 56.510 56.400 -0.111 0.000 0.915 96 E CB -0.125 29.522 29.700 -0.088 0.000 0.930 96 E HN 0.369 nan 8.360 nan 0.000 0.496 97 V N 2.248 122.133 119.914 -0.049 0.000 2.343 97 V HA -0.248 3.872 4.120 0.000 0.000 0.247 97 V C 2.287 178.402 176.094 0.034 0.000 1.051 97 V CA 1.513 63.811 62.300 -0.004 0.000 1.036 97 V CB -0.380 31.428 31.823 -0.025 0.000 0.654 97 V HN 0.160 nan 8.190 nan 0.000 0.451 98 K N 0.065 120.473 120.400 0.013 0.000 2.059 98 K HA -0.221 4.099 4.320 0.000 0.000 0.212 98 K C 2.490 179.160 176.600 0.118 0.000 1.050 98 K CA 1.959 58.280 56.287 0.057 0.000 0.927 98 K CB -0.820 31.695 32.500 0.025 0.000 0.714 98 K HN 0.476 nan 8.250 nan 0.000 0.447 99 S N 0.991 116.749 115.700 0.097 0.000 2.356 99 S HA -0.051 4.419 4.470 0.000 0.000 0.223 99 S C 2.086 176.814 174.600 0.214 0.000 1.032 99 S CA 0.719 59.016 58.200 0.161 0.000 1.005 99 S CB -0.173 63.099 63.200 0.120 0.000 0.867 99 S HN 0.221 nan 8.310 nan 0.000 0.449 100 L N 0.465 121.771 121.223 0.138 0.000 2.127 100 L HA -0.149 4.191 4.340 0.000 0.000 0.211 100 L C 2.558 179.528 176.870 0.166 0.000 1.089 100 L CA 1.877 56.796 54.840 0.131 0.000 0.757 100 L CB -0.684 41.431 42.059 0.093 0.000 0.899 100 L HN 0.474 nan 8.230 nan 0.000 0.434 101 H N 0.359 119.464 119.070 0.058 0.000 2.326 101 H HA -0.080 4.476 4.556 0.000 0.000 0.301 101 H C 2.409 177.753 175.328 0.028 0.000 1.081 101 H CA 1.587 57.655 56.048 0.034 0.000 1.334 101 H CB 0.131 29.901 29.762 0.014 0.000 1.385 101 H HN 0.051 nan 8.280 nan 0.000 0.504 102 R N -0.646 119.853 120.500 -0.003 0.000 2.120 102 R HA -0.104 4.236 4.340 0.000 0.000 0.234 102 R C 1.239 177.428 176.300 -0.185 0.000 1.123 102 R CA 1.224 57.244 56.100 -0.132 0.000 0.975 102 R CB -0.188 30.046 30.300 -0.110 0.000 0.866 102 R HN 0.564 nan 8.270 nan 0.000 0.446 103 H N 0.178 119.215 119.070 -0.055 0.000 2.555 103 H HA 0.045 4.601 4.556 0.000 0.000 0.283 103 H C 0.140 175.430 175.328 -0.064 0.000 1.037 103 H CA 0.005 56.025 56.048 -0.047 0.000 1.169 103 H CB -0.426 29.326 29.762 -0.016 0.000 1.375 103 H HN 0.361 nan 8.280 nan 0.000 0.582 104 N N 0.569 119.243 118.700 -0.043 0.000 2.721 104 N HA -0.190 4.550 4.740 0.000 0.000 0.249 104 N C -0.934 174.572 175.510 -0.006 0.000 1.072 104 N CA -0.165 52.843 53.050 -0.069 0.000 0.710 104 N CB -0.550 37.897 38.487 -0.066 0.000 0.993 104 N HN -0.040 nan 8.380 nan 0.000 0.547 105 V N 1.302 121.237 119.914 0.036 0.000 2.439 105 V HA 0.256 4.376 4.120 0.000 0.000 0.282 105 V C 0.807 176.933 176.094 0.053 0.000 1.039 105 V CA -0.448 61.878 62.300 0.043 0.000 0.913 105 V CB 1.473 33.330 31.823 0.057 0.000 0.983 105 V HN 0.223 nan 8.190 nan 0.000 0.460 106 R N 3.950 124.469 120.500 0.033 0.000 2.234 106 R HA 0.473 4.813 4.340 0.000 0.000 0.324 106 R C -0.928 175.394 176.300 0.036 0.000 1.054 106 R CA -0.597 55.525 56.100 0.037 0.000 0.912 106 R CB 0.737 31.045 30.300 0.014 0.000 1.030 106 R HN 0.607 nan 8.270 nan 0.000 0.455 107 L N 4.710 125.963 121.223 0.051 0.000 2.292 107 L HA 0.476 4.816 4.340 0.000 0.000 0.284 107 L C -0.847 176.055 176.870 0.053 0.000 1.065 107 L CA 0.029 54.902 54.840 0.055 0.000 0.806 107 L CB 0.992 43.092 42.059 0.068 0.000 1.175 107 L HN 0.622 nan 8.230 nan 0.000 0.431 108 R N 5.221 125.756 120.500 0.058 0.000 2.621 108 R HA 0.504 4.844 4.340 0.000 0.000 0.284 108 R C -1.491 174.868 176.300 0.098 0.000 0.998 108 R CA -0.803 55.335 56.100 0.063 0.000 0.895 108 R CB 1.858 32.179 30.300 0.036 0.000 1.195 108 R HN 0.475 nan 8.270 nan 0.000 0.450 109 I N 4.423 125.069 120.570 0.127 0.000 2.336 109 I HA 0.406 4.576 4.170 0.000 0.000 0.292 109 I C 0.546 176.757 176.117 0.157 0.000 0.991 109 I CA -0.655 60.752 61.300 0.179 0.000 1.227 109 I CB 1.202 39.370 38.000 0.281 0.000 1.366 109 I HN 0.459 nan 8.210 nan 0.000 0.466 110 I N 3.103 123.765 120.570 0.153 0.000 2.562 110 I HA 1.055 5.225 4.170 0.000 0.000 0.301 110 I C 0.290 176.569 176.117 0.270 0.000 1.003 110 I CA -0.402 61.022 61.300 0.207 0.000 1.127 110 I CB 1.798 39.900 38.000 0.170 0.000 1.304 110 I HN 0.693 nan 8.210 nan 0.000 0.446 111 G N 3.413 112.431 108.800 0.363 0.000 2.359 111 G HA2 -0.023 3.937 3.960 0.000 0.000 0.303 111 G HA3 -0.023 3.937 3.960 0.000 0.000 0.303 111 G C -1.916 172.776 174.900 -0.347 0.000 1.293 111 G CA -0.741 44.391 45.100 0.052 0.000 0.964 111 G HN 0.872 nan 8.290 nan 0.000 0.531 112 D N 0.533 120.333 120.400 -0.999 0.000 2.453 112 D HA 0.441 5.081 4.640 0.000 0.000 0.223 112 D C 1.795 177.728 176.300 -0.611 0.000 1.183 112 D CA 0.535 54.107 54.000 -0.712 0.000 0.933 112 D CB 0.546 40.815 40.800 -0.885 0.000 1.038 112 D HN 0.649 nan 8.370 nan 0.000 0.513 113 T N -0.844 113.411 114.554 -0.499 0.000 3.081 113 T HA -0.072 4.278 4.350 0.000 0.000 0.250 113 T C 1.891 176.258 174.700 -0.556 0.000 1.100 113 T CA 0.525 62.089 62.100 -0.894 0.000 1.038 113 T CB -0.204 68.352 68.868 -0.519 0.000 0.962 113 T HN 0.220 nan 8.240 nan 0.000 0.516 114 S N 2.203 117.750 115.700 -0.256 0.000 2.407 114 S HA -0.243 4.227 4.470 0.000 0.000 0.235 114 S C 2.152 176.695 174.600 -0.095 0.000 1.036 114 S CA 0.858 58.993 58.200 -0.108 0.000 1.013 114 S CB -0.742 62.437 63.200 -0.036 0.000 0.820 114 S HN 0.446 nan 8.310 nan 0.000 0.476 115 R N 0.694 121.092 120.500 -0.170 0.000 2.193 115 R HA 0.036 4.376 4.340 0.000 0.000 0.229 115 R C -0.236 176.160 176.300 0.159 0.000 1.110 115 R CA 0.474 56.547 56.100 -0.045 0.000 0.988 115 R CB -0.701 29.552 30.300 -0.077 0.000 0.871 115 R HN 0.419 nan 8.270 nan 0.000 0.458 116 F N 2.048 122.023 119.950 0.041 0.000 2.444 116 F HA 0.098 4.625 4.527 -0.000 0.000 0.331 116 F C 0.967 176.774 175.800 0.013 0.000 1.167 116 F CA -1.549 56.473 58.000 0.036 0.000 1.262 116 F CB -0.278 38.733 39.000 0.018 0.000 1.196 116 F HN 0.094 nan 8.300 nan 0.000 0.583 117 N N -0.873 117.956 118.700 0.216 0.000 2.340 117 N HA -0.010 4.730 4.740 0.000 0.000 0.236 117 N C 0.828 176.389 175.510 0.085 0.000 1.296 117 N CA 0.252 53.365 53.050 0.105 0.000 0.896 117 N CB 0.188 38.707 38.487 0.053 0.000 1.127 117 N HN 0.474 nan 8.380 nan 0.000 0.442 118 S N -0.411 115.319 115.700 0.051 0.000 2.370 118 S HA -0.221 4.249 4.470 0.000 0.000 0.226 118 S C 1.788 176.400 174.600 0.020 0.000 1.033 118 S CA 1.247 59.468 58.200 0.035 0.000 1.011 118 S CB -0.398 62.816 63.200 0.023 0.000 0.852 118 S HN 0.658 nan 8.310 nan 0.000 0.457 119 R N 0.032 120.537 120.500 0.008 0.000 2.073 119 R HA -0.082 4.258 4.340 0.000 0.000 0.234 119 R C 2.308 178.587 176.300 -0.034 0.000 1.134 119 R CA 1.668 57.761 56.100 -0.011 0.000 0.952 119 R CB -0.502 29.791 30.300 -0.012 0.000 0.850 119 R HN 0.428 nan 8.270 nan 0.000 0.433 120 L N 1.353 122.548 121.223 -0.047 0.000 2.093 120 L HA -0.147 4.193 4.340 0.000 0.000 0.208 120 L C 1.996 178.818 176.870 -0.079 0.000 1.085 120 L CA 1.721 56.486 54.840 -0.126 0.000 0.755 120 L CB -0.480 41.453 42.059 -0.210 0.000 0.904 120 L HN 0.267 nan 8.230 nan 0.000 0.435 121 Q N -0.656 119.163 119.800 0.031 0.000 2.050 121 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 121 Q C 2.102 178.102 176.000 0.001 0.000 0.980 121 Q CA 1.791 57.624 55.803 0.049 0.000 0.840 121 Q CB -0.223 28.553 28.738 0.063 0.000 0.898 121 Q HN 0.578 nan 8.270 nan 0.000 0.424 122 E N 1.106 121.301 120.200 -0.008 0.000 2.106 122 E HA -0.195 4.155 4.350 0.000 0.000 0.192 122 E C 1.886 178.466 176.600 -0.034 0.000 0.984 122 E CA 1.119 57.510 56.400 -0.016 0.000 0.806 122 E CB 0.023 29.716 29.700 -0.012 0.000 0.750 122 E HN 0.029 nan 8.360 nan 0.000 0.458 123 R N 0.027 120.493 120.500 -0.056 0.000 2.092 123 R HA 0.089 4.429 4.340 0.000 0.000 0.231 123 R C 2.245 178.496 176.300 -0.081 0.000 1.119 123 R CA 1.324 57.379 56.100 -0.075 0.000 0.970 123 R CB -0.429 29.807 30.300 -0.107 0.000 0.864 123 R HN 0.341 nan 8.270 nan 0.000 0.440 124 I N -0.207 120.306 120.570 -0.095 0.000 2.252 124 I HA -0.251 3.919 4.170 0.000 0.000 0.245 124 I C 2.174 178.282 176.117 -0.015 0.000 1.102 124 I CA 1.193 62.454 61.300 -0.065 0.000 1.385 124 I CB -0.184 37.782 38.000 -0.058 0.000 1.064 124 I HN 0.154 nan 8.210 nan 0.000 0.414 125 R N 0.778 121.271 120.500 -0.011 0.000 2.081 125 R HA -0.147 4.193 4.340 0.000 0.000 0.235 125 R C 2.292 178.586 176.300 -0.011 0.000 1.131 125 R CA 1.202 57.300 56.100 -0.003 0.000 0.960 125 R CB -0.227 30.073 30.300 -0.001 0.000 0.856 125 R HN 0.343 nan 8.270 nan 0.000 0.436 126 K N 0.073 120.459 120.400 -0.023 0.000 2.097 126 K HA -0.033 4.287 4.320 0.000 0.000 0.205 126 K C 2.225 178.804 176.600 -0.036 0.000 1.050 126 K CA 1.311 57.579 56.287 -0.031 0.000 0.938 126 K CB -0.015 32.461 32.500 -0.039 0.000 0.718 126 K HN 0.038 nan 8.250 nan 0.000 0.442 127 S N 1.396 117.078 115.700 -0.030 0.000 2.368 127 S HA -0.138 4.332 4.470 0.000 0.000 0.225 127 S C 1.761 176.358 174.600 -0.005 0.000 1.030 127 S CA 1.281 59.467 58.200 -0.023 0.000 0.999 127 S CB -0.109 63.088 63.200 -0.004 0.000 0.844 127 S HN 0.347 nan 8.310 nan 0.000 0.459 128 E N 1.320 121.524 120.200 0.008 0.000 2.072 128 E HA -0.055 4.295 4.350 0.000 0.000 0.191 128 E C 2.393 178.997 176.600 0.008 0.000 0.985 128 E CA 0.919 57.330 56.400 0.019 0.000 0.801 128 E CB -0.263 29.452 29.700 0.025 0.000 0.750 128 E HN 0.494 nan 8.360 nan 0.000 0.452 129 A N 1.433 124.251 122.820 -0.005 0.000 1.908 129 A HA -0.187 4.133 4.320 0.000 0.000 0.218 129 A C 2.199 179.771 177.584 -0.021 0.000 1.181 129 A CA 1.189 53.221 52.037 -0.010 0.000 0.627 129 A CB -0.575 18.415 19.000 -0.016 0.000 0.818 129 A HN 0.241 nan 8.150 nan 0.000 0.445 130 L N 0.312 121.506 121.223 -0.049 0.000 2.131 130 L HA -0.084 4.256 4.340 0.000 0.000 0.210 130 L C 2.299 179.133 176.870 -0.059 0.000 1.092 130 L CA 2.692 57.465 54.840 -0.111 0.000 0.759 130 L CB -0.487 41.457 42.059 -0.191 0.000 0.903 130 L HN 0.535 nan 8.230 nan 0.000 0.435 131 T N -4.672 109.896 114.554 0.023 0.000 3.054 131 T HA 0.340 4.690 4.350 0.000 0.000 0.255 131 T C 1.701 176.450 174.700 0.081 0.000 1.035 131 T CA 0.259 62.431 62.100 0.121 0.000 0.941 131 T CB -0.116 68.826 68.868 0.124 0.000 1.026 131 T HN 0.241 nan 8.240 nan 0.000 0.533 132 A N 1.920 124.768 122.820 0.047 0.000 1.908 132 A HA 0.188 4.508 4.320 0.000 0.000 0.218 132 A C 2.524 180.127 177.584 0.031 0.000 1.181 132 A CA 1.630 53.685 52.037 0.030 0.000 0.627 132 A CB -1.501 17.510 19.000 0.018 0.000 0.818 132 A HN 0.623 nan 8.150 nan 0.000 0.445 133 G N -0.337 108.490 108.800 0.045 0.000 2.598 133 G HA2 -0.061 3.899 3.960 0.000 0.000 0.215 133 G HA3 -0.061 3.899 3.960 0.000 0.000 0.215 133 G C 0.450 175.368 174.900 0.029 0.000 1.131 133 G CA -0.059 45.063 45.100 0.036 0.000 0.785 133 G HN 0.482 nan 8.290 nan 0.000 0.539 134 N N 0.711 119.436 118.700 0.040 0.000 2.454 134 N HA 0.108 4.848 4.740 0.000 0.000 0.254 134 N C 1.396 176.902 175.510 -0.006 0.000 1.228 134 N CA 0.869 53.923 53.050 0.007 0.000 0.900 134 N CB 1.294 39.792 38.487 0.018 0.000 1.089 134 N HN 0.186 nan 8.380 nan 0.000 0.449 135 T N -2.414 112.128 114.554 -0.022 0.000 3.054 135 T HA 0.278 4.628 4.350 0.000 0.000 0.255 135 T C 1.022 175.706 174.700 -0.026 0.000 1.035 135 T CA -0.135 61.952 62.100 -0.022 0.000 0.941 135 T CB 0.032 68.885 68.868 -0.024 0.000 1.026 135 T HN 0.363 nan 8.240 nan 0.000 0.533 136 G N 1.917 110.702 108.800 -0.024 0.000 3.086 136 G HA2 0.497 4.457 3.960 0.000 0.000 0.159 136 G HA3 0.497 4.457 3.960 0.000 0.000 0.159 136 G C -0.207 174.678 174.900 -0.026 0.000 1.654 136 G CA -0.767 44.319 45.100 -0.024 0.000 1.078 136 G HN 0.479 nan 8.290 nan 0.000 0.558 137 L N 0.652 121.863 121.223 -0.020 0.000 2.453 137 L HA 0.375 4.715 4.340 0.000 0.000 0.272 137 L C 0.193 177.049 176.870 -0.023 0.000 1.182 137 L CA 0.334 55.159 54.840 -0.025 0.000 0.858 137 L CB 0.828 42.881 42.059 -0.010 0.000 1.120 137 L HN 0.235 nan 8.230 nan 0.000 0.474 138 T N 6.819 121.343 114.554 -0.050 0.000 2.733 138 T HA 0.388 4.738 4.350 0.000 0.000 0.294 138 T C -0.552 174.122 174.700 -0.044 0.000 0.956 138 T CA -0.181 61.888 62.100 -0.051 0.000 0.987 138 T CB 0.357 69.170 68.868 -0.092 0.000 0.920 138 T HN 0.496 nan 8.240 nan 0.000 0.470 139 L N 5.541 126.762 121.223 -0.003 0.000 2.265 139 L HA 0.483 4.823 4.340 0.000 0.000 0.289 139 L C -0.479 176.407 176.870 0.027 0.000 1.033 139 L CA -0.387 54.465 54.840 0.021 0.000 0.814 139 L CB 0.532 42.616 42.059 0.042 0.000 1.203 139 L HN 0.403 nan 8.230 nan 0.000 0.423 140 N N 6.871 125.590 118.700 0.031 0.000 2.425 140 N HA 0.361 5.101 4.740 0.000 0.000 0.268 140 N C -0.935 174.608 175.510 0.056 0.000 0.991 140 N CA -0.393 52.684 53.050 0.045 0.000 0.931 140 N CB 1.984 40.499 38.487 0.046 0.000 1.130 140 N HN 0.478 nan 8.380 nan 0.000 0.493 141 I N 1.727 122.337 120.570 0.065 0.000 2.328 141 I HA 0.220 4.390 4.170 0.000 0.000 0.287 141 I C 0.469 176.621 176.117 0.057 0.000 1.012 141 I CA -1.013 60.314 61.300 0.046 0.000 1.195 141 I CB 0.547 38.578 38.000 0.052 0.000 1.350 141 I HN 0.354 nan 8.210 nan 0.000 0.464 142 A N 6.248 129.090 122.820 0.037 0.000 2.376 142 A HA 0.680 5.000 4.320 0.000 0.000 0.298 142 A C 0.350 177.924 177.584 -0.017 0.000 1.271 142 A CA -0.318 51.755 52.037 0.061 0.000 0.926 142 A CB -0.048 19.028 19.000 0.126 0.000 1.141 142 A HN 0.804 nan 8.150 nan 0.000 0.539 143 A N 3.343 126.118 122.820 -0.075 0.000 2.331 143 A HA 0.637 4.957 4.320 0.000 0.000 0.320 143 A C 0.591 177.802 177.584 -0.623 0.000 1.138 143 A CA -0.469 51.268 52.037 -0.500 0.000 0.790 143 A CB 0.130 19.221 19.000 0.152 0.000 1.206 143 A HN 1.223 nan 8.150 nan 0.000 0.470 144 N N 0.357 118.210 118.700 -1.412 0.000 2.705 144 N HA -0.236 4.504 4.740 0.000 0.000 0.255 144 N C -0.964 174.289 175.510 -0.429 0.000 1.008 144 N CA 0.555 53.226 53.050 -0.633 0.000 0.742 144 N CB -0.723 37.612 38.487 -0.253 0.000 0.906 144 N HN 0.749 nan 8.380 nan 0.000 0.541 145 Y N -0.148 119.976 120.300 -0.292 0.000 2.420 145 Y HA 0.621 5.171 4.550 -0.000 0.000 0.334 145 Y C 0.332 176.286 175.900 0.090 0.000 1.094 145 Y CA 0.155 58.194 58.100 -0.103 0.000 1.126 145 Y CB 1.867 40.401 38.460 0.123 0.000 1.217 145 Y HN 0.104 nan 8.280 nan 0.000 0.462 146 G N 2.035 110.390 108.800 -0.741 0.000 2.719 146 G HA2 0.409 4.369 3.960 0.000 0.000 0.298 146 G HA3 0.409 4.369 3.960 0.000 0.000 0.298 146 G C 0.399 174.955 174.900 -0.573 0.000 1.433 146 G CA -0.307 44.580 45.100 -0.354 0.000 1.034 146 G HN 1.043 nan 8.290 nan 0.000 0.517 147 G N 1.156 109.854 108.800 -0.169 0.000 2.442 147 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 147 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 147 G C 1.655 176.537 174.900 -0.030 0.000 1.141 147 G CA 0.716 45.804 45.100 -0.020 0.000 0.763 147 G HN 0.605 nan 8.290 nan 0.000 0.554 148 R N -1.232 119.268 120.500 0.000 0.000 2.090 148 R HA -0.050 4.290 4.340 0.000 0.000 0.228 148 R C 2.276 178.561 176.300 -0.025 0.000 1.110 148 R CA 1.120 57.225 56.100 0.008 0.000 0.973 148 R CB -0.413 29.910 30.300 0.038 0.000 0.869 148 R HN 0.563 nan 8.270 nan 0.000 0.440 149 W N 2.783 123.975 121.300 -0.180 0.000 2.363 149 W HA -0.210 4.450 4.660 0.001 0.000 0.296 149 W C 1.705 178.112 176.519 -0.186 0.000 1.212 149 W CA 1.657 58.893 57.345 -0.181 0.000 1.260 149 W CB -0.317 29.010 29.460 -0.222 0.000 1.131 149 W HN 0.021 nan 8.180 nan 0.000 0.530 150 D N 0.549 120.671 120.400 -0.462 0.000 2.087 150 D HA -0.248 4.392 4.640 0.000 0.000 0.192 150 D C 2.072 178.083 176.300 -0.482 0.000 0.993 150 D CA 2.544 56.194 54.000 -0.582 0.000 0.828 150 D CB -0.620 40.102 40.800 -0.130 0.000 0.968 150 D HN 0.298 nan 8.370 nan 0.000 0.448 151 I N 0.072 120.466 120.570 -0.292 0.000 2.163 151 I HA -0.276 3.894 4.170 0.000 0.000 0.243 151 I C 2.623 178.556 176.117 -0.307 0.000 1.085 151 I CA 0.677 61.814 61.300 -0.272 0.000 1.347 151 I CB -0.215 37.712 38.000 -0.122 0.000 1.044 151 I HN -0.047 nan 8.210 nan 0.000 0.408 152 V N 0.329 120.060 119.914 -0.306 0.000 2.332 152 V HA -0.307 3.813 4.120 0.000 0.000 0.248 152 V C 2.532 178.416 176.094 -0.351 0.000 1.055 152 V CA 1.653 63.785 62.300 -0.280 0.000 1.038 152 V CB -0.797 30.897 31.823 -0.216 0.000 0.651 152 V HN 0.460 nan 8.190 nan 0.000 0.450 153 Q N 0.519 119.985 119.800 -0.556 0.000 2.061 153 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 153 Q C 2.471 178.281 176.000 -0.316 0.000 0.984 153 Q CA 2.061 57.571 55.803 -0.488 0.000 0.846 153 Q CB -1.154 27.142 28.738 -0.737 0.000 0.902 153 Q HN 0.668 nan 8.270 nan 0.000 0.421 154 G N 0.352 108.964 108.800 -0.312 0.000 2.418 154 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 154 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 154 G C 1.655 176.392 174.900 -0.272 0.000 1.158 154 G CA 0.924 45.884 45.100 -0.233 0.000 0.771 154 G HN 0.269 nan 8.290 nan 0.000 0.545 155 V N 0.584 120.344 119.914 -0.257 0.000 2.343 155 V HA -0.179 3.941 4.120 0.000 0.000 0.247 155 V C 2.936 178.913 176.094 -0.194 0.000 1.051 155 V CA 2.117 64.289 62.300 -0.214 0.000 1.036 155 V CB -0.451 31.267 31.823 -0.174 0.000 0.654 155 V HN 0.295 nan 8.190 nan 0.000 0.451 156 R N -0.625 119.765 120.500 -0.183 0.000 2.120 156 R HA -0.168 4.172 4.340 0.000 0.000 0.234 156 R C 2.412 178.621 176.300 -0.152 0.000 1.123 156 R CA 1.401 57.414 56.100 -0.144 0.000 0.975 156 R CB -0.248 29.977 30.300 -0.125 0.000 0.866 156 R HN 0.620 nan 8.270 nan 0.000 0.446 157 Q N 0.157 119.838 119.800 -0.197 0.000 2.016 157 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 157 Q C 2.158 177.995 176.000 -0.272 0.000 0.978 157 Q CA 1.200 56.872 55.803 -0.218 0.000 0.833 157 Q CB -0.038 28.549 28.738 -0.253 0.000 0.895 157 Q HN 0.330 nan 8.270 nan 0.000 0.427 158 L N 0.179 121.191 121.223 -0.352 0.000 2.042 158 L HA -0.202 4.138 4.340 0.000 0.000 0.210 158 L C 2.513 179.273 176.870 -0.183 0.000 1.076 158 L CA 0.998 55.654 54.840 -0.307 0.000 0.749 158 L CB -0.720 41.162 42.059 -0.295 0.000 0.893 158 L HN 0.248 nan 8.230 nan 0.000 0.432 159 A N -0.010 122.718 122.820 -0.153 0.000 1.902 159 A HA -0.225 4.095 4.320 0.000 0.000 0.217 159 A C 2.155 179.686 177.584 -0.089 0.000 1.181 159 A CA 1.634 53.607 52.037 -0.106 0.000 0.623 159 A CB -0.452 18.492 19.000 -0.093 0.000 0.818 159 A HN 0.444 nan 8.150 nan 0.000 0.443 160 E N -0.036 120.108 120.200 -0.095 0.000 2.085 160 E HA -0.228 4.122 4.350 0.000 0.000 0.194 160 E C 2.039 178.599 176.600 -0.067 0.000 0.994 160 E CA 1.558 57.914 56.400 -0.073 0.000 0.801 160 E CB -0.182 29.475 29.700 -0.071 0.000 0.743 160 E HN 0.628 nan 8.360 nan 0.000 0.453 161 K N 0.395 120.744 120.400 -0.085 0.000 2.097 161 K HA -0.084 4.236 4.320 0.000 0.000 0.205 161 K C 2.227 178.792 176.600 -0.058 0.000 1.050 161 K CA 0.975 57.220 56.287 -0.070 0.000 0.938 161 K CB -0.088 32.361 32.500 -0.085 0.000 0.718 161 K HN -0.004 nan 8.250 nan 0.000 0.442 162 V N 1.887 121.762 119.914 -0.066 0.000 2.343 162 V HA -0.268 3.852 4.120 0.000 0.000 0.247 162 V C 2.540 178.610 176.094 -0.041 0.000 1.051 162 V CA 1.718 63.987 62.300 -0.052 0.000 1.036 162 V CB -0.479 31.311 31.823 -0.055 0.000 0.654 162 V HN 0.389 nan 8.190 nan 0.000 0.451 163 Q N -0.212 119.563 119.800 -0.042 0.000 2.096 163 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 163 Q C 2.198 178.181 176.000 -0.028 0.000 0.982 163 Q CA 1.930 57.713 55.803 -0.033 0.000 0.850 163 Q CB -0.073 28.644 28.738 -0.034 0.000 0.901 163 Q HN 0.707 nan 8.270 nan 0.000 0.422 164 Q N -1.251 118.531 119.800 -0.030 0.000 2.515 164 Q HA 0.047 4.387 4.340 0.000 0.000 0.212 164 Q C 0.900 176.887 176.000 -0.022 0.000 0.970 164 Q CA 0.558 56.346 55.803 -0.024 0.000 0.941 164 Q CB 0.323 29.047 28.738 -0.024 0.000 0.998 164 Q HN 0.619 nan 8.270 nan 0.000 0.518 165 G N 0.977 109.762 108.800 -0.025 0.000 2.148 165 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 165 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 165 G C 0.242 175.130 174.900 -0.021 0.000 0.981 165 G CA 0.449 45.536 45.100 -0.022 0.000 0.670 165 G HN 0.453 nan 8.290 nan 0.000 0.528 166 N N -0.640 118.045 118.700 -0.025 0.000 2.268 166 N HA 0.486 5.226 4.740 0.000 0.000 0.204 166 N C -0.143 175.351 175.510 -0.026 0.000 1.124 166 N CA 0.348 53.384 53.050 -0.023 0.000 0.838 166 N CB 0.785 39.259 38.487 -0.022 0.000 0.994 166 N HN 0.542 nan 8.380 nan 0.000 0.489 167 L N 0.250 121.454 121.223 -0.032 0.000 2.588 167 L HA 0.340 4.680 4.340 0.000 0.000 0.263 167 L C -1.737 175.113 176.870 -0.033 0.000 0.935 167 L CA -0.610 54.209 54.840 -0.035 0.000 0.891 167 L CB 1.541 43.569 42.059 -0.052 0.000 1.318 167 L HN -0.128 nan 8.230 nan 0.000 0.409 168 Q N 5.366 125.150 119.800 -0.026 0.000 2.259 168 Q HA 0.386 4.726 4.340 0.000 0.000 0.249 168 Q C -1.932 174.052 176.000 -0.026 0.000 0.914 168 Q CA -2.011 53.778 55.803 -0.023 0.000 0.904 168 Q CB 1.431 30.159 28.738 -0.016 0.000 1.213 168 Q HN 0.440 nan 8.270 nan 0.000 0.428 169 P HA -0.178 nan 4.420 nan 0.000 0.217 169 P C 0.211 177.499 177.300 -0.020 0.000 1.148 169 P CA 1.362 64.445 63.100 -0.027 0.000 0.828 169 P CB 0.347 32.033 31.700 -0.023 0.000 0.783 170 D N -0.908 119.483 120.400 -0.014 0.000 2.312 170 D HA -0.122 4.518 4.640 0.000 0.000 0.211 170 D C 1.513 177.809 176.300 -0.006 0.000 0.964 170 D CA 0.845 54.841 54.000 -0.008 0.000 0.877 170 D CB -0.182 40.614 40.800 -0.006 0.000 0.924 170 D HN 0.445 nan 8.370 nan 0.000 0.515 171 Q N 0.210 120.004 119.800 -0.011 0.000 2.392 171 Q HA 0.166 4.506 4.340 0.000 0.000 0.203 171 Q C 0.674 176.668 176.000 -0.010 0.000 0.917 171 Q CA 0.048 55.846 55.803 -0.009 0.000 0.939 171 Q CB 0.810 29.541 28.738 -0.012 0.000 1.063 171 Q HN 0.284 nan 8.270 nan 0.000 0.516 172 I N 3.297 123.856 120.570 -0.017 0.000 2.452 172 I HA 0.022 4.192 4.170 0.000 0.000 0.287 172 I C -0.236 175.883 176.117 0.003 0.000 1.079 172 I CA -0.267 61.020 61.300 -0.022 0.000 1.387 172 I CB 0.299 38.273 38.000 -0.043 0.000 1.404 172 I HN 0.116 nan 8.210 nan 0.000 0.522 173 D N 3.675 124.087 120.400 0.019 0.000 2.592 173 D HA 0.201 4.841 4.640 0.000 0.000 0.263 173 D C 0.411 176.766 176.300 0.092 0.000 1.132 173 D CA -0.782 53.249 54.000 0.052 0.000 0.996 173 D CB 0.708 41.537 40.800 0.048 0.000 1.442 173 D HN 0.418 nan 8.370 nan 0.000 0.486 174 E N -0.509 119.789 120.200 0.163 0.000 2.114 174 E HA -0.287 4.063 4.350 0.000 0.000 0.199 174 E C 1.199 177.968 176.600 0.281 0.000 1.008 174 E CA 1.714 58.309 56.400 0.324 0.000 0.810 174 E CB 0.070 29.955 29.700 0.307 0.000 0.739 174 E HN 0.549 nan 8.360 nan 0.000 0.456 175 E N 0.942 121.241 120.200 0.166 0.000 2.072 175 E HA -0.169 4.181 4.350 0.000 0.000 0.191 175 E C 1.933 178.568 176.600 0.059 0.000 0.985 175 E CA 1.113 57.585 56.400 0.120 0.000 0.801 175 E CB -0.158 29.589 29.700 0.077 0.000 0.750 175 E HN 0.219 nan 8.360 nan 0.000 0.452 176 M N -0.474 119.151 119.600 0.042 0.000 2.067 176 M HA -0.146 4.334 4.480 0.000 0.000 0.260 176 M C 2.059 178.370 176.300 0.018 0.000 1.069 176 M CA 1.517 56.833 55.300 0.027 0.000 1.117 176 M CB -0.197 32.414 32.600 0.018 0.000 1.334 176 M HN 0.346 nan 8.290 nan 0.000 0.407 177 L N 1.080 122.270 121.223 -0.054 0.000 2.131 177 L HA -0.203 4.137 4.340 0.000 0.000 0.210 177 L C 1.841 178.470 176.870 -0.401 0.000 1.092 177 L CA 2.117 56.821 54.840 -0.226 0.000 0.759 177 L CB -1.112 40.719 42.059 -0.380 0.000 0.903 177 L HN 0.444 nan 8.230 nan 0.000 0.435 178 N N -0.975 117.559 118.700 -0.276 0.000 2.205 178 N HA -0.218 4.522 4.740 0.000 0.000 0.186 178 N C 1.712 177.076 175.510 -0.244 0.000 1.015 178 N CA 1.129 54.078 53.050 -0.167 0.000 0.862 178 N CB -0.096 38.589 38.487 0.329 0.000 0.986 178 N HN 0.393 nan 8.380 nan 0.000 0.429 179 Q N -0.614 118.983 119.800 -0.339 0.000 2.500 179 Q HA -0.064 4.276 4.340 0.000 0.000 0.213 179 Q C 0.257 175.548 176.000 -1.182 0.000 0.974 179 Q CA 0.848 56.175 55.803 -0.792 0.000 0.918 179 Q CB -0.073 28.319 28.738 -0.578 0.000 0.980 179 Q HN 0.682 nan 8.270 nan 0.000 0.505 180 H N -0.727 118.054 119.070 -0.482 0.000 2.512 180 H HA 0.221 4.777 4.556 -0.000 0.000 0.276 180 H C 0.220 175.388 175.328 -0.267 0.000 1.126 180 H CA -0.108 55.737 56.048 -0.338 0.000 1.060 180 H CB 0.682 30.273 29.762 -0.285 0.000 1.646 180 H HN -0.033 nan 8.280 nan 0.000 0.571 181 V N -1.781 118.035 119.914 -0.163 0.000 2.815 181 V HA 0.391 4.511 4.120 0.000 0.000 0.314 181 V C 0.771 176.944 176.094 0.133 0.000 1.064 181 V CA -1.182 61.053 62.300 -0.108 0.000 0.952 181 V CB 1.454 33.084 31.823 -0.322 0.000 1.020 181 V HN 0.108 nan 8.190 nan 0.000 0.439 182 C N 5.036 124.394 119.300 0.096 0.000 2.597 182 C HA 0.235 4.695 4.460 0.000 0.000 0.412 182 C C 1.625 176.670 174.990 0.092 0.000 1.348 182 C CA 0.602 59.693 59.018 0.121 0.000 1.769 182 C CB -0.986 26.874 27.740 0.200 0.000 2.641 182 C HN 1.110 nan 8.230 nan 0.000 0.612 183 M N 1.225 120.824 119.600 -0.002 0.000 2.899 183 M HA -0.200 4.280 4.480 0.000 0.000 0.195 183 M C 1.276 177.559 176.300 -0.028 0.000 0.603 183 M CA 1.237 56.523 55.300 -0.023 0.000 0.712 183 M CB -1.835 30.818 32.600 0.088 0.000 2.569 183 M HN 1.026 nan 8.290 nan 0.000 0.406 184 H N 0.806 119.900 119.070 0.040 0.000 2.521 184 H HA -0.033 4.523 4.556 -0.000 0.000 0.286 184 H C 1.606 176.952 175.328 0.031 0.000 1.034 184 H CA 1.464 57.537 56.048 0.041 0.000 1.278 184 H CB -0.283 29.476 29.762 -0.005 0.000 1.386 184 H HN 0.776 nan 8.280 nan 0.000 0.567 185 E N 1.671 121.674 120.200 -0.328 0.000 2.371 185 E HA 0.052 4.402 4.350 0.000 0.000 0.194 185 E C 0.716 177.284 176.600 -0.054 0.000 1.012 185 E CA -0.039 56.273 56.400 -0.146 0.000 0.860 185 E CB 0.081 29.641 29.700 -0.233 0.000 0.811 185 E HN 0.450 nan 8.360 nan 0.000 0.502 186 L N 0.872 122.075 121.223 -0.034 0.000 2.365 186 L HA 0.530 4.870 4.340 0.000 0.000 0.267 186 L C 0.484 177.395 176.870 0.067 0.000 1.033 186 L CA -1.123 53.715 54.840 -0.003 0.000 0.802 186 L CB 1.006 43.043 42.059 -0.037 0.000 1.267 186 L HN -0.076 nan 8.230 nan 0.000 0.457 187 A N 1.254 124.110 122.820 0.060 0.000 2.587 187 A HA 0.231 4.551 4.320 0.000 0.000 0.235 187 A C -2.282 175.427 177.584 0.208 0.000 1.044 187 A CA -0.540 51.560 52.037 0.105 0.000 0.754 187 A CB -0.944 18.101 19.000 0.075 0.000 0.968 187 A HN 0.394 nan 8.150 nan 0.000 0.509 188 P HA 0.184 nan 4.420 nan 0.000 0.268 188 P C -0.410 176.908 177.300 0.031 0.000 1.205 188 P CA -0.265 62.895 63.100 0.100 0.000 0.771 188 P CB 0.481 32.232 31.700 0.085 0.000 0.858 189 V N 3.855 123.663 119.914 -0.178 0.000 2.493 189 V HA -0.048 4.072 4.120 0.000 0.000 0.292 189 V C 1.143 177.157 176.094 -0.135 0.000 1.016 189 V CA 1.120 63.186 62.300 -0.391 0.000 1.097 189 V CB 0.035 31.559 31.823 -0.498 0.000 0.947 189 V HN 0.615 nan 8.190 nan 0.000 0.479 190 D N 3.099 123.427 120.400 -0.120 0.000 2.379 190 D HA 0.169 4.810 4.640 0.000 0.000 0.218 190 D C 0.102 176.360 176.300 -0.071 0.000 1.006 190 D CA 0.475 54.432 54.000 -0.073 0.000 0.893 190 D CB 1.043 41.633 40.800 -0.351 0.000 1.019 190 D HN 0.358 nan 8.370 nan 0.000 0.503 191 L N 0.972 122.107 121.223 -0.147 0.000 2.470 191 L HA 0.366 4.706 4.340 0.000 0.000 0.268 191 L C -1.603 175.233 176.870 -0.057 0.000 0.964 191 L CA -0.717 54.080 54.840 -0.072 0.000 0.839 191 L CB 2.335 44.300 42.059 -0.156 0.000 1.276 191 L HN -0.357 nan 8.230 nan 0.000 0.403 192 V N 6.358 126.249 119.914 -0.038 0.000 2.384 192 V HA 0.536 4.656 4.120 0.000 0.000 0.287 192 V C 0.007 176.069 176.094 -0.053 0.000 1.020 192 V CA -0.346 61.933 62.300 -0.035 0.000 0.850 192 V CB 1.568 33.372 31.823 -0.031 0.000 0.987 192 V HN 0.626 nan 8.190 nan 0.000 0.436 193 I N 5.178 125.716 120.570 -0.053 0.000 2.404 193 I HA 0.604 4.774 4.170 0.000 0.000 0.293 193 I C 0.008 176.085 176.117 -0.066 0.000 0.992 193 I CA -0.591 60.679 61.300 -0.049 0.000 1.149 193 I CB 1.715 39.612 38.000 -0.172 0.000 1.315 193 I HN 0.553 nan 8.210 nan 0.000 0.446 194 R N 4.649 125.162 120.500 0.021 0.000 2.451 194 R HA 0.444 4.784 4.340 0.000 0.000 0.307 194 R C -0.431 175.955 176.300 0.142 0.000 0.965 194 R CA -0.396 55.759 56.100 0.091 0.000 0.865 194 R CB 1.392 31.865 30.300 0.289 0.000 1.174 194 R HN 0.811 nan 8.270 nan 0.000 0.455 195 T N 0.381 114.970 114.554 0.058 0.000 2.824 195 T HA 0.578 4.928 4.350 0.000 0.000 0.277 195 T C 1.087 175.881 174.700 0.157 0.000 0.975 195 T CA 0.300 62.485 62.100 0.141 0.000 0.966 195 T CB 1.611 70.584 68.868 0.174 0.000 1.054 195 T HN 0.834 nan 8.240 nan 0.000 0.533 196 G N -0.656 108.248 108.800 0.173 0.000 2.232 196 G HA2 0.167 4.127 3.960 0.000 0.000 0.226 196 G HA3 0.167 4.127 3.960 0.000 0.000 0.226 196 G C 1.164 176.127 174.900 0.105 0.000 0.996 196 G CA 0.543 45.724 45.100 0.136 0.000 0.626 196 G HN 2.325 nan 8.290 nan 0.000 0.509 197 G N -0.810 108.065 108.800 0.125 0.000 2.279 197 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 197 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 197 G C 0.134 174.992 174.900 -0.070 0.000 1.015 197 G CA 0.891 46.025 45.100 0.056 0.000 0.621 197 G HN 1.044 nan 8.290 nan 0.000 0.506 198 E N 0.901 121.087 120.200 -0.023 0.000 2.383 198 E HA 0.415 4.765 4.350 0.000 0.000 0.264 198 E C 0.003 176.564 176.600 -0.064 0.000 1.050 198 E CA -0.113 56.223 56.400 -0.107 0.000 0.896 198 E CB 0.200 29.887 29.700 -0.023 0.000 0.982 198 E HN 0.688 nan 8.360 nan 0.000 0.424 199 H N 2.429 121.279 119.070 -0.366 0.000 2.375 199 H HA 0.367 4.923 4.556 0.000 0.000 0.230 199 H C -0.134 174.874 175.328 -0.534 0.000 1.511 199 H CA -0.365 55.132 56.048 -0.919 0.000 1.215 199 H CB 0.362 29.587 29.762 -0.895 0.000 1.580 199 H HN 0.043 nan 8.280 nan 0.000 0.537 200 R N 0.175 120.647 120.500 -0.047 0.000 2.739 200 R HA 0.249 4.589 4.340 0.000 0.000 0.271 200 R C -0.073 176.376 176.300 0.249 0.000 1.010 200 R CA -0.895 55.267 56.100 0.104 0.000 0.897 200 R CB 1.432 31.771 30.300 0.065 0.000 1.236 200 R HN 0.114 nan 8.270 nan 0.000 0.466 201 I N 0.544 121.248 120.570 0.223 0.000 2.716 201 I HA -0.018 4.152 4.170 0.000 0.000 0.259 201 I C 0.301 176.547 176.117 0.214 0.000 1.172 201 I CA 0.864 62.303 61.300 0.232 0.000 1.478 201 I CB -0.727 37.375 38.000 0.169 0.000 1.104 201 I HN 0.705 nan 8.210 nan 0.000 0.439 202 S N 2.397 118.201 115.700 0.172 0.000 3.628 202 S HA -0.255 4.215 4.470 0.000 0.000 0.373 202 S C 0.717 175.431 174.600 0.190 0.000 0.968 202 S CA 0.848 59.153 58.200 0.174 0.000 1.215 202 S CB -1.763 61.561 63.200 0.205 0.000 0.912 202 S HN 0.649 nan 8.310 nan 0.000 0.495 203 N N -1.044 117.747 118.700 0.151 0.000 2.708 203 N HA -0.198 4.542 4.740 0.000 0.000 0.249 203 N C -0.168 175.437 175.510 0.159 0.000 1.097 203 N CA 1.372 54.504 53.050 0.137 0.000 0.710 203 N CB -1.237 37.328 38.487 0.130 0.000 1.032 203 N HN 0.595 nan 8.380 nan 0.000 0.551 204 F N 0.565 120.455 119.950 -0.099 0.000 2.192 204 F HA 0.506 5.033 4.527 0.000 0.000 0.269 204 F C 0.769 176.592 175.800 0.039 0.000 0.946 204 F CA -0.879 56.942 58.000 -0.298 0.000 1.139 204 F CB -0.261 38.456 39.000 -0.472 0.000 1.877 204 F HN 0.004 nan 8.300 nan 0.000 0.571 205 L N 2.407 123.145 121.223 -0.808 0.000 2.559 205 L HA -0.072 4.268 4.340 0.000 0.000 0.282 205 L C 0.568 177.349 176.870 -0.148 0.000 1.232 205 L CA 0.274 54.856 54.840 -0.430 0.000 0.885 205 L CB -0.237 41.389 42.059 -0.721 0.000 1.131 205 L HN 0.602 nan 8.230 nan 0.000 0.498 206 L N 2.164 123.381 121.223 -0.010 0.000 2.738 206 L HA 0.017 4.357 4.340 0.000 0.000 0.175 206 L C 1.866 178.750 176.870 0.024 0.000 1.125 206 L CA 0.130 54.979 54.840 0.015 0.000 0.857 206 L CB -0.504 41.591 42.059 0.060 0.000 1.300 206 L HN 0.801 nan 8.230 nan 0.000 0.499 207 W N 2.277 123.540 121.300 -0.062 0.000 2.318 207 W HA -0.270 4.390 4.660 0.000 0.000 0.313 207 W C 1.813 178.291 176.519 -0.068 0.000 1.221 207 W CA 2.060 59.371 57.345 -0.056 0.000 1.266 207 W CB -0.040 29.398 29.460 -0.035 0.000 1.150 207 W HN 0.294 nan 8.180 nan 0.000 0.496 208 Q N 0.330 120.186 119.800 0.093 0.000 2.436 208 Q HA -0.060 4.280 4.340 0.000 0.000 0.209 208 Q C 1.835 177.754 176.000 -0.135 0.000 0.965 208 Q CA 1.535 57.331 55.803 -0.013 0.000 0.910 208 Q CB -0.531 28.202 28.738 -0.009 0.000 0.980 208 Q HN 0.622 nan 8.270 nan 0.000 0.491 209 I N -4.372 116.098 120.570 -0.168 0.000 3.904 209 I HA 0.410 4.580 4.170 0.000 0.000 0.333 209 I C 1.479 177.465 176.117 -0.218 0.000 1.361 209 I CA -0.025 61.175 61.300 -0.166 0.000 1.116 209 I CB -0.018 37.899 38.000 -0.139 0.000 1.028 209 I HN -0.050 nan 8.210 nan 0.000 0.398 210 A N 1.629 124.240 122.820 -0.349 0.000 1.971 210 A HA -0.230 4.090 4.320 0.000 0.000 0.222 210 A C 1.585 178.715 177.584 -0.757 0.000 1.182 210 A CA 2.017 53.682 52.037 -0.620 0.000 0.649 210 A CB -0.853 17.608 19.000 -0.898 0.000 0.818 210 A HN 0.697 nan 8.150 nan 0.000 0.458 211 Y N -1.796 118.454 120.300 -0.083 0.000 2.527 211 Y HA 0.568 5.118 4.550 0.000 0.000 0.247 211 Y C 1.173 177.074 175.900 0.002 0.000 1.138 211 Y CA -0.696 57.381 58.100 -0.038 0.000 1.228 211 Y CB -0.303 38.136 38.460 -0.035 0.000 1.252 211 Y HN 0.320 nan 8.280 nan 0.000 0.531 212 A N 0.829 123.680 122.820 0.052 0.000 2.407 212 A HA 0.258 4.578 4.320 0.000 0.000 0.248 212 A C 0.174 177.812 177.584 0.091 0.000 1.082 212 A CA -0.339 51.743 52.037 0.074 0.000 0.785 212 A CB 0.143 19.136 19.000 -0.013 0.000 1.020 212 A HN 0.323 nan 8.150 nan 0.000 0.489 213 E N 0.953 121.261 120.200 0.180 0.000 2.360 213 E HA 0.410 4.760 4.350 0.000 0.000 0.269 213 E C -1.106 175.536 176.600 0.070 0.000 1.022 213 E CA 0.213 56.716 56.400 0.172 0.000 0.887 213 E CB 0.275 30.198 29.700 0.372 0.000 0.990 213 E HN 0.462 nan 8.360 nan 0.000 0.426 214 L N 5.133 126.353 121.223 -0.006 0.000 2.333 214 L HA 0.407 4.747 4.340 0.000 0.000 0.280 214 L C -1.104 175.600 176.870 -0.276 0.000 1.004 214 L CA -1.059 53.664 54.840 -0.194 0.000 0.820 214 L CB 1.070 42.987 42.059 -0.238 0.000 1.247 214 L HN 0.631 nan 8.230 nan 0.000 0.416 215 Y N 3.881 123.866 120.300 -0.525 0.000 2.332 215 Y HA 0.542 5.092 4.550 -0.000 0.000 0.326 215 Y C -1.220 174.412 175.900 -0.447 0.000 0.978 215 Y CA -0.709 57.164 58.100 -0.379 0.000 1.205 215 Y CB 0.984 39.377 38.460 -0.112 0.000 1.131 215 Y HN 0.295 nan 8.280 nan 0.000 0.462 216 F N 3.445 123.192 119.950 -0.339 0.000 2.436 216 F HA 0.614 5.141 4.527 -0.000 0.000 0.340 216 F C 0.351 175.988 175.800 -0.272 0.000 1.113 216 F CA -0.677 57.202 58.000 -0.202 0.000 1.022 216 F CB 2.115 40.975 39.000 -0.234 0.000 1.128 216 F HN 0.325 nan 8.300 nan 0.000 0.466 217 T N 1.019 115.670 114.554 0.162 0.000 2.909 217 T HA 0.287 4.637 4.350 0.000 0.000 0.299 217 T C 0.165 174.991 174.700 0.209 0.000 1.073 217 T CA -0.566 61.628 62.100 0.156 0.000 0.999 217 T CB 1.249 70.287 68.868 0.283 0.000 1.098 217 T HN 0.518 nan 8.240 nan 0.000 0.477 218 D N 1.370 121.874 120.400 0.173 0.000 2.277 218 D HA 0.088 4.728 4.640 0.000 0.000 0.208 218 D C 0.855 177.251 176.300 0.161 0.000 0.962 218 D CA 0.522 54.610 54.000 0.146 0.000 0.865 218 D CB -0.015 40.850 40.800 0.109 0.000 0.939 218 D HN 0.349 nan 8.370 nan 0.000 0.510 219 V N 2.304 122.334 119.914 0.194 0.000 2.644 219 V HA -0.097 4.023 4.120 0.000 0.000 0.305 219 V C 0.881 177.112 176.094 0.228 0.000 1.053 219 V CA 0.043 62.468 62.300 0.208 0.000 1.186 219 V CB 0.165 32.138 31.823 0.249 0.000 0.895 219 V HN 0.075 nan 8.190 nan 0.000 0.490 220 L N 4.895 126.247 121.223 0.215 0.000 2.417 220 L HA 0.103 4.443 4.340 0.000 0.000 0.268 220 L C 1.457 178.430 176.870 0.172 0.000 1.158 220 L CA -0.139 54.834 54.840 0.222 0.000 0.819 220 L CB 0.442 42.679 42.059 0.297 0.000 1.112 220 L HN 0.852 nan 8.230 nan 0.000 0.458 221 W N 3.835 125.138 121.300 0.006 0.000 2.302 221 W HA -0.168 4.492 4.660 -0.000 0.000 0.320 221 W C -0.806 175.644 176.519 -0.115 0.000 1.241 221 W CA 1.772 59.082 57.345 -0.058 0.000 1.264 221 W CB -1.061 28.331 29.460 -0.113 0.000 1.154 221 W HN 0.494 nan 8.180 nan 0.000 0.483 222 P HA -0.174 nan 4.420 nan 0.000 0.217 222 P C 0.852 177.763 177.300 -0.649 0.000 1.148 222 P CA 2.262 64.840 63.100 -0.871 0.000 0.828 222 P CB -0.333 30.392 31.700 -1.624 0.000 0.783 223 D N -2.202 117.991 120.400 -0.345 0.000 2.348 223 D HA -0.001 4.639 4.640 0.000 0.000 0.211 223 D C 0.399 176.614 176.300 -0.143 0.000 0.998 223 D CA 0.044 53.975 54.000 -0.116 0.000 0.873 223 D CB -0.440 40.422 40.800 0.103 0.000 0.925 223 D HN 0.180 nan 8.370 nan 0.000 0.524 224 F N 3.054 122.771 119.950 -0.389 0.000 2.533 224 F HA 0.092 4.619 4.527 0.000 0.000 0.378 224 F C 0.558 176.132 175.800 -0.378 0.000 1.070 224 F CA -0.513 57.276 58.000 -0.352 0.000 1.172 224 F CB 0.378 39.120 39.000 -0.430 0.000 1.085 224 F HN -0.148 nan 8.300 nan 0.000 0.552 225 D N 2.757 122.739 120.400 -0.696 0.000 2.723 225 D HA 0.216 4.856 4.640 0.000 0.000 0.247 225 D C 0.678 176.615 176.300 -0.606 0.000 1.134 225 D CA -0.407 53.292 54.000 -0.501 0.000 1.099 225 D CB 0.237 40.863 40.800 -0.290 0.000 1.287 225 D HN 0.387 nan 8.370 nan 0.000 0.634 226 E N -0.752 119.204 120.200 -0.406 0.000 2.118 226 E HA -0.217 4.133 4.350 0.000 0.000 0.195 226 E C 1.824 178.112 176.600 -0.520 0.000 0.992 226 E CA 1.643 57.722 56.400 -0.535 0.000 0.804 226 E CB -0.095 29.511 29.700 -0.156 0.000 0.741 226 E HN 0.541 nan 8.360 nan 0.000 0.458 227 Q N 0.226 119.833 119.800 -0.323 0.000 2.123 227 Q HA -0.168 4.172 4.340 0.000 0.000 0.199 227 Q C 1.270 177.113 176.000 -0.262 0.000 0.966 227 Q CA 1.284 56.960 55.803 -0.211 0.000 0.845 227 Q CB 0.191 28.851 28.738 -0.131 0.000 0.907 227 Q HN 0.246 nan 8.270 nan 0.000 0.439 228 D N -0.097 120.029 120.400 -0.456 0.000 2.117 228 D HA -0.152 4.488 4.640 0.000 0.000 0.197 228 D C 1.580 177.616 176.300 -0.440 0.000 0.987 228 D CA 0.772 54.464 54.000 -0.514 0.000 0.829 228 D CB -0.194 39.977 40.800 -1.049 0.000 0.961 228 D HN 0.220 nan 8.370 nan 0.000 0.460 229 F N 1.880 121.319 119.950 -0.852 0.000 2.134 229 F HA -0.109 4.418 4.527 0.000 0.000 0.299 229 F C 2.381 178.030 175.800 -0.251 0.000 1.097 229 F CA 1.129 58.882 58.000 -0.412 0.000 1.264 229 F CB -0.336 38.231 39.000 -0.722 0.000 1.001 229 F HN -0.058 nan 8.300 nan 0.000 0.479 230 E N -0.565 119.597 120.200 -0.063 0.000 2.072 230 E HA -0.100 4.250 4.350 0.000 0.000 0.191 230 E C 2.523 179.161 176.600 0.063 0.000 0.985 230 E CA 1.142 57.594 56.400 0.087 0.000 0.801 230 E CB -0.695 29.057 29.700 0.086 0.000 0.750 230 E HN 0.409 nan 8.360 nan 0.000 0.452 231 G N 0.877 109.686 108.800 0.014 0.000 2.476 231 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 231 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 231 G C 1.681 176.555 174.900 -0.043 0.000 1.164 231 G CA 1.225 46.352 45.100 0.045 0.000 0.768 231 G HN 0.445 nan 8.290 nan 0.000 0.560 232 A N 0.532 123.207 122.820 -0.241 0.000 1.883 232 A HA 0.033 4.353 4.320 0.000 0.000 0.217 232 A C 2.487 179.968 177.584 -0.172 0.000 1.186 232 A CA 1.520 53.144 52.037 -0.687 0.000 0.624 232 A CB -0.466 18.158 19.000 -0.628 0.000 0.822 232 A HN 0.375 nan 8.150 nan 0.000 0.444 233 L N -0.367 120.896 121.223 0.066 0.000 2.046 233 L HA -0.228 4.112 4.340 0.000 0.000 0.208 233 L C 2.407 179.378 176.870 0.170 0.000 1.077 233 L CA 1.325 56.260 54.840 0.160 0.000 0.747 233 L CB -0.730 41.434 42.059 0.175 0.000 0.896 233 L HN 0.372 nan 8.230 nan 0.000 0.432 234 N N 0.420 119.186 118.700 0.110 0.000 2.069 234 N HA -0.188 4.552 4.740 0.000 0.000 0.191 234 N C 1.885 177.465 175.510 0.117 0.000 1.031 234 N CA 1.695 54.809 53.050 0.106 0.000 0.852 234 N CB -0.414 38.127 38.487 0.089 0.000 1.018 234 N HN 0.333 nan 8.380 nan 0.000 0.423 235 A N 0.424 123.315 122.820 0.120 0.000 1.940 235 A HA -0.158 4.162 4.320 0.000 0.000 0.219 235 A C 2.149 179.829 177.584 0.159 0.000 1.176 235 A CA 1.098 53.239 52.037 0.175 0.000 0.631 235 A CB -0.934 18.267 19.000 0.335 0.000 0.814 235 A HN 0.316 nan 8.150 nan 0.000 0.446 236 F N 0.964 120.931 119.950 0.029 0.000 2.075 236 F HA -0.039 4.488 4.527 0.000 0.000 0.297 236 F C 2.533 178.356 175.800 0.038 0.000 1.113 236 F CA 1.335 59.356 58.000 0.036 0.000 1.218 236 F CB -0.593 38.426 39.000 0.031 0.000 0.984 236 F HN 0.237 nan 8.300 nan 0.000 0.472 237 A N 0.164 123.052 122.820 0.113 0.000 2.032 237 A HA -0.242 4.078 4.320 0.000 0.000 0.221 237 A C 1.567 179.101 177.584 -0.082 0.000 1.165 237 A CA 1.954 53.993 52.037 0.002 0.000 0.645 237 A CB -0.872 18.181 19.000 0.089 0.000 0.807 237 A HN 0.564 nan 8.150 nan 0.000 0.453 238 N N -0.099 118.570 118.700 -0.052 0.000 2.276 238 N HA 0.043 4.783 4.740 0.000 0.000 0.212 238 N C 0.293 175.755 175.510 -0.080 0.000 1.127 238 N CA 0.091 53.114 53.050 -0.044 0.000 0.834 238 N CB 0.011 38.504 38.487 0.010 0.000 1.014 238 N HN 0.756 nan 8.380 nan 0.000 0.491 239 R N 0.219 120.613 120.500 -0.177 0.000 2.490 239 R HA 0.361 4.701 4.340 0.000 0.000 0.278 239 R C 0.063 176.278 176.300 -0.142 0.000 1.069 239 R CA -0.411 55.590 56.100 -0.164 0.000 1.080 239 R CB 1.459 31.601 30.300 -0.264 0.000 1.030 239 R HN 0.054 nan 8.270 nan 0.000 0.491 240 E N 0.000 120.149 120.200 -0.085 0.000 2.725 240 E HA 0.000 4.350 4.350 0.000 0.000 0.291 240 E CA 0.000 56.362 56.400 -0.062 0.000 0.976 240 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440