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 2fmx_1_A DATA FIRST_RESID 13 DATA SEQUENCE SSVLQFLGLY KKTGKLVFLG LDNAGKTTLL HMLKDDRLGQ HVPTLHPTSE DATA SEQUENCE ELTIAGMTFT TFDLGXXXXX XRVWKNYLPA INGIVFLVDC ADHERLLESK DATA SEQUENCE EELDSLMTDE TIANVPILIL GNKIDRPEAI SEERLREMFG LYGQTTGKGS DATA SEQUENCE VSLKELNARP LEVFMCSVLK RQGYGEGFRW MAQYID 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.463 174.600 -0.229 0.000 1.055 13 S CA 0.000 58.119 58.200 -0.134 0.000 1.107 13 S CB 0.000 63.209 63.200 0.014 0.000 0.593 14 S N 3.578 119.188 115.700 -0.151 0.000 2.419 14 S HA -0.080 4.257 4.470 -0.221 0.000 0.233 14 S C 1.775 176.349 174.600 -0.045 0.000 1.016 14 S CA 1.496 59.626 58.200 -0.118 0.000 0.974 14 S CB -0.618 62.525 63.200 -0.095 0.000 0.786 14 S HN 0.703 nan 8.310 nan 0.000 0.492 15 V N 1.570 121.464 119.914 -0.032 0.000 2.261 15 V HA -0.112 3.875 4.120 -0.221 0.000 0.246 15 V C 2.536 178.684 176.094 0.089 0.000 1.047 15 V CA 1.599 63.909 62.300 0.017 0.000 1.015 15 V CB -0.818 30.993 31.823 -0.019 0.000 0.642 15 V HN 0.368 nan 8.190 nan 0.000 0.446 16 L N -0.354 120.923 121.223 0.089 0.000 2.083 16 L HA -0.178 4.029 4.340 -0.221 0.000 0.209 16 L C 2.524 179.478 176.870 0.140 0.000 1.083 16 L CA 1.747 56.691 54.840 0.173 0.000 0.752 16 L CB -1.022 41.208 42.059 0.285 0.000 0.899 16 L HN 0.403 nan 8.230 nan 0.000 0.433 17 Q N -1.992 117.820 119.800 0.019 0.000 2.084 17 Q HA -0.241 3.966 4.340 -0.221 0.000 0.202 17 Q C 2.207 178.256 176.000 0.082 0.000 0.978 17 Q CA 1.637 57.453 55.803 0.021 0.000 0.844 17 Q CB -0.342 28.326 28.738 -0.117 0.000 0.898 17 Q HN 0.430 nan 8.270 nan 0.000 0.426 18 F N 1.110 121.032 119.950 -0.046 0.000 2.171 18 F HA -0.141 4.253 4.527 -0.222 0.000 0.300 18 F C 1.518 177.307 175.800 -0.019 0.000 1.090 18 F CA 1.203 59.174 58.000 -0.047 0.000 1.293 18 F CB 0.050 39.002 39.000 -0.080 0.000 1.013 18 F HN -0.048 nan 8.300 nan 0.000 0.486 19 L N -0.317 120.873 121.223 -0.055 0.000 2.591 19 L HA 0.239 4.446 4.340 -0.221 0.000 0.228 19 L C 1.693 178.584 176.870 0.035 0.000 1.133 19 L CA 0.573 55.365 54.840 -0.081 0.000 0.880 19 L CB -0.935 41.135 42.059 0.019 0.000 1.033 19 L HN 0.380 nan 8.230 nan 0.000 0.450 20 G N 0.662 109.481 108.800 0.030 0.000 2.160 20 G HA2 -0.283 3.544 3.960 -0.221 0.000 0.251 20 G HA3 -0.283 3.544 3.960 -0.221 0.000 0.251 20 G C 0.529 175.492 174.900 0.106 0.000 1.008 20 G CA 0.253 45.384 45.100 0.052 0.000 0.724 20 G HN 0.367 nan 8.290 nan 0.000 0.514 21 L N -0.751 120.574 121.223 0.170 0.000 2.808 21 L HA 0.335 4.542 4.340 -0.221 0.000 0.246 21 L C 1.075 178.078 176.870 0.221 0.000 1.153 21 L CA -0.887 54.068 54.840 0.191 0.000 0.956 21 L CB 0.133 42.354 42.059 0.271 0.000 1.270 21 L HN 0.250 nan 8.230 nan 0.000 0.528 22 Y N 3.072 123.413 120.300 0.068 0.000 2.620 22 Y HA -0.044 4.373 4.550 -0.222 0.000 0.330 22 Y C 1.031 176.953 175.900 0.036 0.000 1.186 22 Y CA -0.064 58.069 58.100 0.056 0.000 1.467 22 Y CB 0.292 38.780 38.460 0.048 0.000 1.262 22 Y HN 0.078 nan 8.280 nan 0.000 0.550 23 K N 1.816 122.033 120.400 -0.305 0.000 3.446 23 K HA -0.247 3.941 4.320 -0.221 0.000 0.312 23 K C -0.480 176.051 176.600 -0.114 0.000 1.329 23 K CA 0.877 56.984 56.287 -0.301 0.000 0.935 23 K CB -1.476 30.805 32.500 -0.366 0.000 1.281 23 K HN 0.736 nan 8.250 nan 0.000 0.457 24 K N 0.440 120.818 120.400 -0.036 0.000 2.118 24 K HA 0.426 4.613 4.320 -0.221 0.000 0.254 24 K C 0.155 176.746 176.600 -0.015 0.000 0.961 24 K CA -0.397 55.880 56.287 -0.017 0.000 0.876 24 K CB 1.898 34.405 32.500 0.012 0.000 1.077 24 K HN 0.031 nan 8.250 nan 0.000 0.440 25 T N 0.211 114.749 114.554 -0.026 0.000 2.841 25 T HA 0.732 4.949 4.350 -0.221 0.000 0.283 25 T C -0.648 174.027 174.700 -0.041 0.000 1.000 25 T CA -0.348 61.731 62.100 -0.034 0.000 0.977 25 T CB 1.144 69.993 68.868 -0.031 0.000 0.979 25 T HN 0.807 nan 8.240 nan 0.000 0.446 26 G N 2.995 111.756 108.800 -0.065 0.000 2.322 26 G HA2 0.469 4.296 3.960 -0.221 0.000 0.295 26 G HA3 0.469 4.296 3.960 -0.221 0.000 0.295 26 G C -2.181 172.653 174.900 -0.111 0.000 1.369 26 G CA -0.903 44.156 45.100 -0.068 0.000 0.821 26 G HN 0.736 nan 8.290 nan 0.000 0.536 27 K N 0.211 120.561 120.400 -0.082 0.000 2.463 27 K HA 0.648 4.835 4.320 -0.221 0.000 0.255 27 K C -0.816 175.775 176.600 -0.016 0.000 0.942 27 K CA -0.522 55.725 56.287 -0.067 0.000 0.814 27 K CB 2.314 34.797 32.500 -0.027 0.000 1.122 27 K HN 0.352 nan 8.250 nan 0.000 0.425 28 L N 2.825 124.040 121.223 -0.013 0.000 2.342 28 L HA 0.647 4.854 4.340 -0.221 0.000 0.271 28 L C -0.307 176.679 176.870 0.193 0.000 1.008 28 L CA -1.448 53.479 54.840 0.144 0.000 0.818 28 L CB 1.866 44.096 42.059 0.286 0.000 1.296 28 L HN 0.337 nan 8.230 nan 0.000 0.427 29 V N -1.720 118.379 119.914 0.309 0.000 2.628 29 V HA 0.581 4.568 4.120 -0.221 0.000 0.306 29 V C -0.907 175.483 176.094 0.494 0.000 1.045 29 V CA -0.605 61.896 62.300 0.335 0.000 0.905 29 V CB 1.873 33.998 31.823 0.504 0.000 0.997 29 V HN 0.380 nan 8.190 nan 0.000 0.436 30 F N 4.343 124.403 119.950 0.182 0.000 2.388 30 F HA 0.764 5.156 4.527 -0.224 0.000 0.358 30 F C -0.014 175.810 175.800 0.039 0.000 1.122 30 F CA -1.569 56.493 58.000 0.103 0.000 1.056 30 F CB 0.946 39.989 39.000 0.072 0.000 1.155 30 F HN 0.379 nan 8.300 nan 0.000 0.461 31 L N 1.914 123.240 121.223 0.171 0.000 2.303 31 L HA 1.031 5.238 4.340 -0.221 0.000 0.266 31 L C 0.297 176.948 176.870 -0.365 0.000 1.011 31 L CA -0.929 53.889 54.840 -0.036 0.000 0.818 31 L CB 2.365 44.454 42.059 0.050 0.000 1.326 31 L HN 0.713 nan 8.230 nan 0.000 0.435 32 G N 0.338 108.866 108.800 -0.453 0.000 2.350 32 G HA2 0.213 4.040 3.960 -0.221 0.000 0.304 32 G HA3 0.213 4.040 3.960 -0.221 0.000 0.304 32 G C -1.479 173.248 174.900 -0.289 0.000 1.421 32 G CA -1.104 43.599 45.100 -0.663 0.000 0.934 32 G HN 0.411 nan 8.290 nan 0.000 0.632 33 L N 1.172 122.281 121.223 -0.190 0.000 2.473 33 L HA 0.245 4.452 4.340 -0.221 0.000 0.268 33 L C 0.863 177.699 176.870 -0.056 0.000 1.215 33 L CA -0.713 54.090 54.840 -0.062 0.000 0.823 33 L CB 0.258 42.319 42.059 0.004 0.000 1.099 33 L HN 0.753 nan 8.230 nan 0.000 0.483 34 D N 1.028 121.422 120.400 -0.011 0.000 2.472 34 D HA -0.100 4.407 4.640 -0.221 0.000 0.237 34 D C 0.424 176.719 176.300 -0.008 0.000 1.141 34 D CA -0.020 53.980 54.000 0.001 0.000 0.875 34 D CB 0.540 41.368 40.800 0.047 0.000 1.192 34 D HN 0.709 nan 8.370 nan 0.000 0.450 35 N N -0.067 118.620 118.700 -0.020 0.000 2.984 35 N HA -0.230 4.377 4.740 -0.221 0.000 0.227 35 N C 0.852 176.345 175.510 -0.029 0.000 0.903 35 N CA 1.317 54.354 53.050 -0.023 0.000 0.995 35 N CB -1.245 37.237 38.487 -0.009 0.000 1.065 35 N HN 0.547 nan 8.380 nan 0.000 0.585 36 A N -0.071 122.721 122.820 -0.046 0.000 2.066 36 A HA 0.490 4.677 4.320 -0.221 0.000 0.218 36 A C 1.817 179.366 177.584 -0.059 0.000 1.157 36 A CA 1.816 53.817 52.037 -0.059 0.000 0.670 36 A CB -0.347 18.584 19.000 -0.116 0.000 0.804 36 A HN 1.496 nan 8.150 nan 0.000 0.453 37 G N -0.414 108.353 108.800 -0.056 0.000 2.151 37 G HA2 -0.195 3.632 3.960 -0.221 0.000 0.140 37 G HA3 -0.195 3.632 3.960 -0.221 0.000 0.140 37 G C 0.796 175.664 174.900 -0.053 0.000 1.020 37 G CA 0.582 45.649 45.100 -0.055 0.000 0.688 37 G HN 0.726 nan 8.290 nan 0.000 0.500 38 K N -0.583 119.800 120.400 -0.028 0.000 2.097 38 K HA 0.012 4.199 4.320 -0.221 0.000 0.205 38 K C 1.991 178.658 176.600 0.112 0.000 1.050 38 K CA 1.752 58.066 56.287 0.044 0.000 0.938 38 K CB -0.438 32.113 32.500 0.084 0.000 0.718 38 K HN 0.147 nan 8.250 nan 0.000 0.442 39 T N 1.296 115.891 114.554 0.068 0.000 2.777 39 T HA -0.086 4.131 4.350 -0.221 0.000 0.266 39 T C 1.835 176.622 174.700 0.144 0.000 1.040 39 T CA 1.912 64.082 62.100 0.118 0.000 1.141 39 T CB -0.397 68.495 68.868 0.040 0.000 0.868 39 T HN 0.388 nan 8.240 nan 0.000 0.444 40 T N 2.590 117.155 114.554 0.019 0.000 2.720 40 T HA -0.066 4.151 4.350 -0.221 0.000 0.268 40 T C 1.894 176.591 174.700 -0.004 0.000 1.037 40 T CA 0.967 63.058 62.100 -0.016 0.000 1.144 40 T CB -0.488 68.347 68.868 -0.056 0.000 0.864 40 T HN 0.128 nan 8.240 nan 0.000 0.444 41 L N 1.066 122.255 121.223 -0.057 0.000 2.017 41 L HA 0.022 4.229 4.340 -0.221 0.000 0.208 41 L C 2.197 179.041 176.870 -0.043 0.000 1.073 41 L CA 1.529 56.258 54.840 -0.186 0.000 0.745 41 L CB -0.948 40.926 42.059 -0.308 0.000 0.894 41 L HN 0.166 nan 8.230 nan 0.000 0.432 42 L N -0.750 120.563 121.223 0.151 0.000 2.042 42 L HA -0.243 3.964 4.340 -0.221 0.000 0.210 42 L C 2.347 179.187 176.870 -0.050 0.000 1.076 42 L CA 1.900 56.808 54.840 0.113 0.000 0.749 42 L CB -0.833 41.274 42.059 0.079 0.000 0.893 42 L HN 0.435 nan 8.230 nan 0.000 0.432 43 H N -1.977 117.070 119.070 -0.039 0.000 2.491 43 H HA -0.022 4.401 4.556 -0.222 0.000 0.290 43 H C 1.957 177.247 175.328 -0.063 0.000 1.050 43 H CA 1.272 57.292 56.048 -0.046 0.000 1.309 43 H CB -0.007 29.735 29.762 -0.034 0.000 1.392 43 H HN 0.233 nan 8.280 nan 0.000 0.554 44 M N -0.331 119.274 119.600 0.009 0.000 2.319 44 M HA -0.047 4.301 4.480 -0.221 0.000 0.265 44 M C 1.810 178.067 176.300 -0.072 0.000 1.068 44 M CA 1.068 56.354 55.300 -0.023 0.000 1.118 44 M CB -0.466 32.125 32.600 -0.014 0.000 1.395 44 M HN 0.323 nan 8.290 nan 0.000 0.435 45 L N -0.761 120.383 121.223 -0.132 0.000 2.179 45 L HA -0.137 4.070 4.340 -0.221 0.000 0.208 45 L C 2.182 178.961 176.870 -0.152 0.000 1.096 45 L CA 0.865 55.588 54.840 -0.195 0.000 0.779 45 L CB -0.565 41.269 42.059 -0.376 0.000 0.922 45 L HN 0.279 nan 8.230 nan 0.000 0.443 46 K N -0.203 120.111 120.400 -0.143 0.000 2.228 46 K HA -0.103 4.084 4.320 -0.221 0.000 0.202 46 K C 0.193 176.750 176.600 -0.071 0.000 1.051 46 K CA 0.698 56.913 56.287 -0.120 0.000 0.960 46 K CB 0.045 32.434 32.500 -0.186 0.000 0.743 46 K HN 0.068 nan 8.250 nan 0.000 0.458 47 D N 1.315 121.683 120.400 -0.054 0.000 2.767 47 D HA -0.139 4.368 4.640 -0.221 0.000 0.239 47 D C -1.383 174.917 176.300 -0.001 0.000 1.103 47 D CA 0.437 54.418 54.000 -0.032 0.000 0.710 47 D CB -1.280 39.493 40.800 -0.045 0.000 1.084 47 D HN 0.160 nan 8.370 nan 0.000 0.435 48 D N -0.724 119.700 120.400 0.039 0.000 2.177 48 D HA 0.353 4.860 4.640 -0.221 0.000 0.247 48 D C 1.189 177.549 176.300 0.100 0.000 1.063 48 D CA -0.555 53.505 54.000 0.101 0.000 0.867 48 D CB 0.762 41.700 40.800 0.231 0.000 1.168 48 D HN -0.020 nan 8.370 nan 0.000 0.445 49 R N 2.136 122.680 120.500 0.073 0.000 2.310 49 R HA 0.205 4.412 4.340 -0.221 0.000 0.202 49 R C 0.181 176.500 176.300 0.031 0.000 0.933 49 R CA 0.158 56.278 56.100 0.033 0.000 1.054 49 R CB -0.369 29.947 30.300 0.026 0.000 0.985 49 R HN 0.497 nan 8.270 nan 0.000 0.489 50 L N -2.125 119.169 121.223 0.117 0.000 2.935 50 L HA 0.372 4.579 4.340 -0.221 0.000 0.214 50 L C 1.635 178.396 176.870 -0.183 0.000 1.574 50 L CA 0.033 55.001 54.840 0.214 0.000 1.628 50 L CB -0.265 42.019 42.059 0.375 0.000 2.455 50 L HN 0.238 nan 8.230 nan 0.000 0.578 51 G N -0.818 107.868 108.800 -0.191 0.000 2.343 51 G HA2 -0.351 3.477 3.960 -0.221 0.000 0.264 51 G HA3 -0.351 3.477 3.960 -0.221 0.000 0.264 51 G C 0.793 175.390 174.900 -0.506 0.000 0.989 51 G CA 0.927 45.502 45.100 -0.875 0.000 0.627 51 G HN 0.642 nan 8.290 nan 0.000 0.549 52 Q N 0.822 120.289 119.800 -0.555 0.000 2.329 52 Q HA 0.172 4.379 4.340 -0.221 0.000 0.208 52 Q C 0.845 176.549 176.000 -0.494 0.000 0.934 52 Q CA 0.042 55.573 55.803 -0.453 0.000 0.951 52 Q CB 0.095 28.595 28.738 -0.398 0.000 1.017 52 Q HN 0.754 nan 8.270 nan 0.000 0.490 53 H N -0.745 118.238 119.070 -0.144 0.000 2.889 53 H HA 0.349 4.772 4.556 -0.222 0.000 0.279 53 H C 0.284 175.554 175.328 -0.096 0.000 1.553 53 H CA -1.033 54.954 56.048 -0.101 0.000 1.593 53 H CB 0.826 30.535 29.762 -0.090 0.000 1.718 53 H HN -0.255 nan 8.280 nan 0.000 0.901 54 V N 1.020 120.979 119.914 0.076 0.000 3.457 54 V HA -0.163 3.824 4.120 -0.221 0.000 0.472 54 V C -1.964 174.106 176.094 -0.039 0.000 0.682 54 V CA -0.084 62.215 62.300 -0.003 0.000 1.992 54 V CB -0.666 31.146 31.823 -0.017 0.000 2.437 54 V HN 0.789 nan 8.190 nan 0.000 0.499 55 P HA 0.162 nan 4.420 nan 0.000 0.236 55 P C 0.967 178.206 177.300 -0.102 0.000 1.174 55 P CA 1.106 64.171 63.100 -0.060 0.000 0.840 55 P CB 0.484 32.160 31.700 -0.041 0.000 0.947 56 T N -1.484 112.986 114.554 -0.141 0.000 3.253 56 T HA 0.164 4.381 4.350 -0.221 0.000 0.299 56 T C -0.014 174.453 174.700 -0.387 0.000 0.927 56 T CA -0.384 61.545 62.100 -0.286 0.000 0.926 56 T CB -0.580 68.165 68.868 -0.204 0.000 1.183 56 T HN -0.120 nan 8.240 nan 0.000 0.557 57 L N 4.736 125.843 121.223 -0.193 0.000 2.838 57 L HA 0.207 4.414 4.340 -0.221 0.000 0.287 57 L C 0.357 177.158 176.870 -0.116 0.000 1.124 57 L CA 0.118 54.891 54.840 -0.111 0.000 1.091 57 L CB -0.450 41.580 42.059 -0.047 0.000 1.448 57 L HN 0.266 nan 8.230 nan 0.000 0.455 58 H N 5.648 124.730 119.070 0.019 0.000 2.730 58 H HA 0.128 4.551 4.556 -0.222 0.000 0.376 58 H C -1.742 173.606 175.328 0.032 0.000 1.299 58 H CA -1.236 54.827 56.048 0.024 0.000 1.447 58 H CB -0.138 29.640 29.762 0.026 0.000 1.493 58 H HN 0.453 nan 8.280 nan 0.000 0.619 59 P HA -0.206 nan 4.420 nan 0.000 0.021 59 P C -0.529 176.835 177.300 0.107 0.000 0.496 59 P CA 1.042 64.225 63.100 0.138 0.000 1.037 59 P CB -0.462 31.318 31.700 0.134 0.000 1.892 60 T N 0.424 115.024 114.554 0.077 0.000 2.932 60 T HA 0.692 4.909 4.350 -0.221 0.000 0.289 60 T C -0.745 173.966 174.700 0.018 0.000 1.039 60 T CA -0.454 61.673 62.100 0.046 0.000 1.024 60 T CB 1.284 70.167 68.868 0.024 0.000 1.090 60 T HN 0.068 nan 8.240 nan 0.000 0.496 61 S N 2.150 117.835 115.700 -0.024 0.000 2.536 61 S HA 0.631 4.968 4.470 -0.221 0.000 0.271 61 S C -1.696 172.809 174.600 -0.158 0.000 1.134 61 S CA -0.630 57.479 58.200 -0.152 0.000 0.897 61 S CB 1.265 64.372 63.200 -0.155 0.000 1.094 61 S HN 0.769 nan 8.310 nan 0.000 0.473 62 E N 1.546 121.609 120.200 -0.228 0.000 2.367 62 E HA 0.480 4.697 4.350 -0.221 0.000 0.273 62 E C -1.480 174.976 176.600 -0.240 0.000 0.903 62 E CA -0.827 55.471 56.400 -0.170 0.000 0.764 62 E CB 2.486 32.134 29.700 -0.087 0.000 1.252 62 E HN 0.650 nan 8.360 nan 0.000 0.446 63 E N 1.781 121.872 120.200 -0.181 0.000 2.293 63 E HA 0.523 4.740 4.350 -0.221 0.000 0.270 63 E C -1.942 174.603 176.600 -0.092 0.000 0.879 63 E CA -0.864 55.436 56.400 -0.167 0.000 0.756 63 E CB 1.765 31.365 29.700 -0.167 0.000 1.208 63 E HN 0.272 nan 8.360 nan 0.000 0.428 64 L N 2.590 123.796 121.223 -0.029 0.000 2.436 64 L HA 0.580 4.787 4.340 -0.221 0.000 0.268 64 L C -1.480 175.474 176.870 0.140 0.000 0.974 64 L CA -0.017 54.849 54.840 0.042 0.000 0.826 64 L CB 2.373 44.452 42.059 0.034 0.000 1.291 64 L HN 0.500 nan 8.230 nan 0.000 0.406 65 T N 6.313 120.923 114.554 0.093 0.000 2.812 65 T HA 0.665 4.882 4.350 -0.221 0.000 0.282 65 T C -0.525 174.244 174.700 0.116 0.000 0.990 65 T CA -0.086 62.067 62.100 0.089 0.000 0.960 65 T CB 0.891 69.780 68.868 0.035 0.000 0.948 65 T HN 0.449 nan 8.240 nan 0.000 0.438 66 I N 3.014 123.681 120.570 0.162 0.000 2.439 66 I HA 0.515 4.552 4.170 -0.221 0.000 0.283 66 I C 0.869 177.060 176.117 0.125 0.000 1.023 66 I CA -0.645 60.751 61.300 0.159 0.000 1.100 66 I CB 1.148 39.289 38.000 0.235 0.000 1.238 66 I HN 0.914 nan 8.210 nan 0.000 0.445 67 A N 5.374 128.247 122.820 0.089 0.000 5.251 67 A HA -0.288 3.899 4.320 -0.221 0.000 0.334 67 A C 1.668 179.272 177.584 0.034 0.000 1.764 67 A CA 1.589 53.664 52.037 0.064 0.000 0.708 67 A CB -1.908 17.145 19.000 0.087 0.000 1.420 67 A HN 0.994 nan 8.150 nan 0.000 0.394 68 G N -1.943 106.869 108.800 0.021 0.000 2.813 68 G HA2 0.387 4.214 3.960 -0.221 0.000 0.209 68 G HA3 0.387 4.214 3.960 -0.221 0.000 0.209 68 G C 0.528 175.401 174.900 -0.044 0.000 1.150 68 G CA 1.002 46.096 45.100 -0.010 0.000 0.785 68 G HN 0.488 nan 8.290 nan 0.000 0.535 69 M N 1.267 120.835 119.600 -0.054 0.000 2.300 69 M HA 0.426 4.773 4.480 -0.221 0.000 0.348 69 M C -0.670 175.422 176.300 -0.347 0.000 1.151 69 M CA -0.180 54.981 55.300 -0.232 0.000 1.046 69 M CB 1.225 33.683 32.600 -0.237 0.000 1.647 69 M HN -0.231 nan 8.290 nan 0.000 0.451 70 T N 3.739 118.000 114.554 -0.489 0.000 2.841 70 T HA 0.769 4.987 4.350 -0.221 0.000 0.283 70 T C -1.055 173.294 174.700 -0.586 0.000 1.000 70 T CA -0.312 61.579 62.100 -0.350 0.000 0.977 70 T CB 0.904 69.716 68.868 -0.092 0.000 0.979 70 T HN 0.321 nan 8.240 nan 0.000 0.446 71 F N 1.288 121.178 119.950 -0.099 0.000 2.518 71 F HA 0.578 4.972 4.527 -0.221 0.000 0.323 71 F C 0.489 176.041 175.800 -0.413 0.000 1.129 71 F CA -0.820 56.988 58.000 -0.320 0.000 0.920 71 F CB 2.094 40.837 39.000 -0.428 0.000 1.160 71 F HN 0.343 nan 8.300 nan 0.000 0.440 72 T N 0.793 115.168 114.554 -0.299 0.000 2.886 72 T HA 0.553 4.770 4.350 -0.221 0.000 0.292 72 T C -0.308 174.105 174.700 -0.478 0.000 1.012 72 T CA -0.909 60.955 62.100 -0.394 0.000 0.982 72 T CB 1.721 70.345 68.868 -0.406 0.000 1.018 72 T HN 0.634 nan 8.240 nan 0.000 0.451 73 T N 0.400 114.637 114.554 -0.528 0.000 2.902 73 T HA 0.826 5.043 4.350 -0.221 0.000 0.283 73 T C -0.832 173.487 174.700 -0.634 0.000 1.009 73 T CA -0.682 61.213 62.100 -0.342 0.000 1.051 73 T CB 0.490 69.279 68.868 -0.132 0.000 0.999 73 T HN 0.437 nan 8.240 nan 0.000 0.474 74 F N 0.299 120.229 119.950 -0.032 0.000 2.588 74 F HA 0.350 4.772 4.527 -0.175 0.000 0.314 74 F C -0.386 175.294 175.800 -0.200 0.000 1.134 74 F CA -1.200 56.739 58.000 -0.102 0.000 0.961 74 F CB 2.140 41.056 39.000 -0.141 0.000 1.239 74 F HN 0.521 nan 8.300 nan 0.000 0.448 75 D N 3.620 124.038 120.400 0.029 0.000 2.255 75 D HA 0.529 5.036 4.640 -0.221 0.000 0.249 75 D C -0.305 175.891 176.300 -0.173 0.000 1.078 75 D CA 0.017 53.983 54.000 -0.057 0.000 0.896 75 D CB 1.761 42.569 40.800 0.013 0.000 1.194 75 D HN 0.308 nan 8.370 nan 0.000 0.429 76 L N 0.526 121.641 121.223 -0.180 0.000 2.313 76 L HA 0.719 4.926 4.340 -0.221 0.000 0.268 76 L C 0.949 177.815 176.870 -0.006 0.000 1.010 76 L CA -0.708 54.035 54.840 -0.162 0.000 0.814 76 L CB 1.714 43.673 42.059 -0.166 0.000 1.304 76 L HN 0.614 nan 8.230 nan 0.000 0.441 85 V N 1.373 121.230 119.914 -0.095 0.000 2.688 85 V HA -0.221 3.766 4.120 -0.221 0.000 0.256 85 V C 2.222 178.188 176.094 -0.213 0.000 1.084 85 V CA 2.082 64.314 62.300 -0.112 0.000 1.103 85 V CB -0.630 31.198 31.823 0.008 0.000 0.688 85 V HN 0.638 nan 8.190 nan 0.000 0.480 86 W N 0.933 122.038 121.300 -0.324 0.000 2.421 86 W HA -0.131 4.518 4.660 -0.019 0.000 0.270 86 W C 1.649 177.897 176.519 -0.451 0.000 1.233 86 W CA 0.876 57.730 57.345 -0.818 0.000 1.226 86 W CB -0.862 27.913 29.460 -1.142 0.000 1.121 86 W HN 0.252 nan 8.180 nan 0.000 0.579 87 K N 0.724 120.474 120.400 -1.084 0.000 2.288 87 K HA -0.101 4.086 4.320 -0.221 0.000 0.201 87 K C 1.556 177.929 176.600 -0.378 0.000 1.048 87 K CA 1.100 56.829 56.287 -0.931 0.000 0.956 87 K CB -0.227 31.666 32.500 -1.013 0.000 0.746 87 K HN 0.021 nan 8.250 nan 0.000 0.461 88 N N 0.146 118.694 118.700 -0.252 0.000 2.453 88 N HA -0.157 4.451 4.740 -0.221 0.000 0.183 88 N C 1.193 176.714 175.510 0.019 0.000 1.041 88 N CA 0.889 53.880 53.050 -0.098 0.000 0.900 88 N CB -0.040 38.415 38.487 -0.053 0.000 0.961 88 N HN 0.253 nan 8.380 nan 0.000 0.443 89 Y N 0.836 121.070 120.300 -0.109 0.000 2.490 89 Y HA 0.120 4.530 4.550 -0.232 0.000 0.285 89 Y C 1.619 177.537 175.900 0.030 0.000 1.117 89 Y CA 0.108 58.210 58.100 0.004 0.000 1.262 89 Y CB -0.002 38.512 38.460 0.090 0.000 1.043 89 Y HN -0.166 nan 8.280 nan 0.000 0.553 90 L N 0.828 122.039 121.223 -0.021 0.000 2.043 90 L HA -0.165 4.042 4.340 -0.221 0.000 0.212 90 L C -0.579 176.230 176.870 -0.102 0.000 1.075 90 L CA 1.851 56.665 54.840 -0.043 0.000 0.752 90 L CB -2.131 39.919 42.059 -0.015 0.000 0.891 90 L HN 0.119 nan 8.230 nan 0.000 0.432 91 P HA -0.151 nan 4.420 nan 0.000 0.219 91 P C 1.182 178.408 177.300 -0.123 0.000 1.146 91 P CA 1.658 64.702 63.100 -0.093 0.000 0.808 91 P CB 0.007 31.662 31.700 -0.074 0.000 0.779 92 A N -0.837 121.855 122.820 -0.213 0.000 2.195 92 A HA 0.139 4.326 4.320 -0.221 0.000 0.210 92 A C 1.141 178.567 177.584 -0.263 0.000 1.165 92 A CA -0.232 51.657 52.037 -0.247 0.000 0.806 92 A CB -1.012 17.799 19.000 -0.314 0.000 0.847 92 A HN 0.265 nan 8.150 nan 0.000 0.482 93 I N -3.475 116.939 120.570 -0.260 0.000 2.823 93 I HA 0.259 4.296 4.170 -0.221 0.000 0.290 93 I C 0.263 176.346 176.117 -0.057 0.000 1.091 93 I CA -0.368 60.842 61.300 -0.149 0.000 1.365 93 I CB 0.590 38.554 38.000 -0.059 0.000 1.427 93 I HN -0.011 nan 8.210 nan 0.000 0.583 94 N N 2.972 121.660 118.700 -0.020 0.000 2.181 94 N HA 0.275 4.882 4.740 -0.221 0.000 0.207 94 N C 0.203 175.734 175.510 0.034 0.000 1.182 94 N CA 0.112 53.162 53.050 -0.001 0.000 0.893 94 N CB 1.571 40.053 38.487 -0.010 0.000 1.032 94 N HN 0.901 nan 8.380 nan 0.000 0.513 95 G N 0.518 109.359 108.800 0.068 0.000 2.667 95 G HA2 0.596 4.423 3.960 -0.221 0.000 0.294 95 G HA3 0.596 4.423 3.960 -0.221 0.000 0.294 95 G C -1.693 173.308 174.900 0.168 0.000 1.467 95 G CA -0.510 44.654 45.100 0.106 0.000 0.852 95 G HN -0.028 nan 8.290 nan 0.000 0.521 96 I N 0.883 121.564 120.570 0.184 0.000 2.465 96 I HA 0.434 4.471 4.170 -0.221 0.000 0.291 96 I C -0.519 175.736 176.117 0.231 0.000 1.014 96 I CA -1.145 60.299 61.300 0.241 0.000 1.093 96 I CB 2.424 40.566 38.000 0.237 0.000 1.267 96 I HN 0.159 nan 8.210 nan 0.000 0.431 97 V N 6.704 126.776 119.914 0.264 0.000 2.334 97 V HA 0.301 4.288 4.120 -0.221 0.000 0.281 97 V C -0.732 175.472 176.094 0.184 0.000 1.016 97 V CA -0.536 61.836 62.300 0.121 0.000 0.832 97 V CB 1.344 33.105 31.823 -0.103 0.000 0.999 97 V HN 0.438 nan 8.190 nan 0.000 0.439 98 F N 6.424 126.404 119.950 0.048 0.000 2.361 98 F HA 0.673 5.061 4.527 -0.231 0.000 0.364 98 F C -0.485 175.335 175.800 0.034 0.000 1.117 98 F CA -0.598 57.440 58.000 0.064 0.000 1.071 98 F CB 1.026 40.083 39.000 0.094 0.000 1.188 98 F HN 0.290 nan 8.300 nan 0.000 0.464 99 L N 6.347 127.362 121.223 -0.347 0.000 2.312 99 L HA 0.568 4.775 4.340 -0.221 0.000 0.281 99 L C -0.674 176.056 176.870 -0.234 0.000 1.070 99 L CA -0.510 54.203 54.840 -0.213 0.000 0.805 99 L CB 1.557 43.505 42.059 -0.185 0.000 1.174 99 L HN 0.325 nan 8.230 nan 0.000 0.434 100 V N 1.590 121.482 119.914 -0.036 0.000 2.540 100 V HA 0.278 4.265 4.120 -0.221 0.000 0.302 100 V C -0.581 175.519 176.094 0.010 0.000 1.035 100 V CA -0.808 61.515 62.300 0.039 0.000 0.873 100 V CB 1.885 33.757 31.823 0.083 0.000 0.992 100 V HN 0.644 nan 8.190 nan 0.000 0.428 101 D N 3.039 123.455 120.400 0.027 0.000 2.374 101 D HA 0.115 4.622 4.640 -0.221 0.000 0.240 101 D C 0.916 177.249 176.300 0.056 0.000 1.229 101 D CA -0.105 53.913 54.000 0.029 0.000 0.895 101 D CB 1.129 41.948 40.800 0.031 0.000 1.046 101 D HN 0.609 nan 8.370 nan 0.000 0.498 102 C N 3.249 122.571 119.300 0.037 0.000 2.472 102 C HA 0.082 4.409 4.460 -0.221 0.000 0.278 102 C C 2.203 177.269 174.990 0.126 0.000 1.447 102 C CA 0.683 59.727 59.018 0.043 0.000 1.773 102 C CB -1.241 26.500 27.740 0.001 0.000 1.793 102 C HN 0.742 nan 8.230 nan 0.000 0.544 103 A N -0.654 122.237 122.820 0.118 0.000 2.195 103 A HA 0.046 4.233 4.320 -0.221 0.000 0.210 103 A C 0.917 178.570 177.584 0.116 0.000 1.165 103 A CA 0.611 52.722 52.037 0.124 0.000 0.806 103 A CB -0.148 18.878 19.000 0.043 0.000 0.847 103 A HN 0.462 nan 8.150 nan 0.000 0.482 104 D N -0.224 120.265 120.400 0.147 0.000 2.564 104 D HA 0.176 4.683 4.640 -0.221 0.000 0.226 104 D C 0.549 176.990 176.300 0.235 0.000 1.149 104 D CA -0.358 53.716 54.000 0.122 0.000 0.994 104 D CB -0.121 40.729 40.800 0.082 0.000 1.029 104 D HN 0.311 nan 8.370 nan 0.000 0.517 105 H N 1.524 120.618 119.070 0.040 0.000 2.352 105 H HA -0.119 4.304 4.556 -0.222 0.000 0.299 105 H C 1.343 176.704 175.328 0.055 0.000 1.097 105 H CA 1.163 57.241 56.048 0.049 0.000 1.311 105 H CB 0.082 29.867 29.762 0.038 0.000 1.377 105 H HN 0.505 nan 8.280 nan 0.000 0.504 106 E N 0.195 120.500 120.200 0.175 0.000 2.333 106 E HA -0.099 4.118 4.350 -0.221 0.000 0.198 106 E C 1.524 178.184 176.600 0.099 0.000 1.007 106 E CA 0.618 57.085 56.400 0.112 0.000 0.845 106 E CB 0.101 29.845 29.700 0.073 0.000 0.766 106 E HN 0.411 nan 8.360 nan 0.000 0.507 107 R N -0.183 120.384 120.500 0.113 0.000 2.397 107 R HA 0.202 4.409 4.340 -0.221 0.000 0.241 107 R C 1.737 178.118 176.300 0.136 0.000 0.914 107 R CA -0.156 56.008 56.100 0.106 0.000 1.071 107 R CB 0.313 30.669 30.300 0.093 0.000 1.116 107 R HN 0.140 nan 8.270 nan 0.000 0.524 108 L N 0.622 121.940 121.223 0.158 0.000 2.042 108 L HA -0.229 3.978 4.340 -0.221 0.000 0.210 108 L C 2.256 179.235 176.870 0.182 0.000 1.076 108 L CA 1.265 56.238 54.840 0.222 0.000 0.749 108 L CB -0.366 41.810 42.059 0.195 0.000 0.893 108 L HN 0.223 nan 8.230 nan 0.000 0.432 109 L N -0.152 121.128 121.223 0.095 0.000 2.056 109 L HA -0.190 4.017 4.340 -0.221 0.000 0.207 109 L C 2.416 179.284 176.870 -0.003 0.000 1.078 109 L CA 1.700 56.552 54.840 0.019 0.000 0.749 109 L CB -0.544 41.528 42.059 0.022 0.000 0.901 109 L HN 0.222 nan 8.230 nan 0.000 0.433 110 E N -1.088 119.138 120.200 0.043 0.000 2.085 110 E HA -0.254 3.963 4.350 -0.221 0.000 0.194 110 E C 2.232 178.873 176.600 0.068 0.000 0.994 110 E CA 1.344 57.774 56.400 0.049 0.000 0.801 110 E CB -0.153 29.587 29.700 0.067 0.000 0.743 110 E HN 0.591 nan 8.360 nan 0.000 0.453 111 S N 0.261 116.034 115.700 0.122 0.000 2.368 111 S HA -0.191 4.146 4.470 -0.221 0.000 0.225 111 S C 1.971 176.616 174.600 0.074 0.000 1.030 111 S CA 1.614 59.960 58.200 0.242 0.000 0.999 111 S CB -0.204 63.237 63.200 0.402 0.000 0.844 111 S HN 0.232 nan 8.310 nan 0.000 0.459 112 K N 0.556 120.782 120.400 -0.290 0.000 2.097 112 K HA -0.122 4.065 4.320 -0.221 0.000 0.206 112 K C 1.936 178.305 176.600 -0.385 0.000 1.049 112 K CA 1.661 57.468 56.287 -0.800 0.000 0.933 112 K CB -0.207 31.737 32.500 -0.927 0.000 0.717 112 K HN 0.515 nan 8.250 nan 0.000 0.442 113 E N 0.193 120.284 120.200 -0.181 0.000 2.110 113 E HA -0.163 4.054 4.350 -0.221 0.000 0.193 113 E C 1.926 178.499 176.600 -0.045 0.000 0.988 113 E CA 0.841 57.183 56.400 -0.096 0.000 0.804 113 E CB 0.101 29.779 29.700 -0.036 0.000 0.745 113 E HN 0.320 nan 8.360 nan 0.000 0.458 114 E N 0.714 120.926 120.200 0.020 0.000 2.107 114 E HA -0.145 4.072 4.350 -0.221 0.000 0.191 114 E C 2.177 178.786 176.600 0.016 0.000 0.982 114 E CA 0.478 56.944 56.400 0.109 0.000 0.809 114 E CB -0.170 29.677 29.700 0.245 0.000 0.756 114 E HN 0.168 nan 8.360 nan 0.000 0.459 115 L N 1.846 122.932 121.223 -0.228 0.000 2.056 115 L HA -0.131 4.076 4.340 -0.221 0.000 0.207 115 L C 1.495 178.206 176.870 -0.266 0.000 1.078 115 L CA 1.822 56.333 54.840 -0.549 0.000 0.749 115 L CB -0.423 41.111 42.059 -0.875 0.000 0.901 115 L HN -0.122 nan 8.230 nan 0.000 0.433 116 D N -0.610 119.663 120.400 -0.212 0.000 2.123 116 D HA -0.176 4.331 4.640 -0.221 0.000 0.196 116 D C 2.418 178.681 176.300 -0.062 0.000 0.992 116 D CA 1.631 55.551 54.000 -0.132 0.000 0.833 116 D CB -0.206 40.519 40.800 -0.126 0.000 0.954 116 D HN 0.589 nan 8.370 nan 0.000 0.455 117 S N -0.016 115.669 115.700 -0.024 0.000 2.402 117 S HA -0.109 4.228 4.470 -0.221 0.000 0.229 117 S C 1.943 176.573 174.600 0.051 0.000 1.021 117 S CA 0.400 58.615 58.200 0.026 0.000 0.974 117 S CB -0.313 62.929 63.200 0.069 0.000 0.800 117 S HN 0.059 nan 8.310 nan 0.000 0.484 118 L N 1.300 122.558 121.223 0.057 0.000 2.109 118 L HA 0.280 4.487 4.340 -0.221 0.000 0.207 118 L C 2.531 179.423 176.870 0.037 0.000 1.086 118 L CA 1.589 56.485 54.840 0.093 0.000 0.760 118 L CB -0.921 41.197 42.059 0.098 0.000 0.910 118 L HN 0.386 nan 8.230 nan 0.000 0.437 119 M N -1.372 118.219 119.600 -0.014 0.000 2.630 119 M HA -0.047 4.300 4.480 -0.221 0.000 0.254 119 M C 1.083 177.377 176.300 -0.010 0.000 1.092 119 M CA 1.190 56.479 55.300 -0.019 0.000 1.087 119 M CB -0.438 32.133 32.600 -0.048 0.000 1.453 119 M HN 0.382 nan 8.290 nan 0.000 0.509 120 T N -3.780 110.771 114.554 -0.005 0.000 3.215 120 T HA 0.136 4.353 4.350 -0.221 0.000 0.271 120 T C -0.096 174.604 174.700 0.000 0.000 1.012 120 T CA -0.574 61.523 62.100 -0.006 0.000 0.899 120 T CB -0.098 68.764 68.868 -0.010 0.000 1.089 120 T HN 0.016 nan 8.240 nan 0.000 0.552 121 D N 1.571 121.977 120.400 0.009 0.000 2.317 121 D HA 0.212 4.720 4.640 -0.221 0.000 0.234 121 D C 0.891 177.190 176.300 -0.002 0.000 1.112 121 D CA -0.282 53.721 54.000 0.006 0.000 0.840 121 D CB 1.426 42.240 40.800 0.024 0.000 1.078 121 D HN 0.316 nan 8.370 nan 0.000 0.486 122 E N 1.295 121.488 120.200 -0.011 0.000 2.160 122 E HA -0.152 4.065 4.350 -0.221 0.000 0.195 122 E C 1.449 178.040 176.600 -0.015 0.000 0.991 122 E CA 1.328 57.720 56.400 -0.014 0.000 0.810 122 E CB 0.266 29.955 29.700 -0.018 0.000 0.742 122 E HN 0.540 nan 8.360 nan 0.000 0.466 123 T N 1.391 115.932 114.554 -0.021 0.000 2.803 123 T HA -0.127 4.090 4.350 -0.221 0.000 0.269 123 T C 1.726 176.417 174.700 -0.015 0.000 1.052 123 T CA 1.234 63.319 62.100 -0.025 0.000 1.136 123 T CB -0.227 68.617 68.868 -0.039 0.000 0.864 123 T HN 0.336 nan 8.240 nan 0.000 0.467 124 I N -1.659 118.911 120.570 0.001 0.000 3.569 124 I HA 0.682 4.720 4.170 -0.221 0.000 0.334 124 I C 1.801 177.926 176.117 0.012 0.000 1.570 124 I CA -0.629 60.679 61.300 0.013 0.000 1.082 124 I CB -0.155 37.872 38.000 0.045 0.000 1.323 124 I HN -0.032 nan 8.210 nan 0.000 0.489 125 A N 2.126 124.946 122.820 0.001 0.000 1.986 125 A HA -0.157 4.030 4.320 -0.221 0.000 0.220 125 A C 1.784 179.364 177.584 -0.007 0.000 1.171 125 A CA 1.789 53.824 52.037 -0.003 0.000 0.640 125 A CB -0.501 18.494 19.000 -0.008 0.000 0.811 125 A HN 0.639 nan 8.150 nan 0.000 0.451 126 N N -0.458 118.235 118.700 -0.011 0.000 2.236 126 N HA 0.125 4.732 4.740 -0.221 0.000 0.196 126 N C -0.321 175.174 175.510 -0.025 0.000 1.114 126 N CA 0.101 53.137 53.050 -0.023 0.000 0.859 126 N CB 0.666 39.138 38.487 -0.024 0.000 0.982 126 N HN 0.212 nan 8.380 nan 0.000 0.493 127 V N 4.705 124.617 119.914 -0.004 0.000 2.470 127 V HA 0.127 4.114 4.120 -0.221 0.000 0.276 127 V C -1.814 174.290 176.094 0.017 0.000 1.040 127 V CA -1.231 61.075 62.300 0.010 0.000 1.008 127 V CB 0.850 32.696 31.823 0.038 0.000 0.990 127 V HN 0.048 nan 8.190 nan 0.000 0.477 128 P HA 0.193 nan 4.420 nan 0.000 0.267 128 P C -0.670 176.708 177.300 0.130 0.000 1.200 128 P CA 0.187 63.297 63.100 0.017 0.000 0.772 128 P CB 0.941 32.603 31.700 -0.063 0.000 0.855 129 I N 2.805 123.506 120.570 0.217 0.000 2.418 129 I HA 0.261 4.298 4.170 -0.221 0.000 0.287 129 I C -0.130 176.187 176.117 0.334 0.000 1.008 129 I CA -1.063 60.375 61.300 0.230 0.000 1.104 129 I CB 1.915 39.999 38.000 0.140 0.000 1.264 129 I HN 0.175 nan 8.210 nan 0.000 0.438 130 L N 8.585 129.985 121.223 0.296 0.000 2.287 130 L HA 0.606 4.814 4.340 -0.221 0.000 0.287 130 L C -0.951 176.011 176.870 0.154 0.000 1.022 130 L CA 0.030 55.020 54.840 0.249 0.000 0.814 130 L CB 1.012 43.177 42.059 0.176 0.000 1.217 130 L HN 0.404 nan 8.230 nan 0.000 0.420 131 I N 6.173 126.813 120.570 0.116 0.000 2.321 131 I HA 0.320 4.357 4.170 -0.221 0.000 0.291 131 I C -0.620 175.556 176.117 0.099 0.000 0.998 131 I CA -0.374 61.013 61.300 0.145 0.000 1.227 131 I CB 1.290 39.343 38.000 0.088 0.000 1.368 131 I HN 0.485 nan 8.210 nan 0.000 0.466 132 L N 6.168 127.446 121.223 0.091 0.000 2.280 132 L HA 0.469 4.676 4.340 -0.221 0.000 0.287 132 L C 0.650 177.538 176.870 0.029 0.000 1.023 132 L CA -0.541 54.336 54.840 0.061 0.000 0.819 132 L CB 1.373 43.447 42.059 0.026 0.000 1.212 132 L HN 0.689 nan 8.230 nan 0.000 0.420 133 G N 2.111 110.914 108.800 0.006 0.000 2.530 133 G HA2 0.135 3.962 3.960 -0.221 0.000 0.313 133 G HA3 0.135 3.962 3.960 -0.221 0.000 0.313 133 G C -0.254 174.647 174.900 0.002 0.000 0.971 133 G CA -0.277 44.802 45.100 -0.036 0.000 1.237 133 G HN 0.547 nan 8.290 nan 0.000 0.446 134 N N 1.284 119.986 118.700 0.003 0.000 2.476 134 N HA 0.277 4.884 4.740 -0.221 0.000 0.275 134 N C 0.635 176.156 175.510 0.017 0.000 1.190 134 N CA -0.473 52.586 53.050 0.016 0.000 0.977 134 N CB 0.509 38.993 38.487 -0.004 0.000 1.200 134 N HN 0.511 nan 8.380 nan 0.000 0.515 135 K N 0.471 120.886 120.400 0.025 0.000 3.218 135 K HA -0.138 4.050 4.320 -0.221 0.000 0.276 135 K C 0.755 177.371 176.600 0.026 0.000 1.173 135 K CA 0.781 57.081 56.287 0.023 0.000 0.812 135 K CB -2.116 30.394 32.500 0.017 0.000 1.275 135 K HN 0.658 nan 8.250 nan 0.000 0.504 136 I N -1.558 119.030 120.570 0.029 0.000 3.334 136 I HA -0.125 3.912 4.170 -0.221 0.000 0.282 136 I C 1.653 177.784 176.117 0.023 0.000 1.313 136 I CA 1.232 62.548 61.300 0.026 0.000 1.396 136 I CB -0.276 37.738 38.000 0.024 0.000 1.054 136 I HN 0.175 nan 8.210 nan 0.000 0.495 137 D N 1.111 121.524 120.400 0.022 0.000 2.317 137 D HA -0.095 4.412 4.640 -0.221 0.000 0.211 137 D C 0.715 177.023 176.300 0.012 0.000 0.966 137 D CA 0.165 54.174 54.000 0.016 0.000 0.876 137 D CB -0.106 40.702 40.800 0.015 0.000 0.927 137 D HN 0.346 nan 8.370 nan 0.000 0.519 138 R N 1.635 122.144 120.500 0.015 0.000 2.340 138 R HA 0.161 4.368 4.340 -0.221 0.000 0.300 138 R C -1.360 174.950 176.300 0.017 0.000 1.069 138 R CA -1.487 54.620 56.100 0.012 0.000 0.984 138 R CB 0.837 31.144 30.300 0.012 0.000 1.003 138 R HN 0.052 nan 8.270 nan 0.000 0.459 139 P HA -0.177 nan 4.420 nan 0.000 0.219 139 P C 0.702 178.019 177.300 0.027 0.000 1.146 139 P CA 1.276 64.385 63.100 0.015 0.000 0.808 139 P CB 0.287 31.991 31.700 0.006 0.000 0.779 140 E N -0.023 120.190 120.200 0.022 0.000 2.478 140 E HA 0.091 4.308 4.350 -0.221 0.000 0.194 140 E C 0.665 177.360 176.600 0.157 0.000 1.045 140 E CA -0.124 56.301 56.400 0.041 0.000 0.868 140 E CB -0.538 29.115 29.700 -0.078 0.000 0.885 140 E HN 0.028 nan 8.360 nan 0.000 0.505 141 A N 2.689 125.574 122.820 0.108 0.000 2.540 141 A HA 0.307 4.494 4.320 -0.221 0.000 0.239 141 A C 0.866 178.507 177.584 0.096 0.000 1.061 141 A CA -0.365 51.742 52.037 0.116 0.000 0.758 141 A CB -0.331 18.702 19.000 0.056 0.000 0.991 141 A HN 0.465 nan 8.150 nan 0.000 0.502 142 I N 0.878 121.479 120.570 0.053 0.000 2.945 142 I HA 0.466 4.503 4.170 -0.221 0.000 0.292 142 I C 0.740 176.840 176.117 -0.028 0.000 1.093 142 I CA -0.297 60.985 61.300 -0.029 0.000 1.336 142 I CB 0.764 38.685 38.000 -0.132 0.000 1.435 142 I HN 0.666 nan 8.210 nan 0.000 0.593 143 S N 1.628 117.308 115.700 -0.033 0.000 2.645 143 S HA 0.146 4.483 4.470 -0.221 0.000 0.266 143 S C 0.828 175.395 174.600 -0.054 0.000 1.258 143 S CA -0.199 57.983 58.200 -0.031 0.000 0.990 143 S CB 1.505 64.694 63.200 -0.017 0.000 0.967 143 S HN 0.881 nan 8.310 nan 0.000 0.556 144 E N 0.437 120.602 120.200 -0.058 0.000 2.077 144 E HA -0.234 3.983 4.350 -0.221 0.000 0.193 144 E C 1.907 178.463 176.600 -0.073 0.000 0.989 144 E CA 1.388 57.733 56.400 -0.093 0.000 0.800 144 E CB -0.223 29.414 29.700 -0.104 0.000 0.746 144 E HN 0.872 nan 8.360 nan 0.000 0.452 145 E N 0.646 120.838 120.200 -0.014 0.000 2.038 145 E HA -0.292 3.925 4.350 -0.221 0.000 0.195 145 E C 2.285 178.925 176.600 0.066 0.000 1.000 145 E CA 1.468 57.909 56.400 0.068 0.000 0.803 145 E CB -0.133 29.603 29.700 0.061 0.000 0.750 145 E HN 0.113 nan 8.360 nan 0.000 0.448 146 R N 0.012 120.517 120.500 0.009 0.000 2.081 146 R HA -0.172 4.035 4.340 -0.221 0.000 0.235 146 R C 2.536 178.819 176.300 -0.028 0.000 1.131 146 R CA 1.350 57.447 56.100 -0.005 0.000 0.960 146 R CB -0.329 29.947 30.300 -0.039 0.000 0.856 146 R HN 0.295 nan 8.270 nan 0.000 0.436 147 L N 1.157 122.319 121.223 -0.102 0.000 1.994 147 L HA -0.133 4.075 4.340 -0.221 0.000 0.208 147 L C 2.147 178.904 176.870 -0.188 0.000 1.071 147 L CA 1.799 56.501 54.840 -0.230 0.000 0.745 147 L CB -0.534 41.330 42.059 -0.324 0.000 0.892 147 L HN 0.094 nan 8.230 nan 0.000 0.431 148 R N -0.392 120.017 120.500 -0.152 0.000 2.083 148 R HA -0.189 4.018 4.340 -0.221 0.000 0.237 148 R C 2.192 178.526 176.300 0.057 0.000 1.137 148 R CA 1.977 57.973 56.100 -0.172 0.000 0.951 148 R CB -0.405 29.623 30.300 -0.452 0.000 0.851 148 R HN 0.557 nan 8.270 nan 0.000 0.434 149 E N 0.268 120.589 120.200 0.202 0.000 2.031 149 E HA -0.198 4.019 4.350 -0.221 0.000 0.193 149 E C 2.105 178.805 176.600 0.168 0.000 0.994 149 E CA 1.459 57.998 56.400 0.232 0.000 0.800 149 E CB -0.086 29.709 29.700 0.159 0.000 0.752 149 E HN 0.292 nan 8.360 nan 0.000 0.447 150 M N -0.273 119.422 119.600 0.157 0.000 2.149 150 M HA -0.154 4.194 4.480 -0.221 0.000 0.261 150 M C 1.714 178.206 176.300 0.320 0.000 1.064 150 M CA 1.506 56.932 55.300 0.209 0.000 1.102 150 M CB -0.165 32.569 32.600 0.224 0.000 1.369 150 M HN 0.104 nan 8.290 nan 0.000 0.408 151 F N -0.295 119.650 119.950 -0.009 0.000 2.797 151 F HA 0.164 4.558 4.527 -0.221 0.000 0.302 151 F C 1.521 177.304 175.800 -0.027 0.000 1.130 151 F CA 0.012 57.995 58.000 -0.028 0.000 1.387 151 F CB 0.095 39.063 39.000 -0.053 0.000 1.107 151 F HN 0.361 nan 8.300 nan 0.000 0.577 152 G N 1.431 110.330 108.800 0.165 0.000 2.273 152 G HA2 -0.303 3.524 3.960 -0.221 0.000 0.280 152 G HA3 -0.303 3.524 3.960 -0.221 0.000 0.280 152 G C 0.638 175.585 174.900 0.078 0.000 1.047 152 G CA 0.215 45.380 45.100 0.107 0.000 0.869 152 G HN 0.458 nan 8.290 nan 0.000 0.502 153 L N -1.534 119.715 121.223 0.044 0.000 2.558 153 L HA 0.248 4.455 4.340 -0.221 0.000 0.225 153 L C 1.331 178.123 176.870 -0.131 0.000 1.128 153 L CA -0.346 54.457 54.840 -0.062 0.000 0.868 153 L CB -0.045 41.936 42.059 -0.131 0.000 1.006 153 L HN 0.305 nan 8.230 nan 0.000 0.454 154 Y N 0.774 121.068 120.300 -0.011 0.000 2.610 154 Y HA 0.223 4.640 4.550 -0.220 0.000 0.332 154 Y C 1.570 177.461 175.900 -0.015 0.000 1.201 154 Y CA 1.212 59.300 58.100 -0.021 0.000 1.465 154 Y CB 0.655 39.103 38.460 -0.020 0.000 1.283 154 Y HN 0.207 nan 8.280 nan 0.000 0.563 155 G N 1.982 110.847 108.800 0.108 0.000 2.199 155 G HA2 -0.306 3.521 3.960 -0.221 0.000 0.254 155 G HA3 -0.306 3.521 3.960 -0.221 0.000 0.254 155 G C 0.856 175.770 174.900 0.023 0.000 0.982 155 G CA 0.644 45.782 45.100 0.064 0.000 0.632 155 G HN 0.637 nan 8.290 nan 0.000 0.529 156 Q N -0.028 119.769 119.800 -0.004 0.000 2.423 156 Q HA 0.141 4.348 4.340 -0.221 0.000 0.231 156 Q C 1.440 177.422 176.000 -0.031 0.000 0.894 156 Q CA 0.768 56.562 55.803 -0.015 0.000 0.938 156 Q CB 0.484 29.211 28.738 -0.017 0.000 1.079 156 Q HN 0.705 nan 8.270 nan 0.000 0.552 157 T N -0.163 114.347 114.554 -0.073 0.000 2.900 157 T HA 0.058 4.275 4.350 -0.221 0.000 0.307 157 T C 1.103 175.785 174.700 -0.029 0.000 1.065 157 T CA 0.291 62.337 62.100 -0.090 0.000 1.105 157 T CB 1.144 69.897 68.868 -0.192 0.000 0.979 157 T HN 0.214 nan 8.240 nan 0.000 0.544 158 T N -2.230 112.338 114.554 0.024 0.000 3.054 158 T HA 0.538 4.755 4.350 -0.221 0.000 0.255 158 T C 0.957 175.741 174.700 0.140 0.000 1.035 158 T CA -0.067 62.089 62.100 0.094 0.000 0.941 158 T CB -0.494 68.459 68.868 0.142 0.000 1.026 158 T HN 1.769 nan 8.240 nan 0.000 0.533 159 G N 1.386 110.234 108.800 0.080 0.000 3.069 159 G HA2 -0.067 3.760 3.960 -0.221 0.000 0.686 159 G HA3 -0.067 3.760 3.960 -0.221 0.000 0.686 159 G C -0.169 174.839 174.900 0.179 0.000 1.161 159 G CA -0.721 44.439 45.100 0.099 0.000 0.804 159 G HN 0.191 nan 8.290 nan 0.000 0.608 160 K N 0.706 121.133 120.400 0.045 0.000 2.444 160 K HA 0.186 4.373 4.320 -0.221 0.000 0.193 160 K C 1.822 178.625 176.600 0.337 0.000 1.024 160 K CA 0.519 56.867 56.287 0.102 0.000 1.077 160 K CB 0.446 32.875 32.500 -0.119 0.000 0.833 160 K HN 0.704 nan 8.250 nan 0.000 0.517 161 G N 0.499 109.461 108.800 0.269 0.000 2.508 161 G HA2 -0.014 3.814 3.960 -0.221 0.000 0.278 161 G HA3 -0.014 3.814 3.960 -0.221 0.000 0.278 161 G C -0.696 174.337 174.900 0.222 0.000 1.389 161 G CA -0.524 44.706 45.100 0.216 0.000 1.050 161 G HN 0.071 nan 8.290 nan 0.000 0.522 162 S N -0.528 115.243 115.700 0.117 0.000 2.681 162 S HA 0.374 4.711 4.470 -0.221 0.000 0.313 162 S C -0.385 174.248 174.600 0.054 0.000 1.137 162 S CA -0.630 57.593 58.200 0.038 0.000 1.045 162 S CB -0.604 62.603 63.200 0.011 0.000 1.208 162 S HN 0.403 nan 8.310 nan 0.000 0.523 163 V N 5.830 125.798 119.914 0.090 0.000 2.326 163 V HA 0.356 4.343 4.120 -0.221 0.000 0.281 163 V C 0.443 176.641 176.094 0.173 0.000 1.015 163 V CA -0.967 61.423 62.300 0.149 0.000 0.823 163 V CB 0.933 32.898 31.823 0.237 0.000 1.009 163 V HN 0.934 nan 8.190 nan 0.000 0.436 164 S N 5.151 120.912 115.700 0.102 0.000 2.558 164 S HA 0.134 4.471 4.470 -0.221 0.000 0.288 164 S C 1.223 175.937 174.600 0.190 0.000 1.318 164 S CA -0.338 57.929 58.200 0.111 0.000 1.056 164 S CB 0.408 63.641 63.200 0.055 0.000 0.853 164 S HN 0.761 nan 8.310 nan 0.000 0.505 165 L N 0.202 121.564 121.223 0.231 0.000 2.549 165 L HA -0.045 4.162 4.340 -0.221 0.000 0.229 165 L C 2.058 178.968 176.870 0.066 0.000 1.158 165 L CA 1.152 56.076 54.840 0.141 0.000 0.842 165 L CB -1.080 41.046 42.059 0.111 0.000 0.952 165 L HN 0.853 nan 8.230 nan 0.000 0.452 166 K N 0.513 120.952 120.400 0.065 0.000 2.137 166 K HA -0.048 4.139 4.320 -0.221 0.000 0.202 166 K C 1.590 178.214 176.600 0.040 0.000 1.052 166 K CA 0.834 57.145 56.287 0.040 0.000 0.961 166 K CB -0.219 32.301 32.500 0.033 0.000 0.741 166 K HN 0.346 nan 8.250 nan 0.000 0.452 167 E N 0.991 121.224 120.200 0.054 0.000 2.208 167 E HA 0.027 4.244 4.350 -0.221 0.000 0.193 167 E C 0.281 176.911 176.600 0.050 0.000 0.988 167 E CA 0.282 56.713 56.400 0.052 0.000 0.828 167 E CB 0.042 29.780 29.700 0.064 0.000 0.763 167 E HN 0.272 nan 8.360 nan 0.000 0.478 168 L N 1.093 122.349 121.223 0.055 0.000 2.395 168 L HA 0.136 4.343 4.340 -0.221 0.000 0.269 168 L C 0.528 177.408 176.870 0.016 0.000 1.133 168 L CA -0.131 54.731 54.840 0.037 0.000 0.812 168 L CB 0.548 42.619 42.059 0.020 0.000 1.125 168 L HN -0.059 nan 8.230 nan 0.000 0.452 169 N N 1.492 120.199 118.700 0.011 0.000 2.480 169 N HA 0.492 5.099 4.740 -0.221 0.000 0.281 169 N C -0.944 174.564 175.510 -0.002 0.000 1.381 169 N CA -0.051 53.002 53.050 0.004 0.000 0.903 169 N CB 0.702 39.194 38.487 0.009 0.000 1.274 169 N HN 0.728 nan 8.380 nan 0.000 0.505 170 A N -0.316 122.496 122.820 -0.013 0.000 2.586 170 A HA 0.497 4.684 4.320 -0.221 0.000 0.290 170 A C -1.132 176.424 177.584 -0.046 0.000 1.086 170 A CA -0.897 51.129 52.037 -0.019 0.000 0.665 170 A CB 0.968 19.965 19.000 -0.005 0.000 1.279 170 A HN 0.257 nan 8.150 nan 0.000 0.423 171 R N 0.753 121.228 120.500 -0.041 0.000 2.389 171 R HA 0.383 4.590 4.340 -0.221 0.000 0.295 171 R C -2.529 173.731 176.300 -0.066 0.000 1.075 171 R CA -1.021 55.041 56.100 -0.064 0.000 1.005 171 R CB 0.186 30.468 30.300 -0.030 0.000 0.987 171 R HN 0.356 nan 8.270 nan 0.000 0.452 172 P HA -0.008 nan 4.420 nan 0.000 0.264 172 P C -1.277 176.152 177.300 0.216 0.000 1.193 172 P CA 0.047 63.082 63.100 -0.108 0.000 0.763 172 P CB 0.545 31.810 31.700 -0.725 0.000 0.810 173 L N 3.045 124.471 121.223 0.338 0.000 2.543 173 L HA 0.562 4.769 4.340 -0.221 0.000 0.265 173 L C -1.249 175.590 176.870 -0.052 0.000 0.945 173 L CA -0.133 54.826 54.840 0.199 0.000 0.869 173 L CB 1.839 43.934 42.059 0.061 0.000 1.294 173 L HN 0.160 nan 8.230 nan 0.000 0.405 174 E N 2.801 122.794 120.200 -0.346 0.000 2.412 174 E HA 0.643 4.860 4.350 -0.221 0.000 0.279 174 E C -1.679 174.695 176.600 -0.377 0.000 0.984 174 E CA -0.502 55.527 56.400 -0.619 0.000 0.788 174 E CB 2.818 31.691 29.700 -1.379 0.000 1.277 174 E HN 0.339 nan 8.360 nan 0.000 0.455 175 V N 2.419 122.084 119.914 -0.414 0.000 2.495 175 V HA 0.561 4.548 4.120 -0.221 0.000 0.298 175 V C -0.864 175.008 176.094 -0.369 0.000 1.031 175 V CA -0.589 61.553 62.300 -0.263 0.000 0.871 175 V CB 0.910 32.564 31.823 -0.282 0.000 0.988 175 V HN 0.464 nan 8.190 nan 0.000 0.432 176 F N 4.034 123.879 119.950 -0.176 0.000 2.547 176 F HA 0.651 5.044 4.527 -0.223 0.000 0.316 176 F C 0.036 175.797 175.800 -0.066 0.000 1.121 176 F CA -0.850 57.080 58.000 -0.116 0.000 0.911 176 F CB 2.134 41.088 39.000 -0.077 0.000 1.179 176 F HN 0.225 nan 8.300 nan 0.000 0.443 177 M N 3.497 123.158 119.600 0.101 0.000 2.274 177 M HA 0.565 4.912 4.480 -0.221 0.000 0.344 177 M C -0.122 176.244 176.300 0.109 0.000 1.161 177 M CA -0.477 54.860 55.300 0.061 0.000 1.126 177 M CB 0.822 33.427 32.600 0.009 0.000 1.522 177 M HN 0.848 nan 8.290 nan 0.000 0.461 178 C N -0.350 119.008 119.300 0.097 0.000 3.321 178 C HA 0.811 5.138 4.460 -0.221 0.000 0.329 178 C C -0.292 174.763 174.990 0.108 0.000 1.394 178 C CA -0.999 58.097 59.018 0.129 0.000 1.291 178 C CB 1.713 29.583 27.740 0.217 0.000 1.606 178 C HN 0.891 nan 8.230 nan 0.000 0.463 179 S N 0.575 116.352 115.700 0.129 0.000 2.539 179 S HA 0.455 4.792 4.470 -0.221 0.000 0.235 179 S C 0.500 175.200 174.600 0.165 0.000 1.326 179 S CA -0.313 57.948 58.200 0.102 0.000 1.183 179 S CB 0.732 63.971 63.200 0.065 0.000 1.073 179 S HN 0.974 nan 8.310 nan 0.000 0.480 180 V N 5.109 125.115 119.914 0.154 0.000 2.392 180 V HA -0.133 3.854 4.120 -0.221 0.000 0.249 180 V C 2.291 178.466 176.094 0.134 0.000 1.059 180 V CA 1.731 64.129 62.300 0.164 0.000 1.051 180 V CB -0.550 31.248 31.823 -0.042 0.000 0.658 180 V HN 0.765 nan 8.190 nan 0.000 0.455 181 L N 0.047 121.308 121.223 0.064 0.000 2.083 181 L HA -0.116 4.091 4.340 -0.221 0.000 0.209 181 L C 2.112 179.006 176.870 0.041 0.000 1.083 181 L CA 1.900 56.759 54.840 0.032 0.000 0.752 181 L CB -0.613 41.450 42.059 0.006 0.000 0.899 181 L HN 0.259 nan 8.230 nan 0.000 0.433 182 K N -0.578 119.854 120.400 0.053 0.000 2.417 182 K HA 0.161 4.348 4.320 -0.221 0.000 0.196 182 K C -0.119 176.501 176.600 0.033 0.000 1.023 182 K CA -0.219 56.087 56.287 0.031 0.000 1.122 182 K CB 0.186 32.699 32.500 0.022 0.000 0.850 182 K HN 0.151 nan 8.250 nan 0.000 0.521 183 R N 1.523 122.082 120.500 0.098 0.000 3.264 183 R HA -0.207 4.000 4.340 -0.221 0.000 0.251 183 R C -0.955 175.280 176.300 -0.108 0.000 0.971 183 R CA 0.695 56.830 56.100 0.059 0.000 0.658 183 R CB -1.848 28.433 30.300 -0.030 0.000 1.095 183 R HN 0.417 nan 8.270 nan 0.000 0.443 184 Q N -1.125 118.647 119.800 -0.046 0.000 2.347 184 Q HA 0.476 4.683 4.340 -0.221 0.000 0.271 184 Q C 0.910 176.898 176.000 -0.021 0.000 1.064 184 Q CA -0.056 55.712 55.803 -0.058 0.000 0.800 184 Q CB 2.241 30.978 28.738 -0.001 0.000 1.304 184 Q HN 0.308 nan 8.270 nan 0.000 0.438 185 G N 1.076 109.853 108.800 -0.039 0.000 2.284 185 G HA2 -0.401 3.426 3.960 -0.221 0.000 0.247 185 G HA3 -0.401 3.426 3.960 -0.221 0.000 0.247 185 G C 0.485 175.432 174.900 0.077 0.000 1.012 185 G CA 1.022 46.148 45.100 0.044 0.000 0.618 185 G HN 0.773 nan 8.290 nan 0.000 0.521 186 Y N 0.087 120.448 120.300 0.103 0.000 2.490 186 Y HA 0.453 4.871 4.550 -0.220 0.000 0.285 186 Y C 2.351 178.322 175.900 0.119 0.000 1.117 186 Y CA 0.903 59.077 58.100 0.124 0.000 1.262 186 Y CB -0.969 37.589 38.460 0.164 0.000 1.043 186 Y HN 0.239 nan 8.280 nan 0.000 0.553 187 G N 0.915 109.588 108.800 -0.211 0.000 2.440 187 G HA2 -0.313 3.515 3.960 -0.221 0.000 0.218 187 G HA3 -0.313 3.515 3.960 -0.221 0.000 0.218 187 G C 1.564 176.271 174.900 -0.322 0.000 1.154 187 G CA 1.009 45.803 45.100 -0.511 0.000 0.767 187 G HN 0.542 nan 8.290 nan 0.000 0.552 188 E N 0.253 120.311 120.200 -0.237 0.000 2.085 188 E HA -0.089 4.129 4.350 -0.221 0.000 0.194 188 E C 2.676 178.965 176.600 -0.518 0.000 0.994 188 E CA 1.087 57.356 56.400 -0.217 0.000 0.801 188 E CB -0.495 29.182 29.700 -0.038 0.000 0.743 188 E HN 0.341 nan 8.360 nan 0.000 0.453 189 G N 0.044 108.402 108.800 -0.736 0.000 2.421 189 G HA2 -0.251 3.576 3.960 -0.221 0.000 0.216 189 G HA3 -0.251 3.576 3.960 -0.221 0.000 0.216 189 G C 1.272 175.996 174.900 -0.293 0.000 1.171 189 G CA 0.647 45.092 45.100 -1.091 0.000 0.775 189 G HN 0.231 nan 8.290 nan 0.000 0.543 190 F N 0.919 120.775 119.950 -0.157 0.000 2.134 190 F HA 0.044 4.439 4.527 -0.220 0.000 0.299 190 F C 2.950 178.724 175.800 -0.044 0.000 1.097 190 F CA 1.316 59.306 58.000 -0.017 0.000 1.264 190 F CB -0.134 38.881 39.000 0.024 0.000 1.001 190 F HN -0.018 nan 8.300 nan 0.000 0.479 191 R N -1.298 119.234 120.500 0.054 0.000 2.096 191 R HA -0.226 3.981 4.340 -0.221 0.000 0.235 191 R C 2.042 178.342 176.300 -0.000 0.000 1.127 191 R CA 1.687 57.782 56.100 -0.007 0.000 0.968 191 R CB -0.847 29.412 30.300 -0.068 0.000 0.861 191 R HN 0.453 nan 8.270 nan 0.000 0.440 192 W N 1.492 122.705 121.300 -0.146 0.000 2.333 192 W HA -0.235 4.289 4.660 -0.226 0.000 0.316 192 W C 2.134 178.643 176.519 -0.017 0.000 1.215 192 W CA 1.638 58.952 57.345 -0.052 0.000 1.278 192 W CB -0.378 29.084 29.460 0.003 0.000 1.154 192 W HN -0.039 nan 8.180 nan 0.000 0.486 193 M N 0.987 120.500 119.600 -0.145 0.000 2.159 193 M HA -0.145 4.202 4.480 -0.221 0.000 0.263 193 M C 2.141 178.280 176.300 -0.269 0.000 1.063 193 M CA 2.484 57.568 55.300 -0.360 0.000 1.110 193 M CB -0.516 32.073 32.600 -0.018 0.000 1.374 193 M HN 0.113 nan 8.290 nan 0.000 0.411 194 A N 0.914 123.651 122.820 -0.139 0.000 2.032 194 A HA -0.272 3.915 4.320 -0.221 0.000 0.221 194 A C 1.998 179.451 177.584 -0.219 0.000 1.165 194 A CA 1.938 53.920 52.037 -0.092 0.000 0.645 194 A CB -1.108 17.890 19.000 -0.003 0.000 0.807 194 A HN 0.856 nan 8.150 nan 0.000 0.453 195 Q N -1.847 117.694 119.800 -0.432 0.000 2.364 195 Q HA -0.162 4.045 4.340 -0.221 0.000 0.209 195 Q C 0.957 176.584 176.000 -0.621 0.000 0.977 195 Q CA 1.694 57.162 55.803 -0.557 0.000 0.885 195 Q CB -0.493 27.782 28.738 -0.772 0.000 0.941 195 Q HN 0.801 nan 8.270 nan 0.000 0.464 196 Y N 0.244 120.403 120.300 -0.236 0.000 2.485 196 Y HA 0.319 4.737 4.550 -0.220 0.000 0.260 196 Y C 0.298 176.125 175.900 -0.121 0.000 1.173 196 Y CA -0.933 57.054 58.100 -0.188 0.000 1.252 196 Y CB 0.858 39.165 38.460 -0.255 0.000 1.123 196 Y HN 0.073 nan 8.280 nan 0.000 0.524 197 I N 0.889 121.448 120.570 -0.018 0.000 2.392 197 I HA 0.155 4.192 4.170 -0.221 0.000 0.295 197 I C 0.353 176.461 176.117 -0.015 0.000 0.985 197 I CA -0.785 60.515 61.300 -0.000 0.000 1.221 197 I CB 0.739 38.745 38.000 0.010 0.000 1.366 197 I HN 0.177 nan 8.210 nan 0.000 0.467 198 D N 0.000 120.394 120.400 -0.010 0.000 6.856 198 D HA 0.000 4.507 4.640 -0.221 0.000 0.175 198 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 198 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683