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 2zl3_1_D DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.287 176.300 -0.021 0.000 2.045 20 D CA 0.000 54.006 54.000 0.009 0.000 0.868 20 D CB 0.000 40.828 40.800 0.047 0.000 0.688 21 I N 2.921 123.439 120.570 -0.086 0.000 2.277 21 I HA -0.015 4.155 4.170 -0.000 0.000 0.243 21 I C 1.263 177.270 176.117 -0.183 0.000 1.094 21 I CA 1.276 62.463 61.300 -0.188 0.000 1.393 21 I CB -0.255 37.540 38.000 -0.341 0.000 1.078 21 I HN 0.586 nan 8.210 nan 0.000 0.417 22 Y N 0.477 120.763 120.300 -0.023 0.000 2.224 22 Y HA -0.206 4.344 4.550 -0.000 0.000 0.289 22 Y C 2.796 178.686 175.900 -0.018 0.000 1.146 22 Y CA 1.634 59.721 58.100 -0.022 0.000 1.182 22 Y CB -1.144 37.304 38.460 -0.019 0.000 0.983 22 Y HN 0.133 nan 8.280 nan 0.000 0.524 23 S N -0.315 115.458 115.700 0.122 0.000 2.368 23 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 23 S C 2.151 176.778 174.600 0.045 0.000 1.030 23 S CA 1.020 59.253 58.200 0.055 0.000 0.999 23 S CB -0.231 62.983 63.200 0.023 0.000 0.844 23 S HN 0.275 nan 8.310 nan 0.000 0.459 24 R N 1.214 121.727 120.500 0.021 0.000 2.081 24 R HA 0.035 4.375 4.340 -0.000 0.000 0.235 24 R C 1.987 178.298 176.300 0.017 0.000 1.131 24 R CA 1.061 57.167 56.100 0.009 0.000 0.960 24 R CB -1.014 29.273 30.300 -0.022 0.000 0.856 24 R HN 0.325 nan 8.270 nan 0.000 0.436 25 L N 0.802 122.030 121.223 0.009 0.000 2.201 25 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 25 L C 2.333 179.241 176.870 0.065 0.000 1.105 25 L CA 0.913 55.763 54.840 0.015 0.000 0.775 25 L CB -1.168 40.887 42.059 -0.007 0.000 0.913 25 L HN 0.175 nan 8.230 nan 0.000 0.440 26 L N 0.210 121.488 121.223 0.091 0.000 2.056 26 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 26 L C 2.550 179.511 176.870 0.151 0.000 1.078 26 L CA 1.672 56.590 54.840 0.130 0.000 0.749 26 L CB -0.556 41.574 42.059 0.119 0.000 0.901 26 L HN 0.136 nan 8.230 nan 0.000 0.433 27 K N -0.771 119.704 120.400 0.126 0.000 2.211 27 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 27 K C 0.967 177.619 176.600 0.087 0.000 1.047 27 K CA 1.550 57.909 56.287 0.120 0.000 0.935 27 K CB -0.069 32.483 32.500 0.087 0.000 0.728 27 K HN 0.441 nan 8.250 nan 0.000 0.452 28 D N 0.629 121.073 120.400 0.074 0.000 2.328 28 D HA 0.008 4.648 4.640 -0.000 0.000 0.226 28 D C -0.420 175.928 176.300 0.080 0.000 1.066 28 D CA 0.213 54.250 54.000 0.061 0.000 0.861 28 D CB 0.278 41.105 40.800 0.044 0.000 0.912 28 D HN 0.180 nan 8.370 nan 0.000 0.521 29 R N 0.248 120.809 120.500 0.101 0.000 3.322 29 R HA -0.151 4.189 4.340 -0.000 0.000 0.266 29 R C -0.464 175.919 176.300 0.139 0.000 1.072 29 R CA 0.391 56.560 56.100 0.115 0.000 0.715 29 R CB -2.372 27.979 30.300 0.086 0.000 1.199 29 R HN 0.266 nan 8.270 nan 0.000 0.421 30 I N 0.878 121.533 120.570 0.142 0.000 2.420 30 I HA 0.277 4.447 4.170 -0.000 0.000 0.282 30 I C 0.201 176.421 176.117 0.172 0.000 1.019 30 I CA -0.963 60.442 61.300 0.176 0.000 1.130 30 I CB 1.999 40.051 38.000 0.087 0.000 1.262 30 I HN -0.158 nan 8.210 nan 0.000 0.454 31 V N 7.285 127.329 119.914 0.217 0.000 2.394 31 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 31 V C -0.211 176.014 176.094 0.218 0.000 1.031 31 V CA -0.585 61.824 62.300 0.181 0.000 0.881 31 V CB 1.836 33.749 31.823 0.149 0.000 0.982 31 V HN 0.351 nan 8.190 nan 0.000 0.451 32 L N 6.060 127.378 121.223 0.159 0.000 2.287 32 L HA 0.524 4.864 4.340 -0.000 0.000 0.287 32 L C -0.449 176.473 176.870 0.087 0.000 1.022 32 L CA -0.294 54.642 54.840 0.160 0.000 0.814 32 L CB 1.357 43.510 42.059 0.155 0.000 1.217 32 L HN 0.548 nan 8.230 nan 0.000 0.420 33 L N 4.485 125.772 121.223 0.108 0.000 2.313 33 L HA 0.693 5.033 4.340 -0.000 0.000 0.273 33 L C -0.185 176.722 176.870 0.062 0.000 1.028 33 L CA -0.031 54.848 54.840 0.066 0.000 0.871 33 L CB 0.792 42.895 42.059 0.074 0.000 1.242 33 L HN 0.642 nan 8.230 nan 0.000 0.434 34 S N 2.902 118.623 115.700 0.035 0.000 2.526 34 S HA 1.016 5.486 4.470 -0.000 0.000 0.293 34 S C 0.062 174.674 174.600 0.019 0.000 1.092 34 S CA -0.066 58.157 58.200 0.039 0.000 0.980 34 S CB 1.661 64.892 63.200 0.051 0.000 1.048 34 S HN 1.892 nan 8.310 nan 0.000 0.483 35 G N 1.813 110.627 108.800 0.024 0.000 2.728 35 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.294 35 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.294 35 G C -0.839 174.071 174.900 0.015 0.000 1.342 35 G CA -0.629 44.481 45.100 0.017 0.000 0.866 35 G HN 0.991 nan 8.290 nan 0.000 0.534 36 E N -0.667 119.541 120.200 0.012 0.000 2.437 36 E HA 0.310 4.660 4.350 -0.000 0.000 0.263 36 E C 0.404 177.010 176.600 0.011 0.000 1.030 36 E CA 0.348 56.755 56.400 0.012 0.000 0.934 36 E CB 0.697 30.404 29.700 0.011 0.000 0.943 36 E HN 0.447 nan 8.360 nan 0.000 0.444 37 I N 2.864 123.442 120.570 0.014 0.000 2.392 37 I HA 0.255 4.425 4.170 -0.000 0.000 0.295 37 I C -0.103 176.021 176.117 0.011 0.000 0.985 37 I CA -0.477 60.832 61.300 0.015 0.000 1.221 37 I CB 0.972 38.985 38.000 0.022 0.000 1.366 37 I HN 0.647 nan 8.210 nan 0.000 0.467 38 N N 1.904 120.610 118.700 0.010 0.000 3.227 38 N HA 0.190 4.930 4.740 -0.000 0.000 0.241 38 N C -0.296 175.218 175.510 0.007 0.000 1.480 38 N CA -0.722 52.332 53.050 0.006 0.000 0.886 38 N CB 0.493 38.982 38.487 0.003 0.000 1.406 38 N HN 0.256 nan 8.380 nan 0.000 0.514 39 D N -0.313 120.090 120.400 0.005 0.000 2.170 39 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 39 D C 1.418 177.720 176.300 0.005 0.000 1.004 39 D CA 2.032 56.035 54.000 0.005 0.000 0.860 39 D CB -0.292 40.510 40.800 0.002 0.000 0.931 39 D HN 0.480 nan 8.370 nan 0.000 0.448 40 S N -0.832 114.869 115.700 0.001 0.000 2.345 40 S HA -0.112 4.358 4.470 -0.000 0.000 0.220 40 S C 2.065 176.662 174.600 -0.004 0.000 1.031 40 S CA 1.059 59.257 58.200 -0.003 0.000 0.996 40 S CB -0.241 62.955 63.200 -0.006 0.000 0.882 40 S HN 0.087 nan 8.310 nan 0.000 0.445 41 V N 1.959 121.871 119.914 -0.003 0.000 2.427 41 V HA -0.039 4.081 4.120 -0.000 0.000 0.248 41 V C 2.724 178.823 176.094 0.009 0.000 1.051 41 V CA 1.573 63.870 62.300 -0.004 0.000 1.048 41 V CB -1.184 30.638 31.823 -0.003 0.000 0.666 41 V HN 0.578 nan 8.190 nan 0.000 0.456 42 A N -0.465 122.365 122.820 0.017 0.000 1.929 42 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 42 A C 2.545 180.147 177.584 0.031 0.000 1.176 42 A CA 1.899 53.955 52.037 0.031 0.000 0.628 42 A CB -0.689 18.331 19.000 0.033 0.000 0.816 42 A HN 0.481 nan 8.150 nan 0.000 0.444 43 S N -0.633 115.079 115.700 0.020 0.000 2.399 43 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 43 S C 2.276 176.888 174.600 0.020 0.000 1.022 43 S CA 1.992 60.204 58.200 0.020 0.000 0.983 43 S CB -0.404 62.803 63.200 0.011 0.000 0.803 43 S HN 0.597 nan 8.310 nan 0.000 0.480 44 S N 0.493 116.199 115.700 0.009 0.000 2.357 44 S HA 0.091 4.561 4.470 -0.000 0.000 0.221 44 S C 1.795 176.405 174.600 0.016 0.000 1.031 44 S CA 1.095 59.295 58.200 -0.000 0.000 0.982 44 S CB -0.526 62.660 63.200 -0.022 0.000 0.853 44 S HN 0.615 nan 8.310 nan 0.000 0.458 45 I N 1.211 121.797 120.570 0.027 0.000 2.361 45 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 45 I C 2.111 178.270 176.117 0.069 0.000 1.133 45 I CA 0.794 62.123 61.300 0.048 0.000 1.413 45 I CB -0.156 37.878 38.000 0.055 0.000 1.073 45 I HN 0.213 nan 8.210 nan 0.000 0.424 46 V N 0.561 120.516 119.914 0.067 0.000 2.488 46 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 46 V C 2.634 178.783 176.094 0.091 0.000 1.046 46 V CA 1.626 63.977 62.300 0.085 0.000 1.053 46 V CB -0.742 31.128 31.823 0.079 0.000 0.679 46 V HN 0.462 nan 8.190 nan 0.000 0.458 47 A N -0.315 122.547 122.820 0.070 0.000 1.865 47 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 47 A C 2.167 179.816 177.584 0.108 0.000 1.191 47 A CA 2.220 54.300 52.037 0.072 0.000 0.623 47 A CB -0.527 18.491 19.000 0.030 0.000 0.826 47 A HN 0.619 nan 8.150 nan 0.000 0.444 48 Q N -1.080 118.774 119.800 0.089 0.000 2.050 48 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 48 Q C 2.068 178.187 176.000 0.198 0.000 0.980 48 Q CA 1.361 57.246 55.803 0.137 0.000 0.840 48 Q CB -0.361 28.432 28.738 0.090 0.000 0.898 48 Q HN 0.486 nan 8.270 nan 0.000 0.424 49 L N 0.538 121.845 121.223 0.139 0.000 2.013 49 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 49 L C 2.144 179.081 176.870 0.111 0.000 1.073 49 L CA 1.720 56.632 54.840 0.120 0.000 0.753 49 L CB -0.670 41.452 42.059 0.105 0.000 0.890 49 L HN 0.241 nan 8.230 nan 0.000 0.432 50 L N -2.452 118.845 121.223 0.124 0.000 2.017 50 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 50 L C 2.458 179.392 176.870 0.106 0.000 1.073 50 L CA 1.270 56.168 54.840 0.097 0.000 0.745 50 L CB -0.709 41.419 42.059 0.115 0.000 0.894 50 L HN 0.227 nan 8.230 nan 0.000 0.432 51 F N 0.909 120.871 119.950 0.019 0.000 2.069 51 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 51 F C 2.284 178.091 175.800 0.012 0.000 1.113 51 F CA 1.581 59.590 58.000 0.016 0.000 1.214 51 F CB -0.330 38.683 39.000 0.022 0.000 0.978 51 F HN -0.134 nan 8.300 nan 0.000 0.474 52 L N 0.181 121.442 121.223 0.063 0.000 2.189 52 L HA -0.269 4.071 4.340 -0.000 0.000 0.214 52 L C 2.521 179.303 176.870 -0.148 0.000 1.097 52 L CA 1.951 56.754 54.840 -0.060 0.000 0.764 52 L CB -0.740 41.365 42.059 0.077 0.000 0.900 52 L HN 0.384 nan 8.230 nan 0.000 0.436 53 E N 0.006 120.140 120.200 -0.111 0.000 2.072 53 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 53 E C 2.248 178.752 176.600 -0.161 0.000 0.982 53 E CA 0.914 57.244 56.400 -0.117 0.000 0.803 53 E CB 0.059 29.700 29.700 -0.099 0.000 0.755 53 E HN 0.452 nan 8.360 nan 0.000 0.453 54 A N 1.633 124.329 122.820 -0.206 0.000 1.883 54 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 54 A C 1.995 179.432 177.584 -0.245 0.000 1.186 54 A CA 1.678 53.590 52.037 -0.209 0.000 0.624 54 A CB -0.511 18.360 19.000 -0.215 0.000 0.822 54 A HN 0.242 nan 8.150 nan 0.000 0.444 55 E N 0.030 120.003 120.200 -0.379 0.000 2.012 55 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 55 E C 0.254 176.755 176.600 -0.164 0.000 1.007 55 E CA 1.360 57.584 56.400 -0.293 0.000 0.816 55 E CB -0.175 29.318 29.700 -0.346 0.000 0.762 55 E HN 0.673 nan 8.360 nan 0.000 0.451 56 D N -0.971 119.343 120.400 -0.143 0.000 2.613 56 D HA 0.095 4.735 4.640 -0.000 0.000 0.230 56 D C -2.577 173.675 176.300 -0.080 0.000 1.365 56 D CA -1.571 52.375 54.000 -0.090 0.000 0.976 56 D CB 2.083 42.845 40.800 -0.063 0.000 1.415 56 D HN -0.153 nan 8.370 nan 0.000 0.589 57 P HA 0.231 nan 4.420 nan 0.000 0.244 57 P C 0.231 177.500 177.300 -0.052 0.000 1.632 57 P CA 0.129 63.187 63.100 -0.070 0.000 0.944 57 P CB 0.906 32.556 31.700 -0.082 0.000 1.569 58 E N -0.025 120.151 120.200 -0.039 0.000 2.475 58 E HA 0.145 4.495 4.350 -0.000 0.000 0.205 58 E C 0.357 176.949 176.600 -0.014 0.000 0.822 58 E CA 0.353 56.737 56.400 -0.026 0.000 1.240 58 E CB 0.200 29.886 29.700 -0.023 0.000 1.222 58 E HN 0.074 nan 8.360 nan 0.000 0.581 59 K N 1.853 122.247 120.400 -0.010 0.000 2.380 59 K HA 0.051 4.371 4.320 -0.000 0.000 0.267 59 K C -0.296 176.312 176.600 0.014 0.000 0.990 59 K CA -0.149 56.141 56.287 0.005 0.000 0.946 59 K CB 0.293 32.797 32.500 0.007 0.000 0.937 59 K HN 0.112 nan 8.250 nan 0.000 0.491 60 D N 1.156 121.573 120.400 0.029 0.000 2.352 60 D HA 0.133 4.773 4.640 -0.000 0.000 0.238 60 D C 0.211 176.543 176.300 0.052 0.000 1.286 60 D CA 0.384 54.408 54.000 0.041 0.000 0.923 60 D CB 0.550 41.386 40.800 0.060 0.000 1.146 60 D HN 0.265 nan 8.370 nan 0.000 0.471 61 I N -0.517 120.090 120.570 0.062 0.000 2.582 61 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 61 I C 0.314 176.491 176.117 0.100 0.000 1.066 61 I CA -0.808 60.542 61.300 0.083 0.000 1.053 61 I CB 2.335 40.379 38.000 0.074 0.000 1.241 61 I HN 0.230 nan 8.210 nan 0.000 0.421 62 G N 6.014 114.905 108.800 0.151 0.000 2.547 62 G HA2 0.485 4.445 3.960 -0.000 0.000 0.327 62 G HA3 0.485 4.445 3.960 -0.000 0.000 0.327 62 G C -1.050 173.971 174.900 0.202 0.000 1.118 62 G CA -0.310 44.890 45.100 0.168 0.000 1.022 62 G HN 0.346 nan 8.290 nan 0.000 0.464 63 L N 3.856 125.120 121.223 0.069 0.000 2.282 63 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 63 L C -0.920 175.962 176.870 0.020 0.000 1.075 63 L CA -1.358 53.542 54.840 0.101 0.000 0.839 63 L CB -0.395 41.703 42.059 0.066 0.000 1.219 63 L HN 0.438 nan 8.230 nan 0.000 0.434 64 Y N 5.496 125.843 120.300 0.080 0.000 2.359 64 Y HA 0.397 4.947 4.550 -0.000 0.000 0.334 64 Y C 0.344 176.284 175.900 0.065 0.000 1.058 64 Y CA -0.059 58.087 58.100 0.077 0.000 1.244 64 Y CB 0.673 39.182 38.460 0.082 0.000 1.187 64 Y HN 0.401 nan 8.280 nan 0.000 0.510 65 I N 4.393 125.040 120.570 0.128 0.000 2.382 65 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 65 I C -0.283 175.889 176.117 0.092 0.000 1.002 65 I CA -0.523 60.834 61.300 0.094 0.000 1.135 65 I CB 1.170 39.197 38.000 0.046 0.000 1.288 65 I HN 0.608 nan 8.210 nan 0.000 0.448 66 N N 4.996 123.748 118.700 0.088 0.000 2.725 66 N HA 0.195 4.935 4.740 -0.000 0.000 0.248 66 N C -1.618 173.924 175.510 0.053 0.000 1.402 66 N CA 0.072 53.166 53.050 0.073 0.000 0.766 66 N CB 1.421 39.960 38.487 0.087 0.000 1.223 66 N HN 0.567 nan 8.380 nan 0.000 0.515 67 S N 1.901 117.624 115.700 0.039 0.000 2.541 67 S HA 0.612 5.082 4.470 -0.000 0.000 0.280 67 S C -2.290 172.316 174.600 0.010 0.000 1.112 67 S CA -1.240 56.976 58.200 0.027 0.000 0.925 67 S CB 1.925 65.142 63.200 0.029 0.000 1.067 67 S HN 0.283 nan 8.310 nan 0.000 0.479 68 P HA 0.310 nan 4.420 nan 0.000 0.255 68 P C 0.800 178.086 177.300 -0.024 0.000 1.248 68 P CA 0.667 63.764 63.100 -0.004 0.000 0.807 68 P CB -0.073 31.636 31.700 0.015 0.000 1.150 69 G N -1.117 107.676 108.800 -0.011 0.000 2.447 69 G HA2 0.295 4.255 3.960 -0.000 0.000 0.220 69 G HA3 0.295 4.255 3.960 -0.000 0.000 0.220 69 G C -0.365 174.542 174.900 0.010 0.000 1.261 69 G CA -0.463 44.631 45.100 -0.009 0.000 1.000 69 G HN 0.576 nan 8.290 nan 0.000 0.515 70 G N -2.684 106.126 108.800 0.016 0.000 2.356 70 G HA2 0.595 4.555 3.960 -0.000 0.000 0.281 70 G HA3 0.595 4.555 3.960 -0.000 0.000 0.281 70 G C -0.482 174.424 174.900 0.010 0.000 1.246 70 G CA 0.578 45.688 45.100 0.016 0.000 0.889 70 G HN 1.797 nan 8.290 nan 0.000 0.486 71 V N 1.456 121.372 119.914 0.003 0.000 2.763 71 V HA 0.133 4.253 4.120 -0.000 0.000 0.306 71 V C 1.764 177.845 176.094 -0.021 0.000 1.059 71 V CA 0.441 62.737 62.300 -0.007 0.000 1.138 71 V CB 0.974 32.794 31.823 -0.005 0.000 0.940 71 V HN 0.590 nan 8.190 nan 0.000 0.489 72 I N 2.918 123.464 120.570 -0.039 0.000 2.162 72 I HA -0.161 4.009 4.170 -0.000 0.000 0.238 72 I C 2.634 178.714 176.117 -0.061 0.000 1.076 72 I CA 1.705 62.960 61.300 -0.076 0.000 1.353 72 I CB -0.548 37.394 38.000 -0.097 0.000 1.063 72 I HN 0.953 nan 8.210 nan 0.000 0.408 73 T N -1.844 112.687 114.554 -0.038 0.000 2.822 73 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 73 T C 1.916 176.615 174.700 -0.002 0.000 1.064 73 T CA 1.756 63.844 62.100 -0.020 0.000 1.131 73 T CB -0.512 68.347 68.868 -0.015 0.000 0.858 73 T HN 0.191 nan 8.240 nan 0.000 0.483 74 S N 1.322 117.021 115.700 -0.001 0.000 2.371 74 S HA 0.135 4.605 4.470 -0.000 0.000 0.224 74 S C 2.471 177.092 174.600 0.035 0.000 1.029 74 S CA 0.865 59.074 58.200 0.016 0.000 0.978 74 S CB -1.025 62.181 63.200 0.012 0.000 0.833 74 S HN 0.764 nan 8.310 nan 0.000 0.466 75 G N 1.925 110.737 108.800 0.019 0.000 2.418 75 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 75 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 75 G C 1.302 176.272 174.900 0.117 0.000 1.158 75 G CA 0.609 45.737 45.100 0.047 0.000 0.771 75 G HN 0.436 nan 8.290 nan 0.000 0.545 76 L N 1.521 122.789 121.223 0.075 0.000 2.141 76 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 76 L C 3.266 180.241 176.870 0.176 0.000 1.094 76 L CA 1.364 56.316 54.840 0.187 0.000 0.763 76 L CB -0.417 41.701 42.059 0.098 0.000 0.908 76 L HN 0.454 nan 8.230 nan 0.000 0.437 77 S N 0.157 115.914 115.700 0.095 0.000 2.383 77 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 77 S C 1.910 176.563 174.600 0.088 0.000 1.026 77 S CA 0.747 58.983 58.200 0.061 0.000 0.981 77 S CB -0.466 62.755 63.200 0.035 0.000 0.818 77 S HN 0.371 nan 8.310 nan 0.000 0.472 78 I N 0.160 120.805 120.570 0.126 0.000 2.202 78 I HA -0.102 4.068 4.170 -0.000 0.000 0.242 78 I C 2.590 178.826 176.117 0.198 0.000 1.091 78 I CA 1.668 63.054 61.300 0.143 0.000 1.368 78 I CB -0.602 37.482 38.000 0.141 0.000 1.058 78 I HN 0.309 nan 8.210 nan 0.000 0.410 79 Y N 2.175 122.548 120.300 0.122 0.000 2.097 79 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 79 Y C 2.209 178.175 175.900 0.110 0.000 1.152 79 Y CA 1.624 59.808 58.100 0.140 0.000 1.136 79 Y CB -0.686 37.929 38.460 0.257 0.000 0.975 79 Y HN 0.187 nan 8.280 nan 0.000 0.498 80 D N -0.838 119.471 120.400 -0.151 0.000 2.218 80 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 80 D C 1.960 178.220 176.300 -0.067 0.000 0.976 80 D CA 1.768 55.612 54.000 -0.259 0.000 0.853 80 D CB -0.062 40.640 40.800 -0.163 0.000 0.939 80 D HN 0.442 nan 8.370 nan 0.000 0.481 81 T N 0.406 114.986 114.554 0.042 0.000 2.857 81 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 81 T C 2.150 176.931 174.700 0.134 0.000 1.048 81 T CA 0.542 62.740 62.100 0.163 0.000 1.139 81 T CB 0.033 68.990 68.868 0.148 0.000 0.874 81 T HN 0.136 nan 8.240 nan 0.000 0.455 82 M N 1.498 121.149 119.600 0.085 0.000 2.108 82 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 82 M C 1.983 178.306 176.300 0.038 0.000 1.066 82 M CA 1.351 56.696 55.300 0.075 0.000 1.107 82 M CB -0.356 32.316 32.600 0.119 0.000 1.356 82 M HN 0.127 nan 8.290 nan 0.000 0.406 83 N N -0.438 118.253 118.700 -0.014 0.000 2.376 83 N HA -0.055 4.685 4.740 -0.000 0.000 0.177 83 N C 1.442 176.987 175.510 0.059 0.000 1.024 83 N CA 0.822 53.861 53.050 -0.019 0.000 0.893 83 N CB -0.262 38.154 38.487 -0.118 0.000 0.980 83 N HN 0.247 nan 8.380 nan 0.000 0.439 84 F N 2.819 122.719 119.950 -0.084 0.000 2.206 84 F HA 0.101 4.628 4.527 -0.000 0.000 0.298 84 F C 1.011 176.791 175.800 -0.033 0.000 1.090 84 F CA 0.058 58.024 58.000 -0.057 0.000 1.323 84 F CB -0.329 38.639 39.000 -0.053 0.000 1.028 84 F HN -0.153 nan 8.300 nan 0.000 0.492 85 I N -0.861 119.626 120.570 -0.138 0.000 2.823 85 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 85 I C 1.365 177.385 176.117 -0.161 0.000 1.091 85 I CA -0.641 60.516 61.300 -0.239 0.000 1.365 85 I CB 0.747 38.683 38.000 -0.106 0.000 1.427 85 I HN -0.012 nan 8.210 nan 0.000 0.583 86 R N 1.772 122.172 120.500 -0.167 0.000 2.092 86 R HA 0.087 4.427 4.340 -0.000 0.000 0.231 86 R C -1.434 174.826 176.300 -0.066 0.000 1.119 86 R CA 0.489 56.523 56.100 -0.110 0.000 0.970 86 R CB -1.638 28.595 30.300 -0.111 0.000 0.864 86 R HN 0.644 nan 8.270 nan 0.000 0.440 87 P HA 0.067 nan 4.420 nan 0.000 0.276 87 P C -0.946 176.345 177.300 -0.014 0.000 1.261 87 P CA -0.059 63.024 63.100 -0.029 0.000 0.800 87 P CB 0.531 32.217 31.700 -0.023 0.000 1.066 88 D N 0.127 120.525 120.400 -0.003 0.000 2.295 88 D HA 0.190 4.830 4.640 -0.000 0.000 0.248 88 D C -0.347 175.961 176.300 0.014 0.000 1.154 88 D CA -0.093 53.908 54.000 0.003 0.000 0.857 88 D CB 0.913 41.715 40.800 0.003 0.000 1.117 88 D HN -0.033 nan 8.370 nan 0.000 0.468 89 V N 2.797 122.720 119.914 0.014 0.000 2.304 89 V HA 0.081 4.201 4.120 -0.000 0.000 0.262 89 V C 0.800 176.894 176.094 0.000 0.000 1.061 89 V CA -0.400 61.915 62.300 0.025 0.000 0.872 89 V CB 0.874 32.722 31.823 0.042 0.000 1.077 89 V HN 0.415 nan 8.190 nan 0.000 0.480 90 S N 4.098 119.798 115.700 0.000 0.000 2.592 90 S HA 0.526 4.996 4.470 -0.000 0.000 0.271 90 S C 0.370 174.934 174.600 -0.060 0.000 1.326 90 S CA -0.239 57.934 58.200 -0.045 0.000 1.024 90 S CB 0.882 64.102 63.200 0.033 0.000 0.921 90 S HN 0.930 nan 8.310 nan 0.000 0.527 91 T N 1.725 116.204 114.554 -0.125 0.000 2.824 91 T HA 0.705 5.055 4.350 -0.000 0.000 0.282 91 T C -0.857 173.770 174.700 -0.121 0.000 0.993 91 T CA -0.726 61.306 62.100 -0.114 0.000 0.967 91 T CB 0.742 69.552 68.868 -0.096 0.000 0.960 91 T HN 0.316 nan 8.240 nan 0.000 0.441 92 I N 2.594 123.046 120.570 -0.196 0.000 2.410 92 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 92 I C 0.179 176.236 176.117 -0.099 0.000 1.009 92 I CA -0.699 60.488 61.300 -0.188 0.000 1.111 92 I CB 1.506 39.169 38.000 -0.562 0.000 1.262 92 I HN 0.936 nan 8.210 nan 0.000 0.443 93 C N 8.777 128.070 119.300 -0.012 0.000 2.415 93 C HA 0.810 5.270 4.460 -0.000 0.000 0.369 93 C C 0.099 175.125 174.990 0.061 0.000 1.279 93 C CA -0.475 58.557 59.018 0.023 0.000 1.886 93 C CB -1.174 26.574 27.740 0.014 0.000 2.468 93 C HN 0.742 nan 8.230 nan 0.000 0.553 94 I N 4.823 125.447 120.570 0.090 0.000 2.619 94 I HA 0.749 4.919 4.170 -0.000 0.000 0.292 94 I C 0.566 176.737 176.117 0.091 0.000 1.100 94 I CA 0.146 61.513 61.300 0.111 0.000 1.043 94 I CB 1.719 39.821 38.000 0.170 0.000 1.239 94 I HN 0.976 nan 8.210 nan 0.000 0.420 95 G N 5.174 114.024 108.800 0.083 0.000 5.206 95 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.328 95 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.328 95 G C 0.016 174.953 174.900 0.061 0.000 1.382 95 G CA 1.082 46.224 45.100 0.070 0.000 0.994 95 G HN 1.343 nan 8.290 nan 0.000 0.800 96 Q N -1.542 118.290 119.800 0.053 0.000 2.633 96 Q HA 0.712 5.052 4.340 -0.000 0.000 0.289 96 Q C -1.077 174.935 176.000 0.021 0.000 0.940 96 Q CA -0.233 55.593 55.803 0.038 0.000 0.785 96 Q CB 1.464 30.229 28.738 0.046 0.000 1.467 96 Q HN 2.117 nan 8.270 nan 0.000 0.401 97 A N 0.593 123.409 122.820 -0.008 0.000 2.679 97 A HA 0.823 5.143 4.320 -0.000 0.000 0.288 97 A C -1.180 176.357 177.584 -0.078 0.000 1.160 97 A CA 0.129 52.151 52.037 -0.025 0.000 0.763 97 A CB 0.862 19.853 19.000 -0.016 0.000 1.270 97 A HN 1.034 nan 8.150 nan 0.000 0.417 98 A N 1.568 124.325 122.820 -0.106 0.000 2.354 98 A HA 1.044 5.364 4.320 -0.000 0.000 0.321 98 A C 0.840 178.276 177.584 -0.247 0.000 1.125 98 A CA 0.316 52.221 52.037 -0.219 0.000 0.799 98 A CB 0.762 19.619 19.000 -0.239 0.000 1.293 98 A HN 2.836 nan 8.150 nan 0.000 0.452 99 A N 0.275 122.830 122.820 -0.443 0.000 5.695 99 A HA -0.268 4.052 4.320 -0.000 0.000 0.297 99 A C 1.506 179.018 177.584 -0.120 0.000 1.947 99 A CA 2.156 53.868 52.037 -0.543 0.000 0.717 99 A CB -1.697 16.976 19.000 -0.545 0.000 1.252 99 A HN 2.195 nan 8.150 nan 0.000 0.378 100 M N 0.626 120.210 119.600 -0.026 0.000 2.331 100 M HA -0.064 4.416 4.480 -0.000 0.000 0.260 100 M C 1.781 178.124 176.300 0.071 0.000 1.072 100 M CA 2.730 58.041 55.300 0.018 0.000 1.065 100 M CB -1.506 31.085 32.600 -0.016 0.000 1.392 100 M HN 1.170 nan 8.290 nan 0.000 0.427 101 G N -1.191 107.618 108.800 0.014 0.000 2.402 101 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.216 101 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.216 101 G C 1.506 176.421 174.900 0.024 0.000 1.162 101 G CA 0.787 45.898 45.100 0.020 0.000 0.777 101 G HN 0.649 nan 8.290 nan 0.000 0.539 102 A N 0.203 123.023 122.820 -0.000 0.000 1.968 102 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 102 A C 2.087 179.691 177.584 0.034 0.000 1.169 102 A CA 1.192 53.224 52.037 -0.008 0.000 0.638 102 A CB -0.470 18.501 19.000 -0.049 0.000 0.812 102 A HN 0.351 nan 8.150 nan 0.000 0.446 103 F N 0.870 120.774 119.950 -0.077 0.000 2.069 103 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 103 F C 1.914 177.637 175.800 -0.128 0.000 1.113 103 F CA 2.013 59.953 58.000 -0.100 0.000 1.214 103 F CB -0.263 38.679 39.000 -0.097 0.000 0.978 103 F HN 0.149 nan 8.300 nan 0.000 0.474 104 L N -0.438 120.860 121.223 0.125 0.000 2.083 104 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 104 L C 2.415 179.249 176.870 -0.059 0.000 1.083 104 L CA 0.916 55.779 54.840 0.038 0.000 0.752 104 L CB -0.841 41.292 42.059 0.123 0.000 0.899 104 L HN 0.302 nan 8.230 nan 0.000 0.433 105 L N 0.266 121.458 121.223 -0.050 0.000 2.012 105 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 105 L C 2.686 179.482 176.870 -0.123 0.000 1.073 105 L CA 2.244 57.041 54.840 -0.071 0.000 0.748 105 L CB -0.577 41.451 42.059 -0.051 0.000 0.891 105 L HN 0.352 nan 8.230 nan 0.000 0.431 106 S N -2.733 112.868 115.700 -0.165 0.000 2.603 106 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 106 S C 1.440 175.883 174.600 -0.262 0.000 0.972 106 S CA 0.579 58.661 58.200 -0.197 0.000 0.935 106 S CB -1.300 61.784 63.200 -0.193 0.000 0.769 106 S HN 0.519 nan 8.310 nan 0.000 0.536 107 C N 1.642 120.778 119.300 -0.274 0.000 2.974 107 C HA 0.528 4.988 4.460 -0.000 0.000 0.282 107 C C 1.664 176.625 174.990 -0.049 0.000 1.292 107 C CA -0.937 57.956 59.018 -0.208 0.000 1.710 107 C CB -1.322 26.218 27.740 -0.332 0.000 2.036 107 C HN 0.698 nan 8.230 nan 0.000 0.629 108 G N 0.763 109.511 108.800 -0.088 0.000 2.636 108 G HA2 0.456 4.416 3.960 -0.000 0.000 0.246 108 G HA3 0.456 4.416 3.960 -0.000 0.000 0.246 108 G C 0.285 175.138 174.900 -0.079 0.000 1.216 108 G CA 0.198 45.252 45.100 -0.076 0.000 0.854 108 G HN 0.655 nan 8.290 nan 0.000 0.572 109 A N 0.498 123.276 122.820 -0.069 0.000 2.587 109 A HA 0.186 4.506 4.320 -0.000 0.000 0.235 109 A C 0.964 178.489 177.584 -0.097 0.000 1.044 109 A CA 0.294 52.294 52.037 -0.062 0.000 0.754 109 A CB -0.001 18.969 19.000 -0.050 0.000 0.968 109 A HN 0.725 nan 8.150 nan 0.000 0.509 110 K N 1.551 121.909 120.400 -0.071 0.000 2.491 110 K HA 0.241 4.561 4.320 -0.000 0.000 0.279 110 K C 1.384 177.928 176.600 -0.094 0.000 1.026 110 K CA 1.280 57.520 56.287 -0.079 0.000 1.070 110 K CB -0.224 32.246 32.500 -0.050 0.000 0.887 110 K HN 1.570 nan 8.250 nan 0.000 0.481 111 G N 3.960 112.684 108.800 -0.127 0.000 2.299 111 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.237 111 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.237 111 G C 0.384 175.135 174.900 -0.249 0.000 1.027 111 G CA 0.278 45.302 45.100 -0.126 0.000 0.619 111 G HN 0.658 nan 8.290 nan 0.000 0.513 112 K N 0.748 120.941 120.400 -0.345 0.000 2.570 112 K HA 0.261 4.581 4.320 -0.000 0.000 0.210 112 K C 0.473 176.416 176.600 -1.095 0.000 1.048 112 K CA -0.328 55.559 56.287 -0.667 0.000 1.167 112 K CB 0.431 32.789 32.500 -0.237 0.000 0.892 112 K HN 0.259 nan 8.250 nan 0.000 0.480 113 R N 1.054 121.028 120.500 -0.876 0.000 2.204 113 R HA 0.269 4.609 4.340 -0.000 0.000 0.341 113 R C -0.737 175.174 176.300 -0.649 0.000 1.035 113 R CA -0.251 55.481 56.100 -0.613 0.000 0.887 113 R CB 0.298 30.415 30.300 -0.306 0.000 1.114 113 R HN -0.067 nan 8.270 nan 0.000 0.473 114 F N -0.093 119.816 119.950 -0.069 0.000 2.572 114 F HA 0.606 5.133 4.527 -0.000 0.000 0.342 114 F C 0.674 176.435 175.800 -0.066 0.000 1.064 114 F CA -1.042 56.919 58.000 -0.065 0.000 1.008 114 F CB 1.811 40.765 39.000 -0.076 0.000 1.303 114 F HN 0.251 nan 8.300 nan 0.000 0.492 115 S N 0.319 116.127 115.700 0.180 0.000 2.537 115 S HA 0.678 5.148 4.470 -0.000 0.000 0.270 115 S C -1.336 173.297 174.600 0.056 0.000 1.142 115 S CA -0.705 57.541 58.200 0.077 0.000 0.870 115 S CB 0.785 64.008 63.200 0.039 0.000 1.112 115 S HN 0.569 nan 8.310 nan 0.000 0.466 116 L N 3.975 125.222 121.223 0.041 0.000 2.421 116 L HA 0.387 4.727 4.340 -0.000 0.000 0.263 116 L C -1.444 175.413 176.870 -0.022 0.000 1.122 116 L CA -2.167 52.688 54.840 0.025 0.000 0.804 116 L CB 0.730 42.825 42.059 0.060 0.000 1.150 116 L HN 0.528 nan 8.230 nan 0.000 0.457 117 P HA -0.199 nan 4.420 nan 0.000 0.215 117 P C 0.713 177.796 177.300 -0.361 0.000 1.163 117 P CA 1.569 64.510 63.100 -0.266 0.000 0.894 117 P CB 0.072 31.534 31.700 -0.397 0.000 0.791 118 H N -1.862 117.218 119.070 0.017 0.000 2.537 118 H HA 0.321 4.877 4.556 -0.000 0.000 0.295 118 H C 0.305 175.642 175.328 0.016 0.000 1.054 118 H CA -0.003 56.053 56.048 0.013 0.000 1.156 118 H CB -0.153 29.616 29.762 0.012 0.000 1.468 118 H HN 0.105 nan 8.280 nan 0.000 0.551 119 S N 1.699 117.440 115.700 0.070 0.000 2.603 119 S HA 0.326 4.796 4.470 -0.000 0.000 0.268 119 S C 0.761 175.385 174.600 0.039 0.000 1.317 119 S CA -0.641 57.594 58.200 0.058 0.000 1.012 119 S CB 1.352 64.577 63.200 0.042 0.000 0.926 119 S HN 0.305 nan 8.310 nan 0.000 0.539 120 R N 1.103 121.628 120.500 0.041 0.000 2.562 120 R HA 0.573 4.913 4.340 -0.000 0.000 0.298 120 R C -1.331 174.968 176.300 -0.002 0.000 0.961 120 R CA -0.618 55.506 56.100 0.040 0.000 0.881 120 R CB 0.781 31.140 30.300 0.099 0.000 1.159 120 R HN 0.403 nan 8.270 nan 0.000 0.450 121 I N 3.091 123.626 120.570 -0.059 0.000 2.436 121 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 121 I C -0.113 175.854 176.117 -0.251 0.000 1.010 121 I CA -0.298 60.928 61.300 -0.124 0.000 1.098 121 I CB 1.751 39.687 38.000 -0.107 0.000 1.266 121 I HN 0.339 nan 8.210 nan 0.000 0.434 122 M N 8.386 127.788 119.600 -0.330 0.000 2.326 122 M HA 0.614 5.094 4.480 -0.000 0.000 0.292 122 M C -1.648 174.439 176.300 -0.353 0.000 1.081 122 M CA -0.588 54.392 55.300 -0.533 0.000 0.919 122 M CB 2.072 33.985 32.600 -1.144 0.000 1.634 122 M HN 0.593 nan 8.290 nan 0.000 0.451 123 I N 2.051 122.502 120.570 -0.198 0.000 2.797 123 I HA 0.780 4.950 4.170 -0.000 0.000 0.307 123 I C -0.816 175.339 176.117 0.063 0.000 1.033 123 I CA -0.585 60.688 61.300 -0.046 0.000 1.071 123 I CB 2.326 40.383 38.000 0.094 0.000 1.255 123 I HN 0.976 nan 8.210 nan 0.000 0.445 124 H N 1.573 120.646 119.070 0.006 0.000 2.917 124 H HA 0.431 4.987 4.556 -0.000 0.000 0.269 124 H C -1.746 173.583 175.328 0.002 0.000 1.488 124 H CA -1.189 54.861 56.048 0.004 0.000 1.173 124 H CB 1.202 30.954 29.762 -0.016 0.000 1.868 124 H HN 0.769 nan 8.280 nan 0.000 0.600 125 Q N 0.964 120.698 119.800 -0.110 0.000 2.215 125 Q HA 0.527 4.867 4.340 -0.000 0.000 0.256 125 Q C -2.693 173.002 176.000 -0.509 0.000 0.972 125 Q CA -2.151 53.533 55.803 -0.199 0.000 0.889 125 Q CB 2.177 30.847 28.738 -0.114 0.000 1.281 125 Q HN 0.380 nan 8.270 nan 0.000 0.456 126 P HA 0.028 nan 4.420 nan 0.000 0.269 126 P C -0.820 176.335 177.300 -0.243 0.000 1.209 126 P CA 0.131 63.058 63.100 -0.288 0.000 0.776 126 P CB 0.793 32.402 31.700 -0.152 0.000 0.876 127 L N 1.136 122.245 121.223 -0.191 0.000 2.332 127 L HA 0.869 5.209 4.340 -0.000 0.000 0.269 127 L C 1.075 177.906 176.870 -0.065 0.000 1.016 127 L CA -0.317 54.456 54.840 -0.111 0.000 0.809 127 L CB 1.790 43.807 42.059 -0.070 0.000 1.280 127 L HN 0.676 nan 8.230 nan 0.000 0.447 128 G N -0.593 108.180 108.800 -0.044 0.000 2.335 128 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 128 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 128 G C -1.462 173.424 174.900 -0.023 0.000 1.261 128 G CA 0.062 45.143 45.100 -0.031 0.000 0.871 128 G HN 0.947 nan 8.290 nan 0.000 0.491 129 G N -1.800 106.988 108.800 -0.020 0.000 2.623 129 G HA2 0.949 4.909 3.960 -0.000 0.000 0.290 129 G HA3 0.949 4.909 3.960 -0.000 0.000 0.290 129 G C -1.185 173.707 174.900 -0.014 0.000 1.437 129 G CA 0.492 45.583 45.100 -0.015 0.000 0.798 129 G HN 2.168 nan 8.290 nan 0.000 0.488 130 A N -0.118 122.695 122.820 -0.012 0.000 2.577 130 A HA 0.813 5.133 4.320 -0.000 0.000 0.297 130 A C -1.178 176.401 177.584 -0.008 0.000 1.060 130 A CA -0.438 51.593 52.037 -0.010 0.000 0.697 130 A CB 2.320 21.313 19.000 -0.012 0.000 1.281 130 A HN 0.712 nan 8.150 nan 0.000 0.402 131 Q N 0.376 120.171 119.800 -0.007 0.000 2.484 131 Q HA 0.761 5.101 4.340 -0.000 0.000 0.285 131 Q C 0.050 176.046 176.000 -0.006 0.000 1.097 131 Q CA 0.491 56.290 55.803 -0.006 0.000 0.802 131 Q CB 2.265 31.000 28.738 -0.005 0.000 1.444 131 Q HN 2.552 nan 8.270 nan 0.000 0.429 132 G N 1.090 109.887 108.800 -0.005 0.000 2.409 132 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.421 132 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.421 132 G C -1.166 173.732 174.900 -0.005 0.000 1.259 132 G CA -0.764 44.334 45.100 -0.005 0.000 1.011 132 G HN 0.527 nan 8.290 nan 0.000 0.497 133 Q N 0.012 119.809 119.800 -0.004 0.000 2.395 133 Q HA 0.412 4.752 4.340 -0.000 0.000 0.271 133 Q C 1.908 177.905 176.000 -0.005 0.000 1.026 133 Q CA 0.367 56.168 55.803 -0.004 0.000 0.900 133 Q CB 1.003 29.739 28.738 -0.004 0.000 1.266 133 Q HN 1.351 nan 8.270 nan 0.000 0.430 134 A N 1.974 124.791 122.820 -0.005 0.000 1.915 134 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 134 A C 2.112 179.693 177.584 -0.005 0.000 1.198 134 A CA 2.535 54.569 52.037 -0.005 0.000 0.647 134 A CB -0.957 18.040 19.000 -0.004 0.000 0.825 134 A HN 0.872 nan 8.150 nan 0.000 0.456 135 S N -0.626 115.071 115.700 -0.005 0.000 2.447 135 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 135 S C 1.306 175.903 174.600 -0.006 0.000 1.006 135 S CA 1.249 59.446 58.200 -0.005 0.000 0.957 135 S CB -0.372 62.826 63.200 -0.005 0.000 0.773 135 S HN 0.570 nan 8.310 nan 0.000 0.507 136 D N 1.767 122.163 120.400 -0.006 0.000 2.137 136 D HA 0.110 4.750 4.640 -0.000 0.000 0.202 136 D C 1.944 178.239 176.300 -0.008 0.000 0.970 136 D CA 0.879 54.875 54.000 -0.007 0.000 0.837 136 D CB -0.241 40.555 40.800 -0.006 0.000 0.981 136 D HN 0.426 nan 8.370 nan 0.000 0.475 137 I N 1.313 121.879 120.570 -0.008 0.000 2.179 137 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 137 I C 2.563 178.675 176.117 -0.010 0.000 1.088 137 I CA 1.117 62.412 61.300 -0.009 0.000 1.357 137 I CB -0.209 37.786 38.000 -0.008 0.000 1.051 137 I HN 0.011 nan 8.210 nan 0.000 0.409 138 E N 1.608 121.803 120.200 -0.008 0.000 2.085 138 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 138 E C 2.304 178.898 176.600 -0.009 0.000 0.994 138 E CA 1.463 57.858 56.400 -0.009 0.000 0.801 138 E CB -0.050 29.645 29.700 -0.007 0.000 0.743 138 E HN 0.474 nan 8.360 nan 0.000 0.453 139 I N 0.861 121.426 120.570 -0.009 0.000 2.179 139 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 139 I C 2.470 178.580 176.117 -0.011 0.000 1.088 139 I CA 1.108 62.403 61.300 -0.009 0.000 1.357 139 I CB -0.313 37.682 38.000 -0.008 0.000 1.051 139 I HN 0.226 nan 8.210 nan 0.000 0.409 140 I N -0.095 120.468 120.570 -0.012 0.000 2.226 140 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 140 I C 2.798 178.905 176.117 -0.017 0.000 1.100 140 I CA 1.269 62.560 61.300 -0.014 0.000 1.374 140 I CB -0.466 37.526 38.000 -0.014 0.000 1.057 140 I HN 0.216 nan 8.210 nan 0.000 0.413 141 S N 1.258 116.948 115.700 -0.016 0.000 2.359 141 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 141 S C 1.896 176.485 174.600 -0.018 0.000 1.035 141 S CA 1.738 59.928 58.200 -0.018 0.000 1.018 141 S CB -0.321 62.870 63.200 -0.015 0.000 0.876 141 S HN 0.424 nan 8.310 nan 0.000 0.448 142 N N 1.080 119.771 118.700 -0.015 0.000 2.166 142 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 142 N C 1.756 177.257 175.510 -0.015 0.000 1.019 142 N CA 1.417 54.459 53.050 -0.014 0.000 0.856 142 N CB -0.610 37.871 38.487 -0.011 0.000 0.993 142 N HN 0.529 nan 8.380 nan 0.000 0.426 143 E N 1.298 121.488 120.200 -0.016 0.000 2.106 143 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 143 E C 1.793 178.379 176.600 -0.024 0.000 0.984 143 E CA 0.430 56.819 56.400 -0.018 0.000 0.806 143 E CB -0.331 29.359 29.700 -0.018 0.000 0.750 143 E HN 0.159 nan 8.360 nan 0.000 0.458 144 I N 0.355 120.909 120.570 -0.027 0.000 2.315 144 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 144 I C 1.982 178.077 176.117 -0.037 0.000 1.117 144 I CA 1.018 62.296 61.300 -0.036 0.000 1.404 144 I CB -0.458 37.520 38.000 -0.037 0.000 1.071 144 I HN 0.254 nan 8.210 nan 0.000 0.419 145 L N -0.173 121.033 121.223 -0.029 0.000 2.072 145 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 145 L C 2.648 179.507 176.870 -0.020 0.000 1.079 145 L CA 0.885 55.710 54.840 -0.025 0.000 0.752 145 L CB -0.442 41.605 42.059 -0.019 0.000 0.906 145 L HN 0.145 nan 8.230 nan 0.000 0.436 146 R N -0.266 120.224 120.500 -0.017 0.000 2.115 146 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 146 R C 2.246 178.538 176.300 -0.013 0.000 1.111 146 R CA 0.959 57.053 56.100 -0.011 0.000 0.976 146 R CB -0.178 30.117 30.300 -0.008 0.000 0.870 146 R HN 0.317 nan 8.270 nan 0.000 0.445 147 L N 0.755 121.964 121.223 -0.024 0.000 2.027 147 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 147 L C 2.619 179.465 176.870 -0.040 0.000 1.074 147 L CA 1.343 56.161 54.840 -0.036 0.000 0.745 147 L CB -0.408 41.619 42.059 -0.053 0.000 0.898 147 L HN 0.163 nan 8.230 nan 0.000 0.433 148 K N 0.155 120.530 120.400 -0.042 0.000 2.059 148 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 148 K C 1.943 178.536 176.600 -0.011 0.000 1.050 148 K CA 1.776 58.040 56.287 -0.038 0.000 0.927 148 K CB -0.369 32.107 32.500 -0.040 0.000 0.714 148 K HN 0.360 nan 8.250 nan 0.000 0.447 149 G N 1.516 110.313 108.800 -0.004 0.000 2.421 149 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 149 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 149 G C 1.404 176.321 174.900 0.028 0.000 1.171 149 G CA 0.855 45.961 45.100 0.010 0.000 0.775 149 G HN 0.340 nan 8.290 nan 0.000 0.543 150 L N 0.508 121.748 121.223 0.028 0.000 2.012 150 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 150 L C 2.702 179.627 176.870 0.093 0.000 1.073 150 L CA 1.779 56.653 54.840 0.057 0.000 0.748 150 L CB -0.452 41.635 42.059 0.047 0.000 0.891 150 L HN 0.119 nan 8.230 nan 0.000 0.431 151 M N -0.351 119.281 119.600 0.055 0.000 2.065 151 M HA -0.227 4.253 4.480 -0.000 0.000 0.259 151 M C 2.184 178.590 176.300 0.177 0.000 1.071 151 M CA 1.732 57.092 55.300 0.099 0.000 1.109 151 M CB -1.633 30.949 32.600 -0.031 0.000 1.313 151 M HN 0.408 nan 8.290 nan 0.000 0.408 152 N N 0.468 119.225 118.700 0.096 0.000 2.061 152 N HA -0.116 4.624 4.740 -0.000 0.000 0.193 152 N C 1.854 177.408 175.510 0.074 0.000 1.030 152 N CA 1.651 54.751 53.050 0.082 0.000 0.856 152 N CB -0.354 38.160 38.487 0.045 0.000 1.023 152 N HN 0.281 nan 8.380 nan 0.000 0.424 153 S N 1.449 117.189 115.700 0.067 0.000 2.351 153 S HA -0.066 4.404 4.470 -0.000 0.000 0.220 153 S C 2.172 176.801 174.600 0.049 0.000 1.035 153 S CA 0.905 59.135 58.200 0.051 0.000 1.031 153 S CB -0.336 62.896 63.200 0.053 0.000 0.928 153 S HN 0.283 nan 8.310 nan 0.000 0.433 154 I N 0.852 121.471 120.570 0.083 0.000 2.208 154 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 154 I C 1.773 177.845 176.117 -0.075 0.000 1.097 154 I CA 0.919 62.234 61.300 0.025 0.000 1.363 154 I CB -0.286 37.759 38.000 0.076 0.000 1.051 154 I HN 0.198 nan 8.210 nan 0.000 0.413 155 L N 0.342 121.570 121.223 0.009 0.000 2.713 155 L HA 0.122 4.462 4.340 -0.000 0.000 0.245 155 L C 1.347 178.222 176.870 0.009 0.000 1.169 155 L CA 0.659 55.492 54.840 -0.012 0.000 0.962 155 L CB -0.415 41.724 42.059 0.134 0.000 1.161 155 L HN 0.146 nan 8.230 nan 0.000 0.427 156 A N -2.007 120.804 122.820 -0.014 0.000 1.937 156 A HA 0.045 4.365 4.320 -0.000 0.000 0.198 156 A C 1.919 179.474 177.584 -0.047 0.000 1.635 156 A CA 0.310 52.331 52.037 -0.028 0.000 1.111 156 A CB -0.190 18.802 19.000 -0.013 0.000 1.165 156 A HN 0.350 nan 8.150 nan 0.000 0.460 157 Q N 0.345 120.123 119.800 -0.037 0.000 2.167 157 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 157 Q C 1.229 177.197 176.000 -0.055 0.000 0.970 157 Q CA 1.671 57.453 55.803 -0.036 0.000 0.855 157 Q CB -0.052 28.677 28.738 -0.014 0.000 0.911 157 Q HN 0.623 nan 8.270 nan 0.000 0.438 158 N N -0.248 118.402 118.700 -0.083 0.000 2.290 158 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 158 N C 1.863 177.320 175.510 -0.087 0.000 1.016 158 N CA 1.425 54.414 53.050 -0.102 0.000 0.871 158 N CB 0.010 38.393 38.487 -0.172 0.000 0.987 158 N HN 0.283 nan 8.380 nan 0.000 0.431 159 S N -0.947 114.703 115.700 -0.082 0.000 2.439 159 S HA 0.219 4.689 4.470 -0.000 0.000 0.224 159 S C 1.569 176.097 174.600 -0.119 0.000 1.029 159 S CA 0.890 59.037 58.200 -0.089 0.000 0.946 159 S CB 0.210 63.358 63.200 -0.087 0.000 0.797 159 S HN 0.377 nan 8.310 nan 0.000 0.504 160 G N 0.437 109.172 108.800 -0.109 0.000 2.179 160 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 160 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 160 G C -0.043 174.778 174.900 -0.131 0.000 0.990 160 G CA -0.068 44.970 45.100 -0.104 0.000 0.646 160 G HN 0.470 nan 8.290 nan 0.000 0.517 161 Q N 0.770 120.468 119.800 -0.170 0.000 2.318 161 Q HA 0.617 4.957 4.340 -0.000 0.000 0.222 161 Q C 0.912 176.850 176.000 -0.103 0.000 1.003 161 Q CA 0.404 56.094 55.803 -0.189 0.000 0.936 161 Q CB 1.313 29.886 28.738 -0.275 0.000 1.204 161 Q HN 0.780 nan 8.270 nan 0.000 0.524 162 S N -0.755 114.895 115.700 -0.083 0.000 2.672 162 S HA 0.329 4.799 4.470 -0.000 0.000 0.276 162 S C 1.282 175.863 174.600 -0.032 0.000 1.207 162 S CA -0.726 57.445 58.200 -0.049 0.000 1.002 162 S CB 0.635 63.811 63.200 -0.041 0.000 0.998 162 S HN 0.598 nan 8.310 nan 0.000 0.542 163 L N 1.082 122.294 121.223 -0.019 0.000 1.990 163 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 163 L C 2.883 179.748 176.870 -0.008 0.000 1.072 163 L CA 2.315 57.151 54.840 -0.007 0.000 0.755 163 L CB -0.676 41.381 42.059 -0.003 0.000 0.889 163 L HN 0.981 nan 8.230 nan 0.000 0.432 164 E N -1.087 119.105 120.200 -0.013 0.000 2.204 164 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 164 E C 2.009 178.597 176.600 -0.020 0.000 0.989 164 E CA 0.951 57.342 56.400 -0.015 0.000 0.824 164 E CB -0.227 29.464 29.700 -0.015 0.000 0.756 164 E HN 0.366 nan 8.360 nan 0.000 0.477 165 Q N 1.093 120.878 119.800 -0.024 0.000 2.016 165 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 165 Q C 2.100 178.094 176.000 -0.010 0.000 0.978 165 Q CA 1.464 57.251 55.803 -0.027 0.000 0.833 165 Q CB -0.130 28.579 28.738 -0.047 0.000 0.895 165 Q HN 0.354 nan 8.270 nan 0.000 0.427 166 I N 0.629 121.203 120.570 0.007 0.000 2.454 166 I HA -0.164 4.006 4.170 -0.000 0.000 0.254 166 I C 2.045 178.171 176.117 0.015 0.000 1.156 166 I CA 1.249 62.577 61.300 0.047 0.000 1.433 166 I CB -1.652 36.382 38.000 0.058 0.000 1.082 166 I HN 0.291 nan 8.210 nan 0.000 0.432 167 A N 0.819 123.638 122.820 -0.001 0.000 1.872 167 A HA -0.175 4.145 4.320 -0.000 0.000 0.214 167 A C 2.394 179.961 177.584 -0.028 0.000 1.187 167 A CA 1.225 53.257 52.037 -0.009 0.000 0.614 167 A CB -0.375 18.620 19.000 -0.008 0.000 0.826 167 A HN 0.286 nan 8.150 nan 0.000 0.442 168 K N -0.439 119.937 120.400 -0.041 0.000 2.097 168 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 168 K C 1.363 177.898 176.600 -0.108 0.000 1.050 168 K CA 1.441 57.693 56.287 -0.058 0.000 0.938 168 K CB -0.173 32.294 32.500 -0.054 0.000 0.718 168 K HN 0.389 nan 8.250 nan 0.000 0.442 169 D N -0.152 120.145 120.400 -0.171 0.000 2.149 169 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 169 D C 1.732 177.881 176.300 -0.252 0.000 0.972 169 D CA 1.441 55.208 54.000 -0.388 0.000 0.835 169 D CB -0.239 40.188 40.800 -0.623 0.000 0.966 169 D HN 0.305 nan 8.370 nan 0.000 0.476 170 T N -1.775 112.726 114.554 -0.089 0.000 3.169 170 T HA -0.020 4.330 4.350 -0.000 0.000 0.250 170 T C 1.261 175.972 174.700 0.019 0.000 1.111 170 T CA 0.089 62.198 62.100 0.016 0.000 1.010 170 T CB 0.263 69.168 68.868 0.062 0.000 0.984 170 T HN -0.203 nan 8.240 nan 0.000 0.537 171 D N 1.639 122.032 120.400 -0.011 0.000 2.178 171 D HA -0.025 4.615 4.640 -0.000 0.000 0.201 171 D C 0.972 177.284 176.300 0.020 0.000 0.980 171 D CA 0.973 54.970 54.000 -0.004 0.000 0.842 171 D CB 0.269 41.061 40.800 -0.012 0.000 0.948 171 D HN 0.498 nan 8.370 nan 0.000 0.472 172 R N -0.557 119.973 120.500 0.049 0.000 2.869 172 R HA 0.268 4.608 4.340 -0.000 0.000 0.263 172 R C -1.153 175.233 176.300 0.143 0.000 1.066 172 R CA -0.899 55.253 56.100 0.087 0.000 0.960 172 R CB 0.932 31.282 30.300 0.083 0.000 1.221 172 R HN -0.113 nan 8.270 nan 0.000 0.474 173 D N 1.444 121.945 120.400 0.170 0.000 2.531 173 D HA -0.043 4.597 4.640 -0.000 0.000 0.239 173 D C -0.915 175.513 176.300 0.213 0.000 1.144 173 D CA 0.945 55.040 54.000 0.158 0.000 0.869 173 D CB 0.153 41.091 40.800 0.230 0.000 1.160 173 D HN 0.157 nan 8.370 nan 0.000 0.484 174 F N 4.422 124.313 119.950 -0.100 0.000 2.359 174 F HA 0.267 4.794 4.527 -0.000 0.000 0.369 174 F C -1.345 174.345 175.800 -0.184 0.000 1.084 174 F CA -1.066 56.882 58.000 -0.086 0.000 1.096 174 F CB -0.000 38.929 39.000 -0.118 0.000 1.335 174 F HN 0.162 nan 8.300 nan 0.000 0.457 175 Y N 6.200 126.299 120.300 -0.335 0.000 2.365 175 Y HA 0.501 5.051 4.550 -0.000 0.000 0.340 175 Y C 0.248 175.828 175.900 -0.532 0.000 1.016 175 Y CA -0.026 57.858 58.100 -0.360 0.000 1.196 175 Y CB 0.954 39.306 38.460 -0.180 0.000 1.167 175 Y HN 0.480 nan 8.280 nan 0.000 0.509 176 M N 1.711 121.089 119.600 -0.369 0.000 2.727 176 M HA 0.507 4.987 4.480 -0.000 0.000 0.300 176 M C -0.183 176.031 176.300 -0.144 0.000 1.246 176 M CA -0.911 54.188 55.300 -0.335 0.000 0.835 176 M CB 2.300 34.633 32.600 -0.445 0.000 1.755 176 M HN 0.589 nan 8.290 nan 0.000 0.473 177 S N 0.206 115.845 115.700 -0.102 0.000 2.730 177 S HA 0.712 5.182 4.470 -0.000 0.000 0.284 177 S C 0.899 175.471 174.600 -0.046 0.000 1.153 177 S CA -0.249 57.921 58.200 -0.049 0.000 0.995 177 S CB 1.300 64.480 63.200 -0.033 0.000 1.058 177 S HN 0.777 nan 8.310 nan 0.000 0.552 178 A N 1.512 124.312 122.820 -0.033 0.000 1.859 178 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 178 A C 2.142 179.717 177.584 -0.016 0.000 1.209 178 A CA 2.016 54.038 52.037 -0.025 0.000 0.639 178 A CB -1.286 17.691 19.000 -0.037 0.000 0.835 178 A HN 0.901 nan 8.150 nan 0.000 0.450 179 K N -0.570 119.818 120.400 -0.019 0.000 2.103 179 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 179 K C 2.026 178.632 176.600 0.011 0.000 1.048 179 K CA 1.708 57.993 56.287 -0.003 0.000 0.930 179 K CB -0.225 32.271 32.500 -0.008 0.000 0.716 179 K HN 0.681 nan 8.250 nan 0.000 0.444 180 E N 0.374 120.571 120.200 -0.005 0.000 2.051 180 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 180 E C 2.073 178.696 176.600 0.039 0.000 0.991 180 E CA 1.036 57.438 56.400 0.004 0.000 0.799 180 E CB -0.138 29.524 29.700 -0.063 0.000 0.748 180 E HN 0.314 nan 8.360 nan 0.000 0.449 181 A N 1.825 124.647 122.820 0.002 0.000 1.940 181 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 181 A C 2.076 179.721 177.584 0.101 0.000 1.176 181 A CA 1.791 53.854 52.037 0.043 0.000 0.631 181 A CB -0.410 18.586 19.000 -0.007 0.000 0.814 181 A HN 0.101 nan 8.150 nan 0.000 0.446 182 K N -0.174 120.263 120.400 0.062 0.000 2.007 182 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 182 K C 1.843 178.485 176.600 0.070 0.000 1.047 182 K CA 1.515 57.834 56.287 0.052 0.000 0.937 182 K CB -0.233 32.288 32.500 0.035 0.000 0.718 182 K HN 0.558 nan 8.250 nan 0.000 0.438 183 E N -0.673 119.577 120.200 0.083 0.000 2.219 183 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 183 E C 1.709 178.387 176.600 0.131 0.000 0.998 183 E CA 1.297 57.751 56.400 0.090 0.000 0.818 183 E CB -0.115 29.643 29.700 0.096 0.000 0.741 183 E HN 0.378 nan 8.360 nan 0.000 0.477 184 Y N -0.567 119.753 120.300 0.033 0.000 2.365 184 Y HA 0.034 4.584 4.550 -0.000 0.000 0.293 184 Y C 1.674 177.589 175.900 0.025 0.000 1.119 184 Y CA 1.440 59.572 58.100 0.053 0.000 1.203 184 Y CB 0.738 39.257 38.460 0.098 0.000 1.026 184 Y HN 0.084 nan 8.280 nan 0.000 0.549 185 G N -1.569 107.282 108.800 0.085 0.000 2.211 185 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.201 185 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.201 185 G C 0.744 175.657 174.900 0.021 0.000 0.997 185 G CA 0.307 45.406 45.100 -0.002 0.000 0.652 185 G HN 0.236 nan 8.290 nan 0.000 0.500 186 L N 1.071 122.354 121.223 0.100 0.000 2.083 186 L HA 0.324 4.664 4.340 -0.000 0.000 0.209 186 L C 1.869 178.726 176.870 -0.023 0.000 1.083 186 L CA 2.220 57.089 54.840 0.048 0.000 0.752 186 L CB -0.445 41.663 42.059 0.082 0.000 0.899 186 L HN 0.705 nan 8.230 nan 0.000 0.433 187 I N -6.250 114.311 120.570 -0.015 0.000 3.264 187 I HA 0.402 4.572 4.170 -0.000 0.000 0.309 187 I C 0.295 176.381 176.117 -0.051 0.000 1.099 187 I CA -0.777 60.489 61.300 -0.056 0.000 0.989 187 I CB 1.447 39.428 38.000 -0.031 0.000 1.250 187 I HN -0.235 nan 8.210 nan 0.000 0.478 188 D N 0.255 120.605 120.400 -0.084 0.000 2.725 188 D HA 0.120 4.760 4.640 -0.000 0.000 0.269 188 D C 0.066 176.388 176.300 0.037 0.000 1.018 188 D CA 0.900 54.872 54.000 -0.048 0.000 0.956 188 D CB 0.749 41.480 40.800 -0.116 0.000 1.141 188 D HN 0.453 nan 8.370 nan 0.000 0.478 189 K N 0.951 121.426 120.400 0.125 0.000 2.422 189 K HA 0.414 4.734 4.320 -0.000 0.000 0.251 189 K C -1.479 175.245 176.600 0.205 0.000 0.933 189 K CA -0.505 55.896 56.287 0.191 0.000 0.798 189 K CB 2.835 35.496 32.500 0.269 0.000 1.238 189 K HN -0.301 nan 8.250 nan 0.000 0.428 190 V N 5.679 125.653 119.914 0.100 0.000 2.334 190 V HA 0.210 4.330 4.120 -0.000 0.000 0.267 190 V C 0.211 176.319 176.094 0.023 0.000 1.040 190 V CA -0.691 61.645 62.300 0.059 0.000 0.866 190 V CB 0.766 32.597 31.823 0.012 0.000 1.019 190 V HN 0.686 nan 8.190 nan 0.000 0.468 191 L N 6.855 128.082 121.223 0.006 0.000 2.505 191 L HA 0.148 4.488 4.340 -0.000 0.000 0.275 191 L C 0.853 177.698 176.870 -0.043 0.000 1.264 191 L CA 0.195 54.998 54.840 -0.062 0.000 1.148 191 L CB -0.658 41.324 42.059 -0.130 0.000 1.377 191 L HN 0.793 nan 8.230 nan 0.000 0.442 192 Q N 0.000 119.777 119.800 -0.039 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 192 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481