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_H 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 0.000 176.275 176.300 -0.042 0.000 2.045 20 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 20 D CB 0.000 40.818 40.800 0.030 0.000 0.688 21 I N 3.490 123.983 120.570 -0.128 0.000 2.236 21 I HA -0.237 3.933 4.170 0.000 0.000 0.249 21 I C 1.144 177.112 176.117 -0.250 0.000 1.102 21 I CA 1.798 62.955 61.300 -0.238 0.000 1.365 21 I CB -0.264 37.498 38.000 -0.397 0.000 1.051 21 I HN 0.555 nan 8.210 nan 0.000 0.420 22 Y N 0.015 120.304 120.300 -0.019 0.000 2.176 22 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 22 Y C 2.899 178.791 175.900 -0.013 0.000 1.122 22 Y CA 1.421 59.511 58.100 -0.018 0.000 1.128 22 Y CB -1.320 37.131 38.460 -0.015 0.000 1.005 22 Y HN 0.275 nan 8.280 nan 0.000 0.509 23 S N 0.054 115.837 115.700 0.139 0.000 2.442 23 S HA -0.158 4.312 4.470 0.000 0.000 0.236 23 S C 2.101 176.729 174.600 0.046 0.000 1.007 23 S CA 0.733 58.971 58.200 0.064 0.000 0.965 23 S CB -0.220 62.993 63.200 0.022 0.000 0.773 23 S HN 0.223 nan 8.310 nan 0.000 0.504 24 R N 1.584 122.100 120.500 0.026 0.000 2.066 24 R HA 0.178 4.518 4.340 0.000 0.000 0.232 24 R C 2.199 178.512 176.300 0.022 0.000 1.131 24 R CA 1.368 57.474 56.100 0.011 0.000 0.955 24 R CB -1.167 29.120 30.300 -0.023 0.000 0.851 24 R HN 0.533 nan 8.270 nan 0.000 0.432 25 L N 0.720 121.952 121.223 0.015 0.000 2.131 25 L HA -0.173 4.167 4.340 0.000 0.000 0.210 25 L C 2.354 179.261 176.870 0.062 0.000 1.092 25 L CA 0.463 55.314 54.840 0.018 0.000 0.759 25 L CB -0.396 41.658 42.059 -0.007 0.000 0.903 25 L HN 0.136 nan 8.230 nan 0.000 0.435 26 L N 0.001 121.279 121.223 0.092 0.000 2.265 26 L HA -0.195 4.145 4.340 0.000 0.000 0.215 26 L C 2.347 179.312 176.870 0.158 0.000 1.117 26 L CA 1.644 56.565 54.840 0.135 0.000 0.782 26 L CB -0.535 41.606 42.059 0.136 0.000 0.914 26 L HN 0.110 nan 8.230 nan 0.000 0.441 27 K N -0.715 119.756 120.400 0.119 0.000 2.155 27 K HA -0.106 4.214 4.320 0.000 0.000 0.203 27 K C 0.750 177.400 176.600 0.083 0.000 1.052 27 K CA 1.409 57.765 56.287 0.114 0.000 0.948 27 K CB 0.088 32.636 32.500 0.079 0.000 0.728 27 K HN 0.339 nan 8.250 nan 0.000 0.448 28 D N 0.002 120.443 120.400 0.068 0.000 2.325 28 D HA 0.087 4.727 4.640 0.000 0.000 0.225 28 D C -0.470 175.874 176.300 0.073 0.000 1.096 28 D CA 0.122 54.156 54.000 0.057 0.000 0.844 28 D CB 0.389 41.214 40.800 0.041 0.000 0.925 28 D HN 0.081 nan 8.370 nan 0.000 0.513 29 R N -0.423 120.131 120.500 0.091 0.000 3.774 29 R HA -0.154 4.186 4.340 0.000 0.000 0.320 29 R C -0.637 175.743 176.300 0.132 0.000 1.175 29 R CA 0.333 56.495 56.100 0.103 0.000 0.849 29 R CB -2.303 28.043 30.300 0.076 0.000 1.365 29 R HN 0.323 nan 8.270 nan 0.000 0.502 30 I N 1.058 121.705 120.570 0.128 0.000 2.359 30 I HA 0.334 4.504 4.170 0.000 0.000 0.294 30 I C 0.472 176.678 176.117 0.147 0.000 0.987 30 I CA -0.838 60.553 61.300 0.152 0.000 1.225 30 I CB 1.961 39.982 38.000 0.035 0.000 1.366 30 I HN -0.241 nan 8.210 nan 0.000 0.466 31 V N 7.325 127.358 119.914 0.197 0.000 2.487 31 V HA 0.400 4.520 4.120 0.000 0.000 0.298 31 V C -0.393 175.810 176.094 0.182 0.000 1.028 31 V CA -0.615 61.783 62.300 0.163 0.000 0.860 31 V CB 2.019 33.930 31.823 0.148 0.000 0.991 31 V HN 0.384 nan 8.190 nan 0.000 0.427 32 L N 5.396 126.695 121.223 0.127 0.000 2.295 32 L HA 0.608 4.948 4.340 0.000 0.000 0.285 32 L C -0.583 176.328 176.870 0.069 0.000 1.035 32 L CA -0.248 54.663 54.840 0.118 0.000 0.806 32 L CB 1.607 43.727 42.059 0.101 0.000 1.214 32 L HN 0.570 nan 8.230 nan 0.000 0.426 33 L N 4.142 125.417 121.223 0.086 0.000 2.401 33 L HA 0.660 5.001 4.340 0.000 0.000 0.263 33 L C -0.506 176.395 176.870 0.052 0.000 1.004 33 L CA -0.125 54.747 54.840 0.054 0.000 0.881 33 L CB 0.936 43.033 42.059 0.065 0.000 1.219 33 L HN 0.603 nan 8.230 nan 0.000 0.441 34 S N 2.536 118.253 115.700 0.027 0.000 2.542 34 S HA 1.024 5.494 4.470 0.000 0.000 0.293 34 S C 0.095 174.703 174.600 0.013 0.000 1.089 34 S CA -0.138 58.080 58.200 0.030 0.000 0.961 34 S CB 1.755 64.979 63.200 0.039 0.000 1.062 34 S HN 1.932 nan 8.310 nan 0.000 0.483 35 G N 1.418 110.229 108.800 0.018 0.000 2.757 35 G HA2 -0.029 3.931 3.960 0.000 0.000 0.638 35 G HA3 -0.029 3.931 3.960 0.000 0.000 0.638 35 G C -0.938 173.968 174.900 0.011 0.000 1.344 35 G CA -0.852 44.255 45.100 0.012 0.000 0.855 35 G HN 0.907 nan 8.290 nan 0.000 0.537 36 E N -0.535 119.670 120.200 0.009 0.000 2.502 36 E HA 0.128 4.478 4.350 0.000 0.000 0.261 36 E C 0.713 177.318 176.600 0.008 0.000 0.974 36 E CA 0.517 56.922 56.400 0.009 0.000 0.936 36 E CB 0.524 30.229 29.700 0.008 0.000 0.926 36 E HN 0.481 nan 8.360 nan 0.000 0.459 37 I N 3.442 124.018 120.570 0.011 0.000 2.315 37 I HA 0.103 4.273 4.170 0.000 0.000 0.291 37 I C 0.242 176.366 176.117 0.010 0.000 1.006 37 I CA -0.534 60.775 61.300 0.014 0.000 1.265 37 I CB 0.575 38.588 38.000 0.021 0.000 1.387 37 I HN 0.469 nan 8.210 nan 0.000 0.475 38 N N 2.992 121.697 118.700 0.009 0.000 2.831 38 N HA 0.298 5.038 4.740 0.000 0.000 0.276 38 N C 0.011 175.525 175.510 0.007 0.000 1.416 38 N CA -0.809 52.245 53.050 0.006 0.000 0.799 38 N CB 0.588 39.077 38.487 0.003 0.000 1.554 38 N HN 0.221 nan 8.380 nan 0.000 0.541 39 D N -0.444 119.959 120.400 0.005 0.000 2.158 39 D HA -0.205 4.435 4.640 0.000 0.000 0.197 39 D C 1.397 177.700 176.300 0.005 0.000 0.995 39 D CA 1.398 55.402 54.000 0.006 0.000 0.846 39 D CB -0.189 40.613 40.800 0.002 0.000 0.941 39 D HN 0.508 nan 8.370 nan 0.000 0.456 40 S N -0.034 115.668 115.700 0.002 0.000 2.349 40 S HA -0.140 4.330 4.470 0.000 0.000 0.216 40 S C 2.253 176.852 174.600 -0.001 0.000 1.033 40 S CA 1.499 59.698 58.200 -0.001 0.000 1.021 40 S CB -0.469 62.728 63.200 -0.005 0.000 0.968 40 S HN 0.050 nan 8.310 nan 0.000 0.426 41 V N 2.804 122.716 119.914 -0.002 0.000 2.324 41 V HA -0.239 3.881 4.120 0.000 0.000 0.250 41 V C 2.870 178.970 176.094 0.009 0.000 1.060 41 V CA 2.045 64.343 62.300 -0.003 0.000 1.042 41 V CB -1.619 30.202 31.823 -0.002 0.000 0.650 41 V HN 0.654 nan 8.190 nan 0.000 0.450 42 A N -0.103 122.727 122.820 0.017 0.000 1.859 42 A HA -0.323 3.997 4.320 0.000 0.000 0.217 42 A C 2.590 180.192 177.584 0.030 0.000 1.198 42 A CA 2.764 54.818 52.037 0.029 0.000 0.629 42 A CB -1.198 17.819 19.000 0.029 0.000 0.830 42 A HN 0.572 nan 8.150 nan 0.000 0.446 43 S N -0.628 115.084 115.700 0.021 0.000 2.380 43 S HA -0.245 4.225 4.470 0.000 0.000 0.229 43 S C 2.303 176.918 174.600 0.025 0.000 1.043 43 S CA 2.463 60.676 58.200 0.022 0.000 1.038 43 S CB -0.664 62.543 63.200 0.013 0.000 0.872 43 S HN 0.734 nan 8.310 nan 0.000 0.456 44 S N 0.632 116.341 115.700 0.015 0.000 2.348 44 S HA -0.054 4.416 4.470 0.000 0.000 0.221 44 S C 1.916 176.533 174.600 0.029 0.000 1.033 44 S CA 1.422 59.628 58.200 0.010 0.000 1.010 44 S CB -0.598 62.596 63.200 -0.011 0.000 0.891 44 S HN 0.555 nan 8.310 nan 0.000 0.442 45 I N 1.837 122.428 120.570 0.035 0.000 2.264 45 I HA -0.099 4.071 4.170 0.000 0.000 0.248 45 I C 2.429 178.590 176.117 0.074 0.000 1.111 45 I CA 0.909 62.242 61.300 0.056 0.000 1.382 45 I CB -1.669 36.367 38.000 0.059 0.000 1.060 45 I HN 0.222 nan 8.210 nan 0.000 0.418 46 V N 1.358 121.313 119.914 0.068 0.000 2.244 46 V HA -0.248 3.872 4.120 0.000 0.000 0.244 46 V C 2.868 179.019 176.094 0.095 0.000 1.042 46 V CA 1.867 64.216 62.300 0.082 0.000 1.006 46 V CB -1.173 30.690 31.823 0.067 0.000 0.641 46 V HN 0.449 nan 8.190 nan 0.000 0.446 47 A N -0.632 122.237 122.820 0.081 0.000 1.903 47 A HA -0.362 3.958 4.320 0.000 0.000 0.219 47 A C 2.150 179.818 177.584 0.140 0.000 1.191 47 A CA 2.437 54.530 52.037 0.094 0.000 0.638 47 A CB -0.689 18.344 19.000 0.055 0.000 0.823 47 A HN 0.670 nan 8.150 nan 0.000 0.451 48 Q N -0.731 119.143 119.800 0.124 0.000 2.135 48 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 48 Q C 2.112 178.237 176.000 0.208 0.000 0.981 48 Q CA 1.483 57.393 55.803 0.178 0.000 0.856 48 Q CB -0.332 28.482 28.738 0.127 0.000 0.902 48 Q HN 0.721 nan 8.270 nan 0.000 0.425 49 L N -0.002 121.309 121.223 0.146 0.000 2.095 49 L HA -0.134 4.206 4.340 0.000 0.000 0.204 49 L C 2.273 179.201 176.870 0.097 0.000 1.080 49 L CA 0.641 55.548 54.840 0.113 0.000 0.759 49 L CB -0.286 41.833 42.059 0.101 0.000 0.914 49 L HN 0.238 nan 8.230 nan 0.000 0.439 50 L N -1.036 120.261 121.223 0.124 0.000 2.083 50 L HA -0.242 4.098 4.340 0.000 0.000 0.209 50 L C 2.573 179.502 176.870 0.098 0.000 1.083 50 L CA 1.228 56.130 54.840 0.105 0.000 0.752 50 L CB -0.478 41.662 42.059 0.134 0.000 0.899 50 L HN 0.238 nan 8.230 nan 0.000 0.433 51 F N 0.654 120.621 119.950 0.029 0.000 2.146 51 F HA -0.167 4.360 4.527 0.000 0.000 0.298 51 F C 2.135 177.945 175.800 0.017 0.000 1.096 51 F CA 1.397 59.411 58.000 0.022 0.000 1.275 51 F CB -0.194 38.821 39.000 0.026 0.000 1.008 51 F HN -0.136 nan 8.300 nan 0.000 0.480 52 L N 0.209 121.308 121.223 -0.206 0.000 2.093 52 L HA -0.161 4.179 4.340 0.000 0.000 0.208 52 L C 2.460 179.187 176.870 -0.238 0.000 1.085 52 L CA 1.643 56.308 54.840 -0.292 0.000 0.755 52 L CB -0.873 41.163 42.059 -0.037 0.000 0.904 52 L HN 0.212 nan 8.230 nan 0.000 0.435 53 E N 0.960 121.076 120.200 -0.141 0.000 2.070 53 E HA -0.264 4.086 4.350 0.000 0.000 0.197 53 E C 2.039 178.544 176.600 -0.159 0.000 1.004 53 E CA 1.883 58.208 56.400 -0.126 0.000 0.805 53 E CB -0.101 29.538 29.700 -0.103 0.000 0.744 53 E HN 0.378 nan 8.360 nan 0.000 0.451 54 A N 0.983 123.689 122.820 -0.190 0.000 1.828 54 A HA -0.197 4.123 4.320 0.000 0.000 0.215 54 A C 2.170 179.620 177.584 -0.223 0.000 1.203 54 A CA 1.687 53.616 52.037 -0.180 0.000 0.614 54 A CB -0.896 18.012 19.000 -0.154 0.000 0.844 54 A HN 0.312 nan 8.150 nan 0.000 0.445 55 E N -0.212 119.756 120.200 -0.387 0.000 2.253 55 E HA -0.187 4.163 4.350 0.000 0.000 0.202 55 E C -0.313 176.176 176.600 -0.185 0.000 1.014 55 E CA 1.541 57.743 56.400 -0.329 0.000 0.823 55 E CB -0.113 29.280 29.700 -0.511 0.000 0.736 55 E HN 0.587 nan 8.360 nan 0.000 0.478 56 D N -2.324 117.977 120.400 -0.165 0.000 2.192 56 D HA 0.061 4.701 4.640 0.000 0.000 0.200 56 D C -2.531 173.713 176.300 -0.092 0.000 1.281 56 D CA -1.090 52.848 54.000 -0.104 0.000 0.895 56 D CB 0.995 41.746 40.800 -0.080 0.000 1.643 56 D HN -0.247 nan 8.370 nan 0.000 0.510 57 P HA 0.023 nan 4.420 nan 0.000 0.239 57 P C 0.783 178.047 177.300 -0.060 0.000 1.184 57 P CA 0.688 63.740 63.100 -0.080 0.000 0.760 57 P CB 0.658 32.309 31.700 -0.081 0.000 0.884 58 E N -0.733 119.437 120.200 -0.049 0.000 2.134 58 E HA 0.080 4.430 4.350 0.000 0.000 0.194 58 E C 0.573 177.159 176.600 -0.024 0.000 0.937 58 E CA 0.378 56.758 56.400 -0.034 0.000 0.874 58 E CB -0.492 29.192 29.700 -0.028 0.000 0.853 58 E HN 0.120 nan 8.360 nan 0.000 0.471 59 K N 2.859 123.246 120.400 -0.022 0.000 2.569 59 K HA -0.041 4.279 4.320 0.000 0.000 0.280 59 K C -0.056 176.544 176.600 -0.000 0.000 0.984 59 K CA 0.407 56.689 56.287 -0.008 0.000 1.064 59 K CB 0.061 32.555 32.500 -0.009 0.000 0.866 59 K HN 0.075 nan 8.250 nan 0.000 0.492 60 D N 1.785 122.195 120.400 0.016 0.000 2.368 60 D HA 0.164 4.804 4.640 0.000 0.000 0.240 60 D C 0.474 176.798 176.300 0.040 0.000 1.169 60 D CA 0.127 54.144 54.000 0.027 0.000 0.906 60 D CB 0.621 41.448 40.800 0.045 0.000 1.187 60 D HN 0.272 nan 8.370 nan 0.000 0.435 61 I N -0.046 120.551 120.570 0.046 0.000 2.530 61 I HA 0.410 4.580 4.170 0.000 0.000 0.297 61 I C 0.657 176.828 176.117 0.091 0.000 1.011 61 I CA -0.840 60.501 61.300 0.068 0.000 1.107 61 I CB 2.197 40.231 38.000 0.057 0.000 1.285 61 I HN 0.226 nan 8.210 nan 0.000 0.436 62 G N 5.764 114.652 108.800 0.146 0.000 2.522 62 G HA2 0.526 4.486 3.960 0.000 0.000 0.318 62 G HA3 0.526 4.486 3.960 0.000 0.000 0.318 62 G C -1.192 173.850 174.900 0.237 0.000 1.192 62 G CA -0.321 44.887 45.100 0.180 0.000 0.988 62 G HN 0.384 nan 8.290 nan 0.000 0.480 63 L N 3.841 125.128 121.223 0.106 0.000 2.287 63 L HA 0.519 4.859 4.340 0.000 0.000 0.280 63 L C -1.040 175.891 176.870 0.101 0.000 1.055 63 L CA -1.340 53.585 54.840 0.142 0.000 0.863 63 L CB -0.285 41.821 42.059 0.078 0.000 1.245 63 L HN 0.438 nan 8.230 nan 0.000 0.432 64 Y N 5.298 125.639 120.300 0.069 0.000 2.335 64 Y HA 0.441 4.991 4.550 0.000 0.000 0.331 64 Y C 0.311 176.244 175.900 0.055 0.000 1.094 64 Y CA -0.214 57.926 58.100 0.068 0.000 1.253 64 Y CB 0.626 39.131 38.460 0.075 0.000 1.203 64 Y HN 0.400 nan 8.280 nan 0.000 0.508 65 I N 3.670 124.327 120.570 0.145 0.000 2.436 65 I HA 0.297 4.467 4.170 0.000 0.000 0.289 65 I C -0.340 175.831 176.117 0.089 0.000 1.010 65 I CA -0.541 60.817 61.300 0.097 0.000 1.098 65 I CB 1.621 39.649 38.000 0.047 0.000 1.266 65 I HN 0.655 nan 8.210 nan 0.000 0.434 66 N N 4.531 123.278 118.700 0.080 0.000 2.710 66 N HA 0.236 4.976 4.740 0.000 0.000 0.244 66 N C -1.599 173.939 175.510 0.047 0.000 1.321 66 N CA 0.033 53.123 53.050 0.066 0.000 0.758 66 N CB 1.001 39.536 38.487 0.079 0.000 1.284 66 N HN 0.608 nan 8.380 nan 0.000 0.530 67 S N 2.026 117.746 115.700 0.033 0.000 2.541 67 S HA 0.554 5.024 4.470 0.000 0.000 0.280 67 S C -2.313 172.291 174.600 0.007 0.000 1.112 67 S CA -1.279 56.934 58.200 0.022 0.000 0.925 67 S CB 1.914 65.129 63.200 0.025 0.000 1.067 67 S HN 0.354 nan 8.310 nan 0.000 0.479 68 P HA 0.312 nan 4.420 nan 0.000 0.255 68 P C 0.820 178.100 177.300 -0.033 0.000 1.248 68 P CA 0.757 63.849 63.100 -0.013 0.000 0.807 68 P CB -0.019 31.684 31.700 0.004 0.000 1.150 69 G N -1.273 107.517 108.800 -0.015 0.000 2.297 69 G HA2 0.346 4.306 3.960 0.000 0.000 0.209 69 G HA3 0.346 4.306 3.960 0.000 0.000 0.209 69 G C -0.424 174.480 174.900 0.006 0.000 1.267 69 G CA -0.247 44.846 45.100 -0.011 0.000 1.127 69 G HN 0.549 nan 8.290 nan 0.000 0.498 70 G N -2.654 106.153 108.800 0.012 0.000 2.352 70 G HA2 0.534 4.494 3.960 0.000 0.000 0.283 70 G HA3 0.534 4.494 3.960 0.000 0.000 0.283 70 G C -0.542 174.362 174.900 0.006 0.000 1.308 70 G CA 0.542 45.649 45.100 0.011 0.000 0.892 70 G HN 1.840 nan 8.290 nan 0.000 0.504 71 V N 2.474 122.389 119.914 0.001 0.000 2.557 71 V HA 0.067 4.187 4.120 0.000 0.000 0.301 71 V C 2.030 178.112 176.094 -0.020 0.000 1.026 71 V CA -0.193 62.103 62.300 -0.007 0.000 1.137 71 V CB 0.633 32.453 31.823 -0.005 0.000 0.917 71 V HN 0.582 nan 8.190 nan 0.000 0.484 72 I N 4.923 125.470 120.570 -0.038 0.000 2.091 72 I HA -0.248 3.922 4.170 0.000 0.000 0.239 72 I C 2.698 178.782 176.117 -0.055 0.000 1.061 72 I CA 2.557 63.814 61.300 -0.073 0.000 1.317 72 I CB -1.513 36.434 38.000 -0.089 0.000 1.031 72 I HN 0.939 nan 8.210 nan 0.000 0.401 73 T N -1.485 113.049 114.554 -0.033 0.000 2.720 73 T HA -0.144 4.206 4.350 0.000 0.000 0.268 73 T C 2.063 176.764 174.700 0.003 0.000 1.037 73 T CA 1.795 63.886 62.100 -0.015 0.000 1.144 73 T CB -0.777 68.083 68.868 -0.012 0.000 0.864 73 T HN 0.201 nan 8.240 nan 0.000 0.444 74 S N 1.569 117.271 115.700 0.003 0.000 2.370 74 S HA 0.007 4.477 4.470 0.000 0.000 0.226 74 S C 2.425 177.045 174.600 0.033 0.000 1.033 74 S CA 1.208 59.418 58.200 0.015 0.000 1.011 74 S CB -1.175 62.031 63.200 0.011 0.000 0.852 74 S HN 0.797 nan 8.310 nan 0.000 0.457 75 G N 1.653 110.468 108.800 0.026 0.000 2.421 75 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 75 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 75 G C 1.311 176.280 174.900 0.114 0.000 1.171 75 G CA 0.507 45.640 45.100 0.055 0.000 0.775 75 G HN 0.429 nan 8.290 nan 0.000 0.543 76 L N 1.699 122.973 121.223 0.085 0.000 2.127 76 L HA -0.155 4.185 4.340 0.000 0.000 0.211 76 L C 3.315 180.284 176.870 0.165 0.000 1.089 76 L CA 1.584 56.533 54.840 0.182 0.000 0.757 76 L CB -0.493 41.630 42.059 0.107 0.000 0.899 76 L HN 0.478 nan 8.230 nan 0.000 0.434 77 S N -0.138 115.615 115.700 0.089 0.000 2.399 77 S HA -0.153 4.317 4.470 0.000 0.000 0.231 77 S C 1.854 176.503 174.600 0.081 0.000 1.022 77 S CA 0.850 59.083 58.200 0.055 0.000 0.983 77 S CB -0.499 62.719 63.200 0.030 0.000 0.803 77 S HN 0.381 nan 8.310 nan 0.000 0.480 78 I N 0.252 120.896 120.570 0.123 0.000 2.163 78 I HA -0.107 4.063 4.170 0.000 0.000 0.240 78 I C 2.586 178.817 176.117 0.189 0.000 1.081 78 I CA 1.700 63.083 61.300 0.138 0.000 1.353 78 I CB -0.589 37.493 38.000 0.136 0.000 1.054 78 I HN 0.306 nan 8.210 nan 0.000 0.407 79 Y N 2.219 122.582 120.300 0.105 0.000 2.114 79 Y HA -0.344 4.207 4.550 0.000 0.000 0.282 79 Y C 2.174 178.127 175.900 0.089 0.000 1.165 79 Y CA 1.730 59.895 58.100 0.109 0.000 1.148 79 Y CB -0.756 37.825 38.460 0.203 0.000 0.972 79 Y HN 0.201 nan 8.280 nan 0.000 0.504 80 D N -0.622 119.690 120.400 -0.147 0.000 2.123 80 D HA -0.154 4.486 4.640 0.000 0.000 0.196 80 D C 2.110 178.369 176.300 -0.070 0.000 0.992 80 D CA 2.098 55.940 54.000 -0.264 0.000 0.833 80 D CB -0.347 40.355 40.800 -0.164 0.000 0.954 80 D HN 0.443 nan 8.370 nan 0.000 0.455 81 T N 0.546 115.120 114.554 0.033 0.000 2.821 81 T HA -0.089 4.261 4.350 0.000 0.000 0.267 81 T C 2.123 176.902 174.700 0.133 0.000 1.046 81 T CA 0.722 62.908 62.100 0.142 0.000 1.139 81 T CB -0.084 68.864 68.868 0.133 0.000 0.871 81 T HN 0.151 nan 8.240 nan 0.000 0.454 82 M N 1.299 120.954 119.600 0.092 0.000 2.108 82 M HA -0.118 4.362 4.480 0.000 0.000 0.261 82 M C 2.053 178.382 176.300 0.049 0.000 1.066 82 M CA 1.355 56.703 55.300 0.080 0.000 1.107 82 M CB -0.312 32.358 32.600 0.117 0.000 1.356 82 M HN 0.156 nan 8.290 nan 0.000 0.406 83 N N -0.428 118.281 118.700 0.014 0.000 2.333 83 N HA -0.067 4.673 4.740 0.000 0.000 0.178 83 N C 1.516 177.066 175.510 0.067 0.000 1.018 83 N CA 0.875 53.923 53.050 -0.003 0.000 0.882 83 N CB -0.363 38.063 38.487 -0.102 0.000 0.984 83 N HN 0.230 nan 8.380 nan 0.000 0.434 84 F N 3.187 123.092 119.950 -0.075 0.000 2.095 84 F HA -0.020 4.507 4.527 0.000 0.000 0.298 84 F C 1.195 176.975 175.800 -0.034 0.000 1.104 84 F CA 0.462 58.430 58.000 -0.053 0.000 1.232 84 F CB -0.582 38.391 39.000 -0.045 0.000 0.987 84 F HN -0.117 nan 8.300 nan 0.000 0.475 85 I N -1.115 119.381 120.570 -0.124 0.000 3.004 85 I HA 0.124 4.294 4.170 0.000 0.000 0.287 85 I C 1.707 177.730 176.117 -0.158 0.000 1.144 85 I CA -0.541 60.617 61.300 -0.235 0.000 1.353 85 I CB 0.526 38.463 38.000 -0.105 0.000 1.417 85 I HN 0.039 nan 8.210 nan 0.000 0.602 86 R N 1.548 121.952 120.500 -0.159 0.000 2.062 86 R HA 0.171 4.511 4.340 0.000 0.000 0.226 86 R C -1.488 174.771 176.300 -0.068 0.000 1.125 86 R CA 0.265 56.300 56.100 -0.108 0.000 0.966 86 R CB -1.146 29.088 30.300 -0.110 0.000 0.861 86 R HN 0.648 nan 8.270 nan 0.000 0.433 87 P HA 0.011 nan 4.420 nan 0.000 0.269 87 P C -1.104 176.182 177.300 -0.023 0.000 1.215 87 P CA 0.221 63.299 63.100 -0.037 0.000 0.780 87 P CB 0.424 32.103 31.700 -0.035 0.000 0.898 88 D N 0.397 120.789 120.400 -0.013 0.000 2.389 88 D HA 0.158 4.798 4.640 0.000 0.000 0.247 88 D C -0.227 176.072 176.300 -0.001 0.000 1.128 88 D CA 0.113 54.107 54.000 -0.010 0.000 0.884 88 D CB 0.445 41.240 40.800 -0.009 0.000 1.194 88 D HN -0.016 nan 8.370 nan 0.000 0.441 89 V N 2.241 122.152 119.914 -0.004 0.000 2.294 89 V HA 0.175 4.295 4.120 0.000 0.000 0.272 89 V C 0.511 176.587 176.094 -0.030 0.000 1.027 89 V CA -0.684 61.618 62.300 0.004 0.000 0.823 89 V CB 1.101 32.937 31.823 0.022 0.000 1.030 89 V HN 0.459 nan 8.190 nan 0.000 0.457 90 S N 4.337 120.018 115.700 -0.031 0.000 2.545 90 S HA 0.513 4.983 4.470 0.000 0.000 0.275 90 S C 0.359 174.885 174.600 -0.124 0.000 1.299 90 S CA -0.322 57.817 58.200 -0.102 0.000 1.048 90 S CB 0.731 63.925 63.200 -0.010 0.000 0.938 90 S HN 0.931 nan 8.310 nan 0.000 0.496 91 T N 2.624 117.051 114.554 -0.212 0.000 2.823 91 T HA 0.724 5.074 4.350 0.000 0.000 0.279 91 T C -0.696 173.878 174.700 -0.210 0.000 0.998 91 T CA -0.750 61.245 62.100 -0.175 0.000 0.994 91 T CB 0.699 69.484 68.868 -0.138 0.000 0.960 91 T HN 0.380 nan 8.240 nan 0.000 0.448 92 I N 1.936 122.371 120.570 -0.225 0.000 2.499 92 I HA 0.438 4.608 4.170 0.000 0.000 0.288 92 I C -0.202 175.853 176.117 -0.102 0.000 1.048 92 I CA -0.816 60.360 61.300 -0.207 0.000 1.062 92 I CB 1.778 39.448 38.000 -0.549 0.000 1.238 92 I HN 0.893 nan 8.210 nan 0.000 0.426 93 C N 8.484 127.770 119.300 -0.023 0.000 2.273 93 C HA 0.832 5.292 4.460 0.000 0.000 0.328 93 C C -0.030 174.998 174.990 0.062 0.000 1.275 93 C CA -0.537 58.493 59.018 0.020 0.000 1.704 93 C CB -0.936 26.806 27.740 0.002 0.000 2.326 93 C HN 0.737 nan 8.230 nan 0.000 0.517 94 I N 4.991 125.620 120.570 0.099 0.000 2.498 94 I HA 0.767 4.937 4.170 0.000 0.000 0.290 94 I C 0.609 176.782 176.117 0.094 0.000 1.032 94 I CA 0.242 61.612 61.300 0.116 0.000 1.073 94 I CB 1.638 39.740 38.000 0.170 0.000 1.251 94 I HN 0.936 nan 8.210 nan 0.000 0.426 95 G N 5.216 114.067 108.800 0.086 0.000 5.155 95 G HA2 -0.309 3.651 3.960 0.000 0.000 0.239 95 G HA3 -0.309 3.651 3.960 0.000 0.000 0.239 95 G C 0.046 174.985 174.900 0.065 0.000 1.409 95 G CA 0.814 45.959 45.100 0.075 0.000 0.927 95 G HN 1.328 nan 8.290 nan 0.000 0.710 96 Q N -0.913 118.920 119.800 0.056 0.000 2.541 96 Q HA 0.653 4.993 4.340 0.000 0.000 0.259 96 Q C -1.208 174.805 176.000 0.022 0.000 0.974 96 Q CA -0.051 55.776 55.803 0.041 0.000 0.955 96 Q CB 1.288 30.055 28.738 0.050 0.000 1.517 96 Q HN 1.934 nan 8.270 nan 0.000 0.412 97 A N 1.944 124.763 122.820 -0.002 0.000 2.483 97 A HA 0.868 5.188 4.320 0.000 0.000 0.308 97 A C -0.801 176.748 177.584 -0.059 0.000 1.291 97 A CA 0.115 52.141 52.037 -0.019 0.000 0.774 97 A CB 0.799 19.785 19.000 -0.023 0.000 1.134 97 A HN 0.933 nan 8.150 nan 0.000 0.471 98 A N 1.693 124.470 122.820 -0.071 0.000 2.354 98 A HA 0.966 5.286 4.320 0.000 0.000 0.321 98 A C 0.911 178.403 177.584 -0.153 0.000 1.125 98 A CA 0.235 52.182 52.037 -0.149 0.000 0.799 98 A CB 0.660 19.560 19.000 -0.168 0.000 1.293 98 A HN 2.757 nan 8.150 nan 0.000 0.452 99 A N 0.409 123.074 122.820 -0.258 0.000 5.481 99 A HA -0.321 3.999 4.320 0.000 0.000 0.318 99 A C 1.630 179.204 177.584 -0.018 0.000 1.837 99 A CA 2.657 54.567 52.037 -0.212 0.000 0.717 99 A CB -1.738 17.097 19.000 -0.275 0.000 1.349 99 A HN 2.141 nan 8.150 nan 0.000 0.388 100 M N 0.507 120.112 119.600 0.009 0.000 2.260 100 M HA -0.047 4.433 4.480 0.000 0.000 0.261 100 M C 1.810 178.163 176.300 0.089 0.000 1.066 100 M CA 2.814 58.131 55.300 0.029 0.000 1.082 100 M CB -1.266 31.325 32.600 -0.014 0.000 1.388 100 M HN 1.067 nan 8.290 nan 0.000 0.419 101 G N -1.176 107.646 108.800 0.035 0.000 2.402 101 G HA2 -0.031 3.929 3.960 0.000 0.000 0.216 101 G HA3 -0.031 3.929 3.960 0.000 0.000 0.216 101 G C 1.522 176.438 174.900 0.027 0.000 1.162 101 G CA 0.756 45.875 45.100 0.032 0.000 0.777 101 G HN 0.652 nan 8.290 nan 0.000 0.539 102 A N 0.106 122.930 122.820 0.005 0.000 2.015 102 A HA 0.146 4.466 4.320 0.000 0.000 0.219 102 A C 2.088 179.682 177.584 0.016 0.000 1.163 102 A CA 1.242 53.266 52.037 -0.021 0.000 0.646 102 A CB -0.448 18.511 19.000 -0.068 0.000 0.806 102 A HN 0.361 nan 8.150 nan 0.000 0.448 103 F N 0.589 120.484 119.950 -0.093 0.000 2.113 103 F HA -0.098 4.429 4.527 0.000 0.000 0.297 103 F C 1.908 177.621 175.800 -0.146 0.000 1.103 103 F CA 1.634 59.562 58.000 -0.120 0.000 1.248 103 F CB -0.181 38.752 39.000 -0.113 0.000 0.999 103 F HN 0.134 nan 8.300 nan 0.000 0.475 104 L N -0.438 120.832 121.223 0.079 0.000 2.083 104 L HA -0.200 4.140 4.340 0.000 0.000 0.209 104 L C 2.414 179.229 176.870 -0.091 0.000 1.083 104 L CA 0.878 55.716 54.840 -0.004 0.000 0.752 104 L CB -0.877 41.231 42.059 0.082 0.000 0.899 104 L HN 0.269 nan 8.230 nan 0.000 0.433 105 L N 0.171 121.348 121.223 -0.078 0.000 2.079 105 L HA -0.207 4.133 4.340 0.000 0.000 0.210 105 L C 2.737 179.513 176.870 -0.158 0.000 1.081 105 L CA 2.197 56.975 54.840 -0.102 0.000 0.752 105 L CB -0.557 41.455 42.059 -0.079 0.000 0.896 105 L HN 0.345 nan 8.230 nan 0.000 0.433 106 S N -2.566 113.011 115.700 -0.205 0.000 2.481 106 S HA -0.127 4.343 4.470 0.000 0.000 0.231 106 S C 1.775 176.194 174.600 -0.301 0.000 0.996 106 S CA 0.780 58.832 58.200 -0.247 0.000 0.942 106 S CB -1.199 61.836 63.200 -0.274 0.000 0.768 106 S HN 0.539 nan 8.310 nan 0.000 0.520 107 C N 1.901 120.994 119.300 -0.345 0.000 2.697 107 C HA 0.450 4.910 4.460 0.000 0.000 0.267 107 C C 1.847 176.776 174.990 -0.103 0.000 1.278 107 C CA -0.866 57.984 59.018 -0.281 0.000 1.708 107 C CB -1.719 25.772 27.740 -0.415 0.000 1.860 107 C HN 0.721 nan 8.230 nan 0.000 0.589 108 G N 0.715 109.440 108.800 -0.125 0.000 2.794 108 G HA2 0.367 4.327 3.960 0.000 0.000 0.249 108 G HA3 0.367 4.327 3.960 0.000 0.000 0.249 108 G C 0.275 175.114 174.900 -0.102 0.000 1.236 108 G CA 0.254 45.289 45.100 -0.108 0.000 0.880 108 G HN 0.677 nan 8.290 nan 0.000 0.586 109 A N 0.350 123.112 122.820 -0.096 0.000 2.545 109 A HA 0.389 4.709 4.320 0.000 0.000 0.253 109 A C 0.885 178.400 177.584 -0.115 0.000 1.074 109 A CA 0.004 51.992 52.037 -0.081 0.000 0.760 109 A CB 0.060 19.021 19.000 -0.064 0.000 1.005 109 A HN 0.733 nan 8.150 nan 0.000 0.506 110 K N 2.474 122.822 120.400 -0.086 0.000 2.504 110 K HA 0.230 4.550 4.320 0.000 0.000 0.278 110 K C 1.309 177.853 176.600 -0.094 0.000 1.025 110 K CA 1.685 57.917 56.287 -0.091 0.000 1.093 110 K CB -0.469 31.995 32.500 -0.060 0.000 0.873 110 K HN 1.816 nan 8.250 nan 0.000 0.483 111 G N 3.990 112.719 108.800 -0.118 0.000 2.217 111 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 111 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 111 G C 0.224 175.019 174.900 -0.175 0.000 0.990 111 G CA 0.473 45.518 45.100 -0.091 0.000 0.627 111 G HN 0.591 nan 8.290 nan 0.000 0.522 112 K N 0.407 120.609 120.400 -0.330 0.000 2.861 112 K HA 0.294 4.614 4.320 0.000 0.000 0.210 112 K C 0.308 176.249 176.600 -1.098 0.000 1.112 112 K CA -0.377 55.504 56.287 -0.677 0.000 1.076 112 K CB 0.642 32.985 32.500 -0.262 0.000 0.853 112 K HN 0.230 nan 8.250 nan 0.000 0.463 113 R N 1.117 121.050 120.500 -0.945 0.000 2.239 113 R HA 0.340 4.680 4.340 0.000 0.000 0.332 113 R C -0.918 174.991 176.300 -0.652 0.000 0.988 113 R CA -0.414 55.285 56.100 -0.668 0.000 0.859 113 R CB 0.447 30.544 30.300 -0.337 0.000 1.148 113 R HN -0.052 nan 8.270 nan 0.000 0.482 114 F N -0.160 119.735 119.950 -0.092 0.000 2.575 114 F HA 0.634 5.161 4.527 0.000 0.000 0.330 114 F C 0.598 176.346 175.800 -0.087 0.000 1.056 114 F CA -1.153 56.796 58.000 -0.084 0.000 0.964 114 F CB 1.904 40.850 39.000 -0.090 0.000 1.258 114 F HN 0.231 nan 8.300 nan 0.000 0.484 115 S N 0.576 116.362 115.700 0.143 0.000 2.556 115 S HA 0.720 5.190 4.470 0.000 0.000 0.271 115 S C -1.279 173.350 174.600 0.047 0.000 1.135 115 S CA -0.717 57.519 58.200 0.059 0.000 0.858 115 S CB 0.909 64.121 63.200 0.020 0.000 1.114 115 S HN 0.596 nan 8.310 nan 0.000 0.468 116 L N 4.185 125.432 121.223 0.040 0.000 2.418 116 L HA 0.405 4.745 4.340 0.000 0.000 0.265 116 L C -0.998 175.859 176.870 -0.022 0.000 1.143 116 L CA -2.048 52.808 54.840 0.028 0.000 0.809 116 L CB 0.814 42.912 42.059 0.066 0.000 1.124 116 L HN 0.617 nan 8.230 nan 0.000 0.456 117 P HA -0.215 nan 4.420 nan 0.000 0.217 117 P C 0.735 177.796 177.300 -0.398 0.000 1.148 117 P CA 1.670 64.611 63.100 -0.265 0.000 0.828 117 P CB 0.108 31.592 31.700 -0.361 0.000 0.783 118 H N -1.325 117.760 119.070 0.026 0.000 2.505 118 H HA 0.345 4.901 4.556 0.000 0.000 0.286 118 H C 0.442 175.787 175.328 0.028 0.000 1.072 118 H CA -0.155 55.908 56.048 0.025 0.000 1.141 118 H CB 0.280 30.055 29.762 0.023 0.000 1.550 118 H HN 0.111 nan 8.280 nan 0.000 0.547 119 S N 1.517 117.265 115.700 0.080 0.000 2.632 119 S HA 0.407 4.877 4.470 0.000 0.000 0.271 119 S C 0.774 175.403 174.600 0.049 0.000 1.260 119 S CA -0.765 57.476 58.200 0.068 0.000 1.010 119 S CB 1.581 64.811 63.200 0.050 0.000 0.965 119 S HN 0.545 nan 8.310 nan 0.000 0.534 120 R N 0.560 121.091 120.500 0.051 0.000 2.740 120 R HA 0.662 5.002 4.340 0.000 0.000 0.282 120 R C -1.443 174.862 176.300 0.009 0.000 0.969 120 R CA -0.789 55.340 56.100 0.048 0.000 0.918 120 R CB 0.668 31.030 30.300 0.104 0.000 1.175 120 R HN 0.363 nan 8.270 nan 0.000 0.464 121 I N 3.545 124.091 120.570 -0.039 0.000 2.433 121 I HA 0.434 4.604 4.170 0.000 0.000 0.292 121 I C -0.323 175.677 176.117 -0.194 0.000 1.001 121 I CA -0.972 60.262 61.300 -0.110 0.000 1.119 121 I CB 1.516 39.433 38.000 -0.138 0.000 1.289 121 I HN 0.747 nan 8.210 nan 0.000 0.438 122 M N 8.431 127.875 119.600 -0.259 0.000 2.213 122 M HA 0.544 5.024 4.480 0.000 0.000 0.286 122 M C -1.392 174.700 176.300 -0.346 0.000 1.008 122 M CA -0.556 54.480 55.300 -0.440 0.000 0.937 122 M CB 2.227 34.372 32.600 -0.759 0.000 1.600 122 M HN 0.619 nan 8.290 nan 0.000 0.450 123 I N 2.548 122.952 120.570 -0.276 0.000 2.693 123 I HA 0.820 4.990 4.170 0.000 0.000 0.303 123 I C -0.897 175.241 176.117 0.036 0.000 1.025 123 I CA -0.503 60.728 61.300 -0.115 0.000 1.086 123 I CB 2.404 40.358 38.000 -0.076 0.000 1.268 123 I HN 0.943 nan 8.210 nan 0.000 0.440 124 H N 1.954 121.005 119.070 -0.031 0.000 2.883 124 H HA 0.392 4.948 4.556 0.000 0.000 0.277 124 H C -1.726 173.599 175.328 -0.006 0.000 1.451 124 H CA -1.207 54.835 56.048 -0.010 0.000 1.157 124 H CB 1.100 30.840 29.762 -0.036 0.000 1.851 124 H HN 0.809 nan 8.280 nan 0.000 0.566 125 Q N 1.151 120.836 119.800 -0.192 0.000 2.212 125 Q HA 0.494 4.834 4.340 0.000 0.000 0.238 125 Q C -2.515 173.167 176.000 -0.529 0.000 0.955 125 Q CA -2.038 53.614 55.803 -0.251 0.000 0.906 125 Q CB 1.600 30.252 28.738 -0.144 0.000 1.215 125 Q HN 0.417 nan 8.270 nan 0.000 0.478 126 P HA 0.068 nan 4.420 nan 0.000 0.269 126 P C -0.940 176.233 177.300 -0.212 0.000 1.215 126 P CA 0.063 63.021 63.100 -0.237 0.000 0.780 126 P CB 0.754 32.371 31.700 -0.138 0.000 0.898 127 L N 1.149 122.284 121.223 -0.147 0.000 2.322 127 L HA 0.871 5.211 4.340 0.000 0.000 0.269 127 L C 0.955 177.794 176.870 -0.052 0.000 1.012 127 L CA -0.322 54.465 54.840 -0.088 0.000 0.815 127 L CB 2.055 44.088 42.059 -0.044 0.000 1.295 127 L HN 0.633 nan 8.230 nan 0.000 0.438 128 G N -0.223 108.554 108.800 -0.038 0.000 2.490 128 G HA2 0.636 4.596 3.960 0.000 0.000 0.308 128 G HA3 0.636 4.596 3.960 0.000 0.000 0.308 128 G C -1.661 173.227 174.900 -0.020 0.000 1.286 128 G CA -0.057 45.026 45.100 -0.027 0.000 0.825 128 G HN 0.849 nan 8.290 nan 0.000 0.479 129 G N -1.581 107.209 108.800 -0.017 0.000 2.733 129 G HA2 0.833 4.793 3.960 0.000 0.000 0.297 129 G HA3 0.833 4.793 3.960 0.000 0.000 0.297 129 G C -1.106 173.787 174.900 -0.012 0.000 1.422 129 G CA 0.481 45.573 45.100 -0.013 0.000 0.942 129 G HN 1.765 nan 8.290 nan 0.000 0.510 130 A N 1.061 123.875 122.820 -0.011 0.000 2.398 130 A HA 0.866 5.186 4.320 0.000 0.000 0.301 130 A C -0.680 176.900 177.584 -0.008 0.000 1.041 130 A CA -0.544 51.487 52.037 -0.010 0.000 0.711 130 A CB 2.068 21.062 19.000 -0.011 0.000 1.240 130 A HN 0.677 nan 8.150 nan 0.000 0.420 131 Q N 1.211 121.007 119.800 -0.007 0.000 2.331 131 Q HA 0.621 4.961 4.340 0.000 0.000 0.272 131 Q C 0.053 176.050 176.000 -0.005 0.000 1.062 131 Q CA 0.267 56.067 55.803 -0.005 0.000 0.806 131 Q CB 2.264 30.999 28.738 -0.005 0.000 1.312 131 Q HN 1.951 nan 8.270 nan 0.000 0.431 132 G N 1.913 110.710 108.800 -0.005 0.000 2.225 132 G HA2 -0.115 3.845 3.960 0.000 0.000 0.203 132 G HA3 -0.115 3.845 3.960 0.000 0.000 0.203 132 G C -1.253 173.644 174.900 -0.004 0.000 1.335 132 G CA -0.830 44.267 45.100 -0.004 0.000 1.183 132 G HN 0.527 nan 8.290 nan 0.000 0.488 133 Q N -0.064 119.734 119.800 -0.004 0.000 2.317 133 Q HA 0.568 4.908 4.340 0.000 0.000 0.229 133 Q C 1.726 177.724 176.000 -0.004 0.000 0.984 133 Q CA -0.080 55.721 55.803 -0.004 0.000 0.911 133 Q CB 1.532 30.268 28.738 -0.004 0.000 1.217 133 Q HN 0.999 nan 8.270 nan 0.000 0.501 134 A N 1.028 123.845 122.820 -0.004 0.000 1.892 134 A HA -0.223 4.097 4.320 0.000 0.000 0.218 134 A C 2.136 179.717 177.584 -0.005 0.000 1.188 134 A CA 2.313 54.348 52.037 -0.004 0.000 0.631 134 A CB -0.662 18.335 19.000 -0.004 0.000 0.822 134 A HN 0.720 nan 8.150 nan 0.000 0.447 135 S N 0.225 115.922 115.700 -0.005 0.000 2.370 135 S HA -0.160 4.310 4.470 0.000 0.000 0.226 135 S C 1.568 176.165 174.600 -0.005 0.000 1.033 135 S CA 1.488 59.685 58.200 -0.005 0.000 1.011 135 S CB -0.438 62.760 63.200 -0.004 0.000 0.852 135 S HN 0.658 nan 8.310 nan 0.000 0.457 136 D N 1.254 121.651 120.400 -0.005 0.000 2.123 136 D HA 0.047 4.687 4.640 0.000 0.000 0.200 136 D C 1.907 178.203 176.300 -0.007 0.000 0.976 136 D CA 0.691 54.688 54.000 -0.006 0.000 0.831 136 D CB -0.349 40.448 40.800 -0.006 0.000 0.974 136 D HN 0.360 nan 8.370 nan 0.000 0.469 137 I N 1.268 121.834 120.570 -0.007 0.000 2.179 137 I HA -0.230 3.940 4.170 0.000 0.000 0.242 137 I C 2.578 178.690 176.117 -0.009 0.000 1.088 137 I CA 1.081 62.377 61.300 -0.008 0.000 1.357 137 I CB -0.244 37.752 38.000 -0.007 0.000 1.051 137 I HN 0.002 nan 8.210 nan 0.000 0.409 138 E N 1.644 121.839 120.200 -0.008 0.000 2.085 138 E HA -0.246 4.104 4.350 0.000 0.000 0.194 138 E C 2.353 178.948 176.600 -0.008 0.000 0.994 138 E CA 1.508 57.903 56.400 -0.008 0.000 0.801 138 E CB -0.039 29.657 29.700 -0.006 0.000 0.743 138 E HN 0.472 nan 8.360 nan 0.000 0.453 139 I N 0.979 121.544 120.570 -0.008 0.000 2.179 139 I HA -0.285 3.885 4.170 0.000 0.000 0.242 139 I C 2.381 178.492 176.117 -0.010 0.000 1.088 139 I CA 0.644 61.939 61.300 -0.008 0.000 1.357 139 I CB -0.249 37.746 38.000 -0.008 0.000 1.051 139 I HN 0.251 nan 8.210 nan 0.000 0.409 140 I N 0.160 120.724 120.570 -0.011 0.000 2.163 140 I HA -0.309 3.861 4.170 0.000 0.000 0.243 140 I C 2.791 178.899 176.117 -0.016 0.000 1.085 140 I CA 1.517 62.809 61.300 -0.013 0.000 1.347 140 I CB -1.486 36.506 38.000 -0.013 0.000 1.044 140 I HN 0.213 nan 8.210 nan 0.000 0.408 141 S N 1.128 116.819 115.700 -0.015 0.000 2.370 141 S HA -0.189 4.281 4.470 0.000 0.000 0.226 141 S C 1.787 176.378 174.600 -0.016 0.000 1.033 141 S CA 1.667 59.858 58.200 -0.016 0.000 1.011 141 S CB -0.214 62.978 63.200 -0.014 0.000 0.852 141 S HN 0.445 nan 8.310 nan 0.000 0.457 142 N N 1.001 119.694 118.700 -0.013 0.000 2.188 142 N HA -0.082 4.658 4.740 0.000 0.000 0.184 142 N C 1.737 177.239 175.510 -0.014 0.000 1.018 142 N CA 1.187 54.230 53.050 -0.012 0.000 0.858 142 N CB -0.600 37.882 38.487 -0.009 0.000 0.989 142 N HN 0.474 nan 8.380 nan 0.000 0.426 143 E N 1.408 121.599 120.200 -0.015 0.000 2.150 143 E HA -0.016 4.334 4.350 0.000 0.000 0.193 143 E C 1.871 178.457 176.600 -0.023 0.000 0.985 143 E CA 0.504 56.894 56.400 -0.017 0.000 0.814 143 E CB -0.326 29.364 29.700 -0.016 0.000 0.752 143 E HN 0.401 nan 8.360 nan 0.000 0.466 144 I N -0.449 120.105 120.570 -0.026 0.000 2.353 144 I HA -0.163 4.007 4.170 0.000 0.000 0.248 144 I C 1.941 178.036 176.117 -0.036 0.000 1.119 144 I CA 0.632 61.911 61.300 -0.035 0.000 1.417 144 I CB 0.073 38.050 38.000 -0.038 0.000 1.078 144 I HN 0.149 nan 8.210 nan 0.000 0.421 145 L N 0.524 121.730 121.223 -0.028 0.000 2.056 145 L HA -0.198 4.142 4.340 0.000 0.000 0.207 145 L C 2.750 179.609 176.870 -0.018 0.000 1.078 145 L CA 1.266 56.092 54.840 -0.023 0.000 0.749 145 L CB -0.670 41.379 42.059 -0.017 0.000 0.901 145 L HN 0.281 nan 8.230 nan 0.000 0.433 146 R N 0.733 121.224 120.500 -0.015 0.000 2.091 146 R HA -0.181 4.159 4.340 0.000 0.000 0.238 146 R C 2.264 178.556 176.300 -0.013 0.000 1.136 146 R CA 1.425 57.519 56.100 -0.009 0.000 0.959 146 R CB -0.234 30.061 30.300 -0.008 0.000 0.856 146 R HN 0.322 nan 8.270 nan 0.000 0.437 147 L N 0.933 122.141 121.223 -0.025 0.000 2.056 147 L HA -0.147 4.193 4.340 0.000 0.000 0.207 147 L C 2.860 179.701 176.870 -0.049 0.000 1.078 147 L CA 1.341 56.157 54.840 -0.041 0.000 0.749 147 L CB -0.496 41.529 42.059 -0.056 0.000 0.901 147 L HN 0.261 nan 8.230 nan 0.000 0.433 148 K N 0.419 120.792 120.400 -0.045 0.000 2.063 148 K HA -0.187 4.133 4.320 0.000 0.000 0.208 148 K C 1.932 178.523 176.600 -0.014 0.000 1.048 148 K CA 1.737 57.999 56.287 -0.042 0.000 0.928 148 K CB -0.301 32.175 32.500 -0.040 0.000 0.713 148 K HN 0.378 nan 8.250 nan 0.000 0.442 149 G N 1.655 110.453 108.800 -0.003 0.000 2.403 149 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 149 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 149 G C 1.460 176.379 174.900 0.032 0.000 1.154 149 G CA 0.579 45.688 45.100 0.015 0.000 0.784 149 G HN 0.297 nan 8.290 nan 0.000 0.538 150 L N 0.840 122.079 121.223 0.026 0.000 1.943 150 L HA -0.036 4.304 4.340 0.000 0.000 0.215 150 L C 2.856 179.782 176.870 0.093 0.000 1.074 150 L CA 2.060 56.932 54.840 0.054 0.000 0.759 150 L CB -0.721 41.361 42.059 0.038 0.000 0.888 150 L HN 0.254 nan 8.230 nan 0.000 0.433 151 M N -0.631 119.000 119.600 0.051 0.000 2.108 151 M HA -0.243 4.237 4.480 0.000 0.000 0.261 151 M C 2.006 178.440 176.300 0.222 0.000 1.066 151 M CA 2.029 57.405 55.300 0.126 0.000 1.107 151 M CB -0.720 31.756 32.600 -0.207 0.000 1.356 151 M HN 0.377 nan 8.290 nan 0.000 0.406 152 N N 0.067 118.834 118.700 0.112 0.000 2.149 152 N HA -0.136 4.604 4.740 0.000 0.000 0.188 152 N C 1.819 177.391 175.510 0.102 0.000 1.019 152 N CA 1.436 54.550 53.050 0.108 0.000 0.857 152 N CB -0.238 38.289 38.487 0.068 0.000 0.997 152 N HN 0.176 nan 8.380 nan 0.000 0.426 153 S N -0.141 115.615 115.700 0.093 0.000 2.345 153 S HA 0.065 4.535 4.470 0.000 0.000 0.220 153 S C 1.882 176.526 174.600 0.074 0.000 1.031 153 S CA 0.668 58.913 58.200 0.074 0.000 0.996 153 S CB -0.223 63.019 63.200 0.069 0.000 0.882 153 S HN 0.228 nan 8.310 nan 0.000 0.445 154 I N 1.022 121.660 120.570 0.114 0.000 2.163 154 I HA -0.195 3.975 4.170 0.000 0.000 0.243 154 I C 2.263 178.349 176.117 -0.051 0.000 1.085 154 I CA 0.895 62.229 61.300 0.057 0.000 1.347 154 I CB -0.352 37.718 38.000 0.116 0.000 1.044 154 I HN 0.278 nan 8.210 nan 0.000 0.408 155 L N 0.917 122.147 121.223 0.012 0.000 2.079 155 L HA -0.206 4.134 4.340 0.000 0.000 0.210 155 L C 2.575 179.436 176.870 -0.016 0.000 1.081 155 L CA 2.133 56.955 54.840 -0.031 0.000 0.752 155 L CB -0.694 41.435 42.059 0.118 0.000 0.896 155 L HN 0.222 nan 8.230 nan 0.000 0.433 156 A N -1.449 121.381 122.820 0.017 0.000 1.898 156 A HA -0.265 4.055 4.320 0.000 0.000 0.216 156 A C 2.279 179.845 177.584 -0.030 0.000 1.181 156 A CA 1.639 53.676 52.037 -0.000 0.000 0.620 156 A CB -0.616 18.395 19.000 0.019 0.000 0.819 156 A HN 0.587 nan 8.150 nan 0.000 0.442 157 Q N -0.258 119.528 119.800 -0.023 0.000 2.084 157 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 157 Q C 1.438 177.405 176.000 -0.054 0.000 0.978 157 Q CA 1.771 57.557 55.803 -0.028 0.000 0.844 157 Q CB -0.142 28.593 28.738 -0.006 0.000 0.898 157 Q HN 0.625 nan 8.270 nan 0.000 0.426 158 N N -0.157 118.492 118.700 -0.086 0.000 2.409 158 N HA -0.076 4.664 4.740 0.000 0.000 0.179 158 N C 1.554 177.001 175.510 -0.104 0.000 1.032 158 N CA 1.343 54.325 53.050 -0.114 0.000 0.898 158 N CB 0.163 38.534 38.487 -0.193 0.000 0.971 158 N HN 0.352 nan 8.380 nan 0.000 0.441 159 S N -1.626 114.017 115.700 -0.096 0.000 2.502 159 S HA 0.299 4.769 4.470 0.000 0.000 0.215 159 S C 1.394 175.912 174.600 -0.137 0.000 1.009 159 S CA 0.415 58.549 58.200 -0.110 0.000 0.908 159 S CB 0.540 63.678 63.200 -0.103 0.000 0.801 159 S HN 0.298 nan 8.310 nan 0.000 0.505 160 G N 1.172 109.906 108.800 -0.109 0.000 2.136 160 G HA2 -0.184 3.776 3.960 0.000 0.000 0.242 160 G HA3 -0.184 3.776 3.960 0.000 0.000 0.242 160 G C -0.162 174.661 174.900 -0.127 0.000 0.989 160 G CA 0.033 45.071 45.100 -0.103 0.000 0.682 160 G HN 0.514 nan 8.290 nan 0.000 0.522 161 Q N 0.187 119.903 119.800 -0.141 0.000 2.180 161 Q HA 0.642 4.982 4.340 0.000 0.000 0.241 161 Q C 0.696 176.659 176.000 -0.061 0.000 0.970 161 Q CA 0.134 55.850 55.803 -0.143 0.000 0.919 161 Q CB 1.638 30.259 28.738 -0.195 0.000 1.222 161 Q HN 0.752 nan 8.270 nan 0.000 0.482 162 S N -0.263 115.416 115.700 -0.035 0.000 2.586 162 S HA 0.241 4.711 4.470 0.000 0.000 0.274 162 S C 1.155 175.763 174.600 0.014 0.000 1.281 162 S CA -0.720 57.475 58.200 -0.008 0.000 1.035 162 S CB 0.705 63.903 63.200 -0.003 0.000 0.962 162 S HN 0.714 nan 8.310 nan 0.000 0.512 163 L N 0.905 122.139 121.223 0.018 0.000 2.013 163 L HA -0.182 4.158 4.340 0.000 0.000 0.212 163 L C 2.340 179.232 176.870 0.037 0.000 1.073 163 L CA 1.968 56.826 54.840 0.031 0.000 0.753 163 L CB -0.544 41.530 42.059 0.026 0.000 0.890 163 L HN 0.775 nan 8.230 nan 0.000 0.432 164 E N -0.610 119.607 120.200 0.029 0.000 2.209 164 E HA -0.285 4.065 4.350 0.000 0.000 0.196 164 E C 1.901 178.527 176.600 0.043 0.000 0.993 164 E CA 1.100 57.518 56.400 0.030 0.000 0.819 164 E CB -0.145 29.567 29.700 0.021 0.000 0.745 164 E HN 0.438 nan 8.360 nan 0.000 0.477 165 Q N -0.037 119.793 119.800 0.050 0.000 2.062 165 Q HA -0.012 4.328 4.340 0.000 0.000 0.196 165 Q C 1.849 177.929 176.000 0.132 0.000 0.967 165 Q CA 0.965 56.815 55.803 0.079 0.000 0.832 165 Q CB -0.103 28.672 28.738 0.063 0.000 0.899 165 Q HN 0.202 nan 8.270 nan 0.000 0.442 166 I N 0.746 121.395 120.570 0.132 0.000 2.361 166 I HA -0.214 3.956 4.170 0.000 0.000 0.251 166 I C 2.035 178.236 176.117 0.139 0.000 1.133 166 I CA 1.341 62.750 61.300 0.181 0.000 1.413 166 I CB -1.600 36.488 38.000 0.147 0.000 1.073 166 I HN 0.293 nan 8.210 nan 0.000 0.424 167 A N 0.852 123.727 122.820 0.091 0.000 1.873 167 A HA -0.202 4.118 4.320 0.000 0.000 0.215 167 A C 2.398 180.015 177.584 0.055 0.000 1.186 167 A CA 1.416 53.490 52.037 0.062 0.000 0.616 167 A CB -0.424 18.601 19.000 0.041 0.000 0.823 167 A HN 0.307 nan 8.150 nan 0.000 0.442 168 K N -0.467 119.965 120.400 0.054 0.000 2.057 168 K HA -0.135 4.185 4.320 0.000 0.000 0.207 168 K C 1.364 177.977 176.600 0.022 0.000 1.049 168 K CA 1.503 57.808 56.287 0.031 0.000 0.931 168 K CB -0.213 32.303 32.500 0.028 0.000 0.714 168 K HN 0.340 nan 8.250 nan 0.000 0.440 169 D N -0.264 120.183 120.400 0.078 0.000 2.269 169 D HA -0.082 4.558 4.640 0.000 0.000 0.208 169 D C 1.519 177.894 176.300 0.126 0.000 0.963 169 D CA 1.221 55.264 54.000 0.072 0.000 0.864 169 D CB 0.052 41.052 40.800 0.335 0.000 0.936 169 D HN 0.345 nan 8.370 nan 0.000 0.505 170 T N -2.914 111.718 114.554 0.131 0.000 3.092 170 T HA 0.037 4.387 4.350 0.000 0.000 0.258 170 T C 1.273 176.011 174.700 0.063 0.000 1.031 170 T CA -0.265 61.913 62.100 0.130 0.000 0.925 170 T CB 0.511 69.457 68.868 0.131 0.000 1.036 170 T HN -0.252 nan 8.240 nan 0.000 0.544 171 D N 1.969 122.386 120.400 0.029 0.000 2.158 171 D HA -0.058 4.582 4.640 0.000 0.000 0.197 171 D C 0.947 177.250 176.300 0.005 0.000 0.995 171 D CA 1.147 55.149 54.000 0.004 0.000 0.846 171 D CB 0.258 41.053 40.800 -0.008 0.000 0.941 171 D HN 0.501 nan 8.370 nan 0.000 0.456 172 R N -0.572 119.941 120.500 0.022 0.000 2.855 172 R HA 0.266 4.606 4.340 0.000 0.000 0.266 172 R C -1.141 175.217 176.300 0.097 0.000 1.034 172 R CA -0.895 55.233 56.100 0.046 0.000 0.944 172 R CB 0.939 31.254 30.300 0.026 0.000 1.219 172 R HN -0.108 nan 8.270 nan 0.000 0.474 173 D N 1.423 121.903 120.400 0.134 0.000 2.531 173 D HA -0.045 4.595 4.640 0.000 0.000 0.239 173 D C -0.826 175.564 176.300 0.149 0.000 1.144 173 D CA 0.901 54.971 54.000 0.116 0.000 0.869 173 D CB 0.191 41.076 40.800 0.141 0.000 1.160 173 D HN 0.118 nan 8.370 nan 0.000 0.484 174 F N 4.406 124.276 119.950 -0.133 0.000 2.307 174 F HA 0.252 4.779 4.527 0.000 0.000 0.369 174 F C -1.172 174.511 175.800 -0.195 0.000 1.076 174 F CA -1.409 56.524 58.000 -0.111 0.000 1.149 174 F CB -0.425 38.488 39.000 -0.145 0.000 1.410 174 F HN 0.185 nan 8.300 nan 0.000 0.481 175 Y N 5.449 125.906 120.300 0.261 0.000 2.335 175 Y HA 0.453 5.003 4.550 0.000 0.000 0.331 175 Y C 0.477 176.378 175.900 0.002 0.000 1.094 175 Y CA 0.124 58.263 58.100 0.065 0.000 1.253 175 Y CB 1.006 39.500 38.460 0.055 0.000 1.203 175 Y HN 0.442 nan 8.280 nan 0.000 0.508 176 M N 1.810 121.409 119.600 -0.002 0.000 2.658 176 M HA 0.450 4.930 4.480 0.000 0.000 0.295 176 M C -0.630 175.662 176.300 -0.012 0.000 1.248 176 M CA -0.912 54.341 55.300 -0.079 0.000 0.843 176 M CB 2.469 34.889 32.600 -0.300 0.000 1.749 176 M HN 0.636 nan 8.290 nan 0.000 0.464 177 S N 0.362 116.056 115.700 -0.009 0.000 2.608 177 S HA 0.637 5.107 4.470 0.000 0.000 0.291 177 S C 0.831 175.418 174.600 -0.021 0.000 1.146 177 S CA -0.287 57.916 58.200 0.005 0.000 1.043 177 S CB 1.599 64.810 63.200 0.019 0.000 1.037 177 S HN 0.820 nan 8.310 nan 0.000 0.520 178 A N 2.352 125.160 122.820 -0.020 0.000 1.929 178 A HA -0.271 4.049 4.320 0.000 0.000 0.221 178 A C 2.100 179.669 177.584 -0.025 0.000 1.211 178 A CA 2.420 54.440 52.037 -0.027 0.000 0.657 178 A CB -1.160 17.820 19.000 -0.034 0.000 0.827 178 A HN 1.001 nan 8.150 nan 0.000 0.462 179 K N -0.331 120.054 120.400 -0.024 0.000 2.057 179 K HA -0.205 4.115 4.320 0.000 0.000 0.207 179 K C 1.905 178.505 176.600 0.000 0.000 1.049 179 K CA 1.789 58.068 56.287 -0.012 0.000 0.931 179 K CB -0.235 32.258 32.500 -0.012 0.000 0.714 179 K HN 0.660 nan 8.250 nan 0.000 0.440 180 E N 0.048 120.246 120.200 -0.003 0.000 2.072 180 E HA -0.149 4.201 4.350 0.000 0.000 0.191 180 E C 2.013 178.611 176.600 -0.004 0.000 0.985 180 E CA 0.979 57.382 56.400 0.004 0.000 0.801 180 E CB -0.141 29.554 29.700 -0.009 0.000 0.750 180 E HN 0.468 nan 8.360 nan 0.000 0.452 181 A N 1.772 124.563 122.820 -0.049 0.000 2.019 181 A HA -0.196 4.124 4.320 0.000 0.000 0.219 181 A C 2.086 179.675 177.584 0.009 0.000 1.164 181 A CA 1.198 53.203 52.037 -0.053 0.000 0.644 181 A CB -0.280 18.667 19.000 -0.088 0.000 0.805 181 A HN -0.028 nan 8.150 nan 0.000 0.449 182 K N 0.337 120.740 120.400 0.006 0.000 2.116 182 K HA -0.074 4.246 4.320 0.000 0.000 0.203 182 K C 1.529 178.142 176.600 0.021 0.000 1.052 182 K CA 1.531 57.823 56.287 0.008 0.000 0.952 182 K CB -0.199 32.306 32.500 0.007 0.000 0.729 182 K HN 0.648 nan 8.250 nan 0.000 0.446 183 E N -0.912 119.311 120.200 0.039 0.000 2.208 183 E HA -0.160 4.190 4.350 0.000 0.000 0.193 183 E C 1.511 178.150 176.600 0.065 0.000 0.988 183 E CA 0.620 57.046 56.400 0.044 0.000 0.828 183 E CB -0.119 29.614 29.700 0.054 0.000 0.763 183 E HN 0.271 nan 8.360 nan 0.000 0.478 184 Y N 0.279 120.551 120.300 -0.047 0.000 2.561 184 Y HA 0.024 4.574 4.550 0.000 0.000 0.291 184 Y C 1.522 177.388 175.900 -0.056 0.000 1.141 184 Y CA 1.178 59.246 58.100 -0.053 0.000 1.303 184 Y CB 0.461 38.855 38.460 -0.111 0.000 1.015 184 Y HN 0.112 nan 8.280 nan 0.000 0.547 185 G N -0.657 108.135 108.800 -0.013 0.000 2.195 185 G HA2 -0.282 3.678 3.960 0.000 0.000 0.224 185 G HA3 -0.282 3.678 3.960 0.000 0.000 0.224 185 G C 1.019 175.895 174.900 -0.041 0.000 0.990 185 G CA 0.360 45.419 45.100 -0.069 0.000 0.639 185 G HN 0.376 nan 8.290 nan 0.000 0.514 186 L N 0.655 121.889 121.223 0.018 0.000 2.141 186 L HA 0.285 4.625 4.340 0.000 0.000 0.209 186 L C 1.755 178.580 176.870 -0.075 0.000 1.094 186 L CA 1.595 56.421 54.840 -0.024 0.000 0.763 186 L CB -0.342 41.713 42.059 -0.007 0.000 0.908 186 L HN 0.646 nan 8.230 nan 0.000 0.437 187 I N -5.525 115.008 120.570 -0.062 0.000 3.042 187 I HA 0.335 4.505 4.170 0.000 0.000 0.310 187 I C -0.165 175.910 176.117 -0.070 0.000 1.117 187 I CA -0.827 60.419 61.300 -0.089 0.000 1.003 187 I CB 2.017 39.976 38.000 -0.069 0.000 1.228 187 I HN -0.170 nan 8.210 nan 0.000 0.443 188 D N 1.368 121.712 120.400 -0.093 0.000 2.269 188 D HA 0.052 4.692 4.640 0.000 0.000 0.220 188 D C 0.229 176.548 176.300 0.032 0.000 0.962 188 D CA 1.149 55.122 54.000 -0.046 0.000 0.884 188 D CB 0.650 41.400 40.800 -0.083 0.000 1.023 188 D HN 0.493 nan 8.370 nan 0.000 0.484 189 K N 0.688 121.154 120.400 0.109 0.000 2.502 189 K HA 0.386 4.706 4.320 0.000 0.000 0.257 189 K C -1.685 175.019 176.600 0.173 0.000 0.938 189 K CA -0.510 55.879 56.287 0.170 0.000 0.819 189 K CB 2.943 35.598 32.500 0.258 0.000 1.333 189 K HN -0.309 nan 8.250 nan 0.000 0.434 190 V N 5.397 125.360 119.914 0.081 0.000 2.277 190 V HA 0.253 4.373 4.120 0.000 0.000 0.269 190 V C -0.045 176.054 176.094 0.009 0.000 1.036 190 V CA -0.790 61.536 62.300 0.043 0.000 0.821 190 V CB 0.660 32.485 31.823 0.003 0.000 1.052 190 V HN 0.677 nan 8.190 nan 0.000 0.462 191 L N 6.408 127.629 121.223 -0.004 0.000 2.597 191 L HA 0.186 4.526 4.340 0.000 0.000 0.271 191 L C 0.750 177.598 176.870 -0.038 0.000 1.157 191 L CA 0.553 55.358 54.840 -0.058 0.000 0.928 191 L CB -0.130 41.866 42.059 -0.106 0.000 1.216 191 L HN 0.792 nan 8.230 nan 0.000 0.481 192 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.782 55.803 -0.034 0.000 1.022 192 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481