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 2zl4_1_C 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 0.000 176.259 176.300 -0.068 0.000 2.045 20 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 20 D CB 0.000 40.809 40.800 0.015 0.000 0.688 21 I N -0.116 120.350 120.570 -0.174 0.000 2.163 21 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 21 I C 1.537 177.527 176.117 -0.212 0.000 1.085 21 I CA 1.616 62.766 61.300 -0.249 0.000 1.347 21 I CB -0.522 37.234 38.000 -0.406 0.000 1.044 21 I HN 0.539 nan 8.210 nan 0.000 0.408 22 Y N 0.428 120.716 120.300 -0.021 0.000 2.256 22 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 22 Y C 2.800 178.689 175.900 -0.018 0.000 1.155 22 Y CA 1.516 59.603 58.100 -0.020 0.000 1.203 22 Y CB -1.333 37.116 38.460 -0.018 0.000 0.980 22 Y HN 0.163 nan 8.280 nan 0.000 0.530 23 S N -0.566 115.197 115.700 0.105 0.000 2.406 23 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 23 S C 2.154 176.776 174.600 0.037 0.000 1.020 23 S CA 0.691 58.921 58.200 0.049 0.000 0.965 23 S CB -0.123 63.089 63.200 0.021 0.000 0.798 23 S HN 0.279 nan 8.310 nan 0.000 0.488 24 R N 1.577 122.086 120.500 0.015 0.000 2.073 24 R HA 0.111 4.451 4.340 -0.000 0.000 0.229 24 R C 2.042 178.357 176.300 0.024 0.000 1.120 24 R CA 1.104 57.210 56.100 0.010 0.000 0.967 24 R CB -0.938 29.351 30.300 -0.019 0.000 0.862 24 R HN 0.411 nan 8.270 nan 0.000 0.436 25 L N 0.653 121.888 121.223 0.021 0.000 2.083 25 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 25 L C 2.422 179.334 176.870 0.069 0.000 1.083 25 L CA 0.588 55.446 54.840 0.029 0.000 0.752 25 L CB -0.505 41.565 42.059 0.018 0.000 0.899 25 L HN 0.153 nan 8.230 nan 0.000 0.433 26 L N 0.246 121.523 121.223 0.092 0.000 2.127 26 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 26 L C 2.429 179.393 176.870 0.156 0.000 1.089 26 L CA 1.747 56.664 54.840 0.129 0.000 0.757 26 L CB -0.532 41.593 42.059 0.111 0.000 0.899 26 L HN 0.113 nan 8.230 nan 0.000 0.434 27 K N -0.542 119.932 120.400 0.124 0.000 2.103 27 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 27 K C 1.031 177.684 176.600 0.089 0.000 1.048 27 K CA 1.664 58.022 56.287 0.118 0.000 0.930 27 K CB -0.234 32.315 32.500 0.082 0.000 0.716 27 K HN 0.359 nan 8.250 nan 0.000 0.444 28 D N 0.133 120.577 120.400 0.074 0.000 2.324 28 D HA 0.048 4.688 4.640 -0.000 0.000 0.235 28 D C -0.474 175.875 176.300 0.081 0.000 1.095 28 D CA 0.127 54.164 54.000 0.062 0.000 0.871 28 D CB 0.164 40.990 40.800 0.045 0.000 0.906 28 D HN 0.086 nan 8.370 nan 0.000 0.522 29 R N -0.415 120.146 120.500 0.102 0.000 3.656 29 R HA -0.175 4.165 4.340 -0.000 0.000 0.297 29 R C -0.597 175.786 176.300 0.139 0.000 1.166 29 R CA 0.355 56.524 56.100 0.115 0.000 0.799 29 R CB -2.502 27.849 30.300 0.085 0.000 1.285 29 R HN 0.331 nan 8.270 nan 0.000 0.477 30 I N 1.247 121.903 120.570 0.143 0.000 2.330 30 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 30 I C 0.401 176.620 176.117 0.169 0.000 1.001 30 I CA -0.849 60.559 61.300 0.179 0.000 1.193 30 I CB 1.831 39.893 38.000 0.103 0.000 1.345 30 I HN -0.188 nan 8.210 nan 0.000 0.461 31 V N 7.623 127.660 119.914 0.205 0.000 2.370 31 V HA 0.312 4.432 4.120 -0.000 0.000 0.283 31 V C -0.190 176.015 176.094 0.184 0.000 1.023 31 V CA -0.633 61.765 62.300 0.163 0.000 0.857 31 V CB 1.896 33.803 31.823 0.141 0.000 0.985 31 V HN 0.392 nan 8.190 nan 0.000 0.443 32 L N 5.977 127.276 121.223 0.125 0.000 2.257 32 L HA 0.489 4.829 4.340 -0.000 0.000 0.290 32 L C -0.471 176.434 176.870 0.058 0.000 1.044 32 L CA -0.179 54.729 54.840 0.113 0.000 0.810 32 L CB 1.333 43.440 42.059 0.080 0.000 1.193 32 L HN 0.587 nan 8.230 nan 0.000 0.425 33 L N 4.527 125.802 121.223 0.087 0.000 2.272 33 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 33 L C -0.326 176.570 176.870 0.045 0.000 1.045 33 L CA 0.403 55.274 54.840 0.052 0.000 0.842 33 L CB 0.871 42.971 42.059 0.068 0.000 1.224 33 L HN 0.551 nan 8.230 nan 0.000 0.430 34 S N 3.624 119.329 115.700 0.007 0.000 2.502 34 S HA 0.920 5.390 4.470 -0.000 0.000 0.304 34 S C 0.001 174.601 174.600 -0.000 0.000 1.097 34 S CA 0.343 58.549 58.200 0.009 0.000 1.045 34 S CB 0.780 63.977 63.200 -0.005 0.000 1.019 34 S HN 1.552 nan 8.310 nan 0.000 0.481 35 G N 3.707 112.516 108.800 0.014 0.000 2.627 35 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.214 35 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.214 35 G C -0.958 173.951 174.900 0.014 0.000 1.331 35 G CA -0.669 44.437 45.100 0.011 0.000 0.891 35 G HN 0.751 nan 8.290 nan 0.000 0.539 36 E N -0.570 119.637 120.200 0.012 0.000 2.404 36 E HA 0.338 4.688 4.350 -0.000 0.000 0.261 36 E C 0.166 176.773 176.600 0.012 0.000 1.074 36 E CA 0.118 56.526 56.400 0.014 0.000 0.917 36 E CB 1.013 30.721 29.700 0.013 0.000 0.965 36 E HN 0.416 nan 8.360 nan 0.000 0.433 37 I N 3.234 123.813 120.570 0.014 0.000 2.312 37 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 37 I C -0.027 176.096 176.117 0.009 0.000 1.008 37 I CA -0.400 60.909 61.300 0.015 0.000 1.226 37 I CB 0.444 38.456 38.000 0.021 0.000 1.371 37 I HN 0.543 nan 8.210 nan 0.000 0.468 38 N N 3.092 121.796 118.700 0.007 0.000 3.343 38 N HA 0.342 5.082 4.740 -0.000 0.000 0.330 38 N C 0.041 175.554 175.510 0.005 0.000 1.560 38 N CA -0.717 52.335 53.050 0.004 0.000 0.752 38 N CB 0.500 38.989 38.487 0.002 0.000 1.863 38 N HN 0.159 nan 8.380 nan 0.000 0.636 39 D N -0.312 120.089 120.400 0.003 0.000 2.084 39 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 39 D C 1.813 178.116 176.300 0.004 0.000 0.985 39 D CA 2.262 56.265 54.000 0.004 0.000 0.826 39 D CB -0.629 40.171 40.800 0.001 0.000 0.978 39 D HN 0.616 nan 8.370 nan 0.000 0.456 40 S N 0.429 116.129 115.700 0.000 0.000 2.374 40 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 40 S C 2.307 176.905 174.600 -0.003 0.000 1.037 40 S CA 1.301 59.500 58.200 -0.002 0.000 1.024 40 S CB -0.884 62.313 63.200 -0.006 0.000 0.861 40 S HN 0.089 nan 8.310 nan 0.000 0.456 41 V N 2.685 122.597 119.914 -0.003 0.000 2.343 41 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 41 V C 3.157 179.256 176.094 0.008 0.000 1.051 41 V CA 1.682 63.980 62.300 -0.004 0.000 1.036 41 V CB -1.540 30.282 31.823 -0.003 0.000 0.654 41 V HN 0.692 nan 8.190 nan 0.000 0.451 42 A N -0.623 122.206 122.820 0.015 0.000 1.902 42 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 42 A C 2.453 180.054 177.584 0.028 0.000 1.181 42 A CA 2.300 54.353 52.037 0.027 0.000 0.623 42 A CB -0.669 18.347 19.000 0.026 0.000 0.818 42 A HN 0.507 nan 8.150 nan 0.000 0.443 43 S N -0.702 115.008 115.700 0.018 0.000 2.453 43 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 43 S C 2.207 176.818 174.600 0.019 0.000 1.005 43 S CA 1.115 59.327 58.200 0.019 0.000 0.949 43 S CB -0.201 63.006 63.200 0.012 0.000 0.774 43 S HN 0.669 nan 8.310 nan 0.000 0.510 44 S N 1.323 117.029 115.700 0.009 0.000 2.357 44 S HA -0.002 4.468 4.470 -0.000 0.000 0.221 44 S C 1.790 176.399 174.600 0.016 0.000 1.031 44 S CA 0.705 58.905 58.200 -0.000 0.000 0.982 44 S CB -0.236 62.953 63.200 -0.019 0.000 0.853 44 S HN 0.324 nan 8.310 nan 0.000 0.458 45 I N 1.816 122.402 120.570 0.028 0.000 2.315 45 I HA -0.066 4.104 4.170 -0.000 0.000 0.248 45 I C 2.362 178.520 176.117 0.070 0.000 1.117 45 I CA 0.919 62.249 61.300 0.050 0.000 1.404 45 I CB -1.518 36.516 38.000 0.057 0.000 1.071 45 I HN 0.203 nan 8.210 nan 0.000 0.419 46 V N 1.401 121.354 119.914 0.065 0.000 2.358 46 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 46 V C 2.861 179.009 176.094 0.091 0.000 1.047 46 V CA 1.647 63.995 62.300 0.079 0.000 1.035 46 V CB -1.150 30.712 31.823 0.065 0.000 0.658 46 V HN 0.427 nan 8.190 nan 0.000 0.452 47 A N -0.523 122.341 122.820 0.073 0.000 1.908 47 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 47 A C 2.190 179.848 177.584 0.124 0.000 1.181 47 A CA 2.119 54.205 52.037 0.082 0.000 0.627 47 A CB -0.503 18.521 19.000 0.039 0.000 0.818 47 A HN 0.642 nan 8.150 nan 0.000 0.445 48 Q N -0.548 119.314 119.800 0.103 0.000 2.119 48 Q HA -0.034 4.306 4.340 -0.000 0.000 0.201 48 Q C 2.054 178.186 176.000 0.221 0.000 0.972 48 Q CA 1.289 57.186 55.803 0.156 0.000 0.847 48 Q CB -0.293 28.505 28.738 0.099 0.000 0.903 48 Q HN 0.676 nan 8.270 nan 0.000 0.433 49 L N 0.214 121.531 121.223 0.155 0.000 2.141 49 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 49 L C 2.220 179.166 176.870 0.126 0.000 1.094 49 L CA 0.775 55.695 54.840 0.134 0.000 0.763 49 L CB -0.279 41.848 42.059 0.114 0.000 0.908 49 L HN 0.273 nan 8.230 nan 0.000 0.437 50 L N -1.398 119.912 121.223 0.145 0.000 2.044 50 L HA -0.211 4.129 4.340 -0.000 0.000 0.205 50 L C 2.568 179.514 176.870 0.127 0.000 1.075 50 L CA 1.129 56.044 54.840 0.124 0.000 0.747 50 L CB -0.517 41.625 42.059 0.138 0.000 0.903 50 L HN 0.180 nan 8.230 nan 0.000 0.435 51 F N 1.098 121.068 119.950 0.034 0.000 2.065 51 F HA -0.273 4.254 4.527 0.000 0.000 0.298 51 F C 2.256 178.070 175.800 0.023 0.000 1.112 51 F CA 1.682 59.699 58.000 0.027 0.000 1.212 51 F CB -0.369 38.650 39.000 0.030 0.000 0.975 51 F HN -0.126 nan 8.300 nan 0.000 0.476 52 L N 0.129 121.364 121.223 0.020 0.000 2.187 52 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 52 L C 2.488 179.278 176.870 -0.134 0.000 1.100 52 L CA 1.913 56.694 54.840 -0.097 0.000 0.765 52 L CB -0.805 41.303 42.059 0.081 0.000 0.904 52 L HN 0.364 nan 8.230 nan 0.000 0.437 53 E N 0.267 120.418 120.200 -0.082 0.000 2.216 53 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 53 E C 2.194 178.720 176.600 -0.124 0.000 0.988 53 E CA 0.820 57.169 56.400 -0.084 0.000 0.834 53 E CB 0.120 29.783 29.700 -0.062 0.000 0.772 53 E HN 0.443 nan 8.360 nan 0.000 0.479 54 A N 1.177 123.899 122.820 -0.164 0.000 1.969 54 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 54 A C 1.885 179.338 177.584 -0.219 0.000 1.169 54 A CA 1.090 53.025 52.037 -0.170 0.000 0.635 54 A CB -0.214 18.690 19.000 -0.161 0.000 0.810 54 A HN 0.188 nan 8.150 nan 0.000 0.445 55 E N -0.539 119.466 120.200 -0.325 0.000 2.158 55 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 55 E C -0.389 176.117 176.600 -0.157 0.000 0.982 55 E CA 0.750 56.978 56.400 -0.285 0.000 0.823 55 E CB 0.163 29.624 29.700 -0.398 0.000 0.766 55 E HN 0.523 nan 8.360 nan 0.000 0.468 56 D N -1.046 119.276 120.400 -0.130 0.000 2.229 56 D HA 0.026 4.666 4.640 -0.000 0.000 0.209 56 D C -2.444 173.815 176.300 -0.068 0.000 1.295 56 D CA -0.893 53.058 54.000 -0.081 0.000 0.913 56 D CB 1.098 41.862 40.800 -0.060 0.000 1.581 56 D HN -0.181 nan 8.370 nan 0.000 0.502 57 P HA 0.001 nan 4.420 nan 0.000 0.244 57 P C 0.589 177.862 177.300 -0.045 0.000 1.211 57 P CA 0.517 63.580 63.100 -0.061 0.000 0.760 57 P CB 0.778 32.435 31.700 -0.071 0.000 0.961 58 E N 0.342 120.520 120.200 -0.036 0.000 2.152 58 E HA 0.096 4.446 4.350 -0.000 0.000 0.195 58 E C 0.684 177.276 176.600 -0.013 0.000 0.934 58 E CA 0.299 56.685 56.400 -0.024 0.000 0.869 58 E CB -0.087 29.600 29.700 -0.023 0.000 0.842 58 E HN 0.330 nan 8.360 nan 0.000 0.472 59 K N 1.941 122.334 120.400 -0.011 0.000 2.380 59 K HA 0.033 4.353 4.320 -0.000 0.000 0.267 59 K C -0.079 176.528 176.600 0.012 0.000 0.990 59 K CA -0.091 56.197 56.287 0.002 0.000 0.946 59 K CB 0.349 32.850 32.500 0.002 0.000 0.937 59 K HN -0.045 nan 8.250 nan 0.000 0.491 60 D N 1.041 121.456 120.400 0.025 0.000 2.360 60 D HA 0.229 4.869 4.640 -0.000 0.000 0.242 60 D C 0.012 176.342 176.300 0.051 0.000 1.184 60 D CA 0.130 54.154 54.000 0.039 0.000 0.930 60 D CB 0.601 41.431 40.800 0.051 0.000 1.161 60 D HN 0.241 nan 8.370 nan 0.000 0.447 61 I N -0.191 120.417 120.570 0.062 0.000 2.569 61 I HA 0.400 4.570 4.170 -0.000 0.000 0.296 61 I C 0.454 176.629 176.117 0.096 0.000 1.028 61 I CA -0.861 60.488 61.300 0.082 0.000 1.082 61 I CB 2.296 40.344 38.000 0.079 0.000 1.264 61 I HN 0.240 nan 8.210 nan 0.000 0.429 62 G N 5.883 114.763 108.800 0.134 0.000 2.468 62 G HA2 0.503 4.463 3.960 -0.000 0.000 0.320 62 G HA3 0.503 4.463 3.960 -0.000 0.000 0.320 62 G C -1.076 173.936 174.900 0.187 0.000 1.137 62 G CA -0.313 44.871 45.100 0.140 0.000 0.984 62 G HN 0.378 nan 8.290 nan 0.000 0.462 63 L N 3.971 125.243 121.223 0.081 0.000 2.315 63 L HA 0.486 4.826 4.340 -0.000 0.000 0.278 63 L C -0.917 175.995 176.870 0.070 0.000 1.088 63 L CA -1.469 53.441 54.840 0.118 0.000 0.899 63 L CB -0.530 41.581 42.059 0.086 0.000 1.277 63 L HN 0.440 nan 8.230 nan 0.000 0.431 64 Y N 5.175 125.521 120.300 0.076 0.000 2.402 64 Y HA 0.346 4.896 4.550 -0.000 0.000 0.333 64 Y C 0.395 176.333 175.900 0.063 0.000 1.076 64 Y CA 0.095 58.239 58.100 0.073 0.000 1.299 64 Y CB 0.478 38.980 38.460 0.069 0.000 1.197 64 Y HN 0.393 nan 8.280 nan 0.000 0.517 65 I N 3.894 124.553 120.570 0.148 0.000 2.382 65 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 65 I C -0.386 175.790 176.117 0.099 0.000 1.002 65 I CA -0.639 60.725 61.300 0.106 0.000 1.135 65 I CB 1.362 39.402 38.000 0.067 0.000 1.288 65 I HN 0.542 nan 8.210 nan 0.000 0.448 66 N N 4.489 123.242 118.700 0.089 0.000 2.750 66 N HA 0.234 4.974 4.740 -0.000 0.000 0.253 66 N C -1.497 174.045 175.510 0.054 0.000 1.408 66 N CA -0.130 52.964 53.050 0.074 0.000 0.780 66 N CB 1.144 39.680 38.487 0.082 0.000 1.191 66 N HN 0.529 nan 8.380 nan 0.000 0.511 67 S N 1.629 117.355 115.700 0.044 0.000 2.536 67 S HA 0.626 5.096 4.470 -0.000 0.000 0.287 67 S C -2.316 172.296 174.600 0.020 0.000 1.101 67 S CA -1.458 56.761 58.200 0.032 0.000 0.950 67 S CB 1.604 64.823 63.200 0.033 0.000 1.056 67 S HN 0.336 nan 8.310 nan 0.000 0.481 68 P HA 0.312 nan 4.420 nan 0.000 0.255 68 P C 0.701 177.995 177.300 -0.009 0.000 1.248 68 P CA 0.506 63.612 63.100 0.009 0.000 0.807 68 P CB -0.086 31.630 31.700 0.028 0.000 1.150 69 G N -1.347 107.452 108.800 -0.001 0.000 2.352 69 G HA2 0.351 4.311 3.960 -0.000 0.000 0.324 69 G HA3 0.351 4.311 3.960 -0.000 0.000 0.324 69 G C -0.499 174.410 174.900 0.014 0.000 1.249 69 G CA -0.348 44.752 45.100 -0.001 0.000 1.053 69 G HN 0.538 nan 8.290 nan 0.000 0.492 70 G N -2.730 106.080 108.800 0.016 0.000 2.345 70 G HA2 0.549 4.509 3.960 -0.000 0.000 0.285 70 G HA3 0.549 4.509 3.960 -0.000 0.000 0.285 70 G C -0.429 174.471 174.900 -0.001 0.000 1.297 70 G CA 0.525 45.632 45.100 0.012 0.000 0.875 70 G HN 1.880 nan 8.290 nan 0.000 0.506 71 V N 1.503 121.414 119.914 -0.005 0.000 2.644 71 V HA 0.039 4.159 4.120 -0.000 0.000 0.305 71 V C 1.987 178.060 176.094 -0.035 0.000 1.053 71 V CA 0.822 63.112 62.300 -0.016 0.000 1.186 71 V CB 0.425 32.242 31.823 -0.011 0.000 0.895 71 V HN 0.597 nan 8.190 nan 0.000 0.490 72 I N 3.754 124.290 120.570 -0.056 0.000 2.202 72 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 72 I C 2.584 178.652 176.117 -0.081 0.000 1.091 72 I CA 1.863 63.102 61.300 -0.101 0.000 1.368 72 I CB -0.505 37.425 38.000 -0.117 0.000 1.058 72 I HN 0.941 nan 8.210 nan 0.000 0.410 73 T N -2.162 112.364 114.554 -0.047 0.000 2.867 73 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 73 T C 1.980 176.676 174.700 -0.006 0.000 1.057 73 T CA 1.444 63.529 62.100 -0.024 0.000 1.136 73 T CB -0.410 68.447 68.868 -0.019 0.000 0.874 73 T HN 0.189 nan 8.240 nan 0.000 0.466 74 S N 1.693 117.389 115.700 -0.006 0.000 2.343 74 S HA 0.050 4.520 4.470 -0.000 0.000 0.219 74 S C 2.484 177.101 174.600 0.029 0.000 1.033 74 S CA 1.205 59.411 58.200 0.009 0.000 1.014 74 S CB -1.228 61.975 63.200 0.006 0.000 0.915 74 S HN 0.755 nan 8.310 nan 0.000 0.435 75 G N 1.468 110.279 108.800 0.018 0.000 2.450 75 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.220 75 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.220 75 G C 1.302 176.273 174.900 0.119 0.000 1.130 75 G CA 0.533 45.665 45.100 0.053 0.000 0.760 75 G HN 0.419 nan 8.290 nan 0.000 0.557 76 L N 1.454 122.724 121.223 0.079 0.000 2.201 76 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 76 L C 3.257 180.234 176.870 0.177 0.000 1.105 76 L CA 1.340 56.294 54.840 0.188 0.000 0.775 76 L CB -0.301 41.819 42.059 0.102 0.000 0.913 76 L HN 0.466 nan 8.230 nan 0.000 0.440 77 S N -0.109 115.647 115.700 0.092 0.000 2.406 77 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 77 S C 1.859 176.504 174.600 0.075 0.000 1.020 77 S CA 0.652 58.883 58.200 0.051 0.000 0.965 77 S CB -0.419 62.797 63.200 0.026 0.000 0.798 77 S HN 0.372 nan 8.310 nan 0.000 0.488 78 I N 0.292 120.934 120.570 0.120 0.000 2.286 78 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 78 I C 2.586 178.817 176.117 0.189 0.000 1.104 78 I CA 1.562 62.944 61.300 0.136 0.000 1.397 78 I CB -0.540 37.543 38.000 0.137 0.000 1.072 78 I HN 0.331 nan 8.210 nan 0.000 0.417 79 Y N 2.239 122.608 120.300 0.115 0.000 2.114 79 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 79 Y C 2.117 178.074 175.900 0.094 0.000 1.143 79 Y CA 1.672 59.847 58.100 0.125 0.000 1.135 79 Y CB -0.727 37.874 38.460 0.236 0.000 0.980 79 Y HN 0.136 nan 8.280 nan 0.000 0.499 80 D N -0.410 119.851 120.400 -0.233 0.000 2.149 80 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 80 D C 2.135 178.362 176.300 -0.122 0.000 0.990 80 D CA 2.058 55.849 54.000 -0.348 0.000 0.839 80 D CB -0.434 40.232 40.800 -0.224 0.000 0.948 80 D HN 0.442 nan 8.370 nan 0.000 0.460 81 T N 0.353 114.901 114.554 -0.009 0.000 2.821 81 T HA -0.091 4.258 4.350 -0.000 0.000 0.267 81 T C 2.060 176.833 174.700 0.123 0.000 1.046 81 T CA 0.781 62.943 62.100 0.103 0.000 1.139 81 T CB -0.110 68.820 68.868 0.103 0.000 0.871 81 T HN 0.169 nan 8.240 nan 0.000 0.454 82 M N 1.263 120.910 119.600 0.079 0.000 2.213 82 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 82 M C 1.582 177.914 176.300 0.053 0.000 1.062 82 M CA 1.177 56.525 55.300 0.079 0.000 1.105 82 M CB -0.222 32.444 32.600 0.109 0.000 1.385 82 M HN 0.114 nan 8.290 nan 0.000 0.417 83 N N -0.935 117.771 118.700 0.009 0.000 2.280 83 N HA 0.016 4.756 4.740 -0.000 0.000 0.192 83 N C 1.157 176.717 175.510 0.083 0.000 1.109 83 N CA 0.488 53.540 53.050 0.003 0.000 0.855 83 N CB 0.114 38.547 38.487 -0.089 0.000 0.974 83 N HN 0.239 nan 8.380 nan 0.000 0.482 84 F N 2.447 122.355 119.950 -0.070 0.000 2.270 84 F HA 0.233 4.760 4.527 -0.000 0.000 0.295 84 F C 0.941 176.724 175.800 -0.028 0.000 1.087 84 F CA -0.188 57.782 58.000 -0.050 0.000 1.365 84 F CB -0.059 38.914 39.000 -0.045 0.000 1.056 84 F HN -0.177 nan 8.300 nan 0.000 0.506 85 I N -1.112 119.438 120.570 -0.033 0.000 2.662 85 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 85 I C 1.323 177.384 176.117 -0.093 0.000 1.046 85 I CA -0.667 60.553 61.300 -0.134 0.000 1.361 85 I CB 1.002 38.977 38.000 -0.042 0.000 1.429 85 I HN -0.049 nan 8.210 nan 0.000 0.558 86 R N 1.933 122.368 120.500 -0.108 0.000 2.090 86 R HA 0.126 4.466 4.340 -0.000 0.000 0.228 86 R C -1.497 174.780 176.300 -0.039 0.000 1.110 86 R CA 0.214 56.271 56.100 -0.072 0.000 0.973 86 R CB -1.504 28.749 30.300 -0.079 0.000 0.869 86 R HN 0.616 nan 8.270 nan 0.000 0.440 87 P HA 0.002 nan 4.420 nan 0.000 0.269 87 P C -0.870 176.433 177.300 0.004 0.000 1.209 87 P CA 0.253 63.346 63.100 -0.012 0.000 0.776 87 P CB 0.459 32.153 31.700 -0.010 0.000 0.876 88 D N 1.269 121.676 120.400 0.012 0.000 2.383 88 D HA 0.127 4.767 4.640 -0.000 0.000 0.252 88 D C -0.137 176.184 176.300 0.034 0.000 1.166 88 D CA 0.161 54.173 54.000 0.021 0.000 0.879 88 D CB 0.542 41.355 40.800 0.023 0.000 1.164 88 D HN 0.001 nan 8.370 nan 0.000 0.462 89 V N 2.598 122.534 119.914 0.037 0.000 2.318 89 V HA 0.164 4.284 4.120 -0.000 0.000 0.271 89 V C 0.538 176.657 176.094 0.041 0.000 1.030 89 V CA -0.590 61.740 62.300 0.049 0.000 0.844 89 V CB 1.219 33.077 31.823 0.058 0.000 1.015 89 V HN 0.457 nan 8.190 nan 0.000 0.460 90 S N 4.479 120.211 115.700 0.054 0.000 2.499 90 S HA 0.568 5.038 4.470 -0.000 0.000 0.279 90 S C 0.247 174.863 174.600 0.027 0.000 1.219 90 S CA -0.418 57.819 58.200 0.062 0.000 1.062 90 S CB 0.890 64.184 63.200 0.155 0.000 0.978 90 S HN 0.926 nan 8.310 nan 0.000 0.489 91 T N 2.565 117.119 114.554 -0.001 0.000 2.859 91 T HA 0.726 5.076 4.350 -0.000 0.000 0.281 91 T C -0.605 174.078 174.700 -0.030 0.000 1.005 91 T CA -0.725 61.356 62.100 -0.032 0.000 1.025 91 T CB 0.689 69.539 68.868 -0.029 0.000 0.977 91 T HN 0.404 nan 8.240 nan 0.000 0.458 92 I N 2.165 122.653 120.570 -0.137 0.000 2.468 92 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 92 I C 0.003 176.093 176.117 -0.046 0.000 1.039 92 I CA -0.703 60.513 61.300 -0.140 0.000 1.074 92 I CB 1.627 39.293 38.000 -0.556 0.000 1.228 92 I HN 0.916 nan 8.210 nan 0.000 0.436 93 C N 8.723 128.039 119.300 0.028 0.000 2.394 93 C HA 0.778 5.238 4.460 -0.000 0.000 0.362 93 C C 0.193 175.238 174.990 0.093 0.000 1.268 93 C CA -0.492 58.560 59.018 0.057 0.000 1.828 93 C CB -1.352 26.413 27.740 0.042 0.000 2.442 93 C HN 0.723 nan 8.230 nan 0.000 0.549 94 I N 5.120 125.762 120.570 0.120 0.000 2.545 94 I HA 0.778 4.948 4.170 -0.000 0.000 0.292 94 I C 0.598 176.778 176.117 0.104 0.000 1.040 94 I CA 0.215 61.595 61.300 0.133 0.000 1.068 94 I CB 1.698 39.810 38.000 0.186 0.000 1.251 94 I HN 0.942 nan 8.210 nan 0.000 0.424 95 G N 5.150 114.006 108.800 0.094 0.000 5.306 95 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.318 95 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.318 95 G C -0.025 174.918 174.900 0.072 0.000 1.413 95 G CA 0.815 45.962 45.100 0.078 0.000 0.981 95 G HN 1.289 nan 8.290 nan 0.000 0.788 96 Q N -0.992 118.848 119.800 0.065 0.000 2.575 96 Q HA 0.693 5.033 4.340 -0.000 0.000 0.290 96 Q C -1.177 174.847 176.000 0.040 0.000 0.963 96 Q CA -0.303 55.533 55.803 0.055 0.000 0.783 96 Q CB 1.618 30.392 28.738 0.061 0.000 1.467 96 Q HN 2.040 nan 8.270 nan 0.000 0.402 97 A N 0.907 123.738 122.820 0.018 0.000 2.745 97 A HA 0.776 5.096 4.320 -0.000 0.000 0.301 97 A C -0.967 176.593 177.584 -0.039 0.000 1.188 97 A CA 0.016 52.055 52.037 0.004 0.000 0.746 97 A CB 0.741 19.747 19.000 0.010 0.000 1.207 97 A HN 0.872 nan 8.150 nan 0.000 0.432 98 A N 1.538 124.322 122.820 -0.060 0.000 2.312 98 A HA 0.891 5.211 4.320 -0.000 0.000 0.326 98 A C 1.124 178.603 177.584 -0.174 0.000 1.172 98 A CA 0.454 52.398 52.037 -0.154 0.000 0.821 98 A CB 0.480 19.386 19.000 -0.156 0.000 1.166 98 A HN 2.729 nan 8.150 nan 0.000 0.493 99 A N 1.477 124.124 122.820 -0.289 0.000 5.195 99 A HA -0.359 3.961 4.320 -0.000 0.000 0.339 99 A C 1.705 179.260 177.584 -0.049 0.000 1.740 99 A CA 2.755 54.637 52.037 -0.258 0.000 0.704 99 A CB -1.768 17.005 19.000 -0.379 0.000 1.441 99 A HN 1.800 nan 8.150 nan 0.000 0.397 100 M N 0.553 120.138 119.600 -0.025 0.000 2.202 100 M HA 0.008 4.488 4.480 -0.000 0.000 0.262 100 M C 1.956 178.304 176.300 0.081 0.000 1.063 100 M CA 2.665 57.975 55.300 0.016 0.000 1.097 100 M CB -1.162 31.424 32.600 -0.023 0.000 1.382 100 M HN 0.949 nan 8.290 nan 0.000 0.413 101 G N -1.175 107.644 108.800 0.032 0.000 2.402 101 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 101 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 101 G C 1.540 176.467 174.900 0.045 0.000 1.162 101 G CA 0.874 45.998 45.100 0.039 0.000 0.777 101 G HN 0.624 nan 8.290 nan 0.000 0.539 102 A N 0.207 123.041 122.820 0.023 0.000 1.930 102 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 102 A C 2.116 179.731 177.584 0.053 0.000 1.175 102 A CA 1.369 53.416 52.037 0.017 0.000 0.627 102 A CB -0.495 18.493 19.000 -0.020 0.000 0.815 102 A HN 0.361 nan 8.150 nan 0.000 0.443 103 F N 0.712 120.622 119.950 -0.066 0.000 2.046 103 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 103 F C 1.997 177.738 175.800 -0.099 0.000 1.123 103 F CA 1.981 59.925 58.000 -0.092 0.000 1.199 103 F CB -0.331 38.609 39.000 -0.101 0.000 0.972 103 F HN 0.146 nan 8.300 nan 0.000 0.474 104 L N -0.332 120.984 121.223 0.155 0.000 2.042 104 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 104 L C 2.484 179.340 176.870 -0.024 0.000 1.076 104 L CA 1.255 56.137 54.840 0.071 0.000 0.749 104 L CB -0.942 41.198 42.059 0.135 0.000 0.893 104 L HN 0.324 nan 8.230 nan 0.000 0.432 105 L N 0.234 121.448 121.223 -0.015 0.000 2.013 105 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 105 L C 2.769 179.587 176.870 -0.087 0.000 1.073 105 L CA 2.377 57.196 54.840 -0.035 0.000 0.753 105 L CB -0.674 41.373 42.059 -0.019 0.000 0.890 105 L HN 0.382 nan 8.230 nan 0.000 0.432 106 S N -2.423 113.197 115.700 -0.134 0.000 2.481 106 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 106 S C 1.818 176.285 174.600 -0.220 0.000 0.996 106 S CA 0.843 58.939 58.200 -0.174 0.000 0.942 106 S CB -1.460 61.624 63.200 -0.193 0.000 0.768 106 S HN 0.556 nan 8.310 nan 0.000 0.520 107 C N 2.199 121.348 119.300 -0.252 0.000 2.576 107 C HA 0.414 4.874 4.460 -0.000 0.000 0.267 107 C C 1.751 176.715 174.990 -0.043 0.000 1.364 107 C CA -0.814 58.094 59.018 -0.183 0.000 1.723 107 C CB -1.930 25.694 27.740 -0.194 0.000 1.778 107 C HN 0.718 nan 8.230 nan 0.000 0.572 108 G N 0.719 109.480 108.800 -0.065 0.000 2.554 108 G HA2 0.421 4.381 3.960 -0.000 0.000 0.238 108 G HA3 0.421 4.381 3.960 -0.000 0.000 0.238 108 G C 0.279 175.147 174.900 -0.054 0.000 1.259 108 G CA 0.203 45.275 45.100 -0.046 0.000 0.843 108 G HN 0.655 nan 8.290 nan 0.000 0.582 109 A N 1.379 124.180 122.820 -0.033 0.000 2.565 109 A HA 0.232 4.552 4.320 -0.000 0.000 0.237 109 A C 1.009 178.549 177.584 -0.072 0.000 1.053 109 A CA 0.156 52.173 52.037 -0.033 0.000 0.755 109 A CB 0.080 19.074 19.000 -0.011 0.000 0.980 109 A HN 0.797 nan 8.150 nan 0.000 0.506 110 K N 1.517 121.880 120.400 -0.062 0.000 2.530 110 K HA 0.197 4.517 4.320 -0.000 0.000 0.280 110 K C 1.318 177.861 176.600 -0.096 0.000 1.004 110 K CA 1.273 57.512 56.287 -0.081 0.000 1.071 110 K CB -0.223 32.244 32.500 -0.055 0.000 0.876 110 K HN 1.712 nan 8.250 nan 0.000 0.487 111 G N 3.645 112.359 108.800 -0.142 0.000 2.205 111 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 111 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 111 G C 0.401 175.141 174.900 -0.267 0.000 0.980 111 G CA 0.673 45.681 45.100 -0.153 0.000 0.632 111 G HN 0.695 nan 8.290 nan 0.000 0.533 112 K N -0.143 120.054 120.400 -0.337 0.000 2.506 112 K HA 0.224 4.544 4.320 -0.000 0.000 0.204 112 K C 0.619 176.728 176.600 -0.819 0.000 1.045 112 K CA -0.421 55.574 56.287 -0.486 0.000 1.074 112 K CB 0.703 33.195 32.500 -0.013 0.000 0.842 112 K HN 0.242 nan 8.250 nan 0.000 0.514 113 R N 0.968 120.998 120.500 -0.782 0.000 2.196 113 R HA 0.313 4.653 4.340 -0.000 0.000 0.340 113 R C -0.709 175.175 176.300 -0.692 0.000 1.043 113 R CA -0.096 55.693 56.100 -0.519 0.000 0.883 113 R CB 0.315 30.443 30.300 -0.286 0.000 1.078 113 R HN -0.075 nan 8.270 nan 0.000 0.462 114 F N -0.160 119.749 119.950 -0.067 0.000 2.631 114 F HA 0.622 5.149 4.527 -0.000 0.000 0.350 114 F C 0.581 176.349 175.800 -0.054 0.000 1.080 114 F CA -0.980 56.985 58.000 -0.059 0.000 1.026 114 F CB 1.814 40.772 39.000 -0.070 0.000 1.347 114 F HN 0.290 nan 8.300 nan 0.000 0.501 115 S N 0.133 115.953 115.700 0.200 0.000 2.543 115 S HA 0.571 5.041 4.470 -0.000 0.000 0.274 115 S C -1.402 173.253 174.600 0.090 0.000 1.149 115 S CA -0.755 57.508 58.200 0.103 0.000 0.866 115 S CB 0.723 63.959 63.200 0.059 0.000 1.111 115 S HN 0.592 nan 8.310 nan 0.000 0.457 116 L N 4.529 125.800 121.223 0.080 0.000 2.466 116 L HA 0.391 4.731 4.340 -0.000 0.000 0.257 116 L C -0.926 175.960 176.870 0.026 0.000 1.189 116 L CA -1.966 52.916 54.840 0.071 0.000 0.813 116 L CB 0.630 42.751 42.059 0.104 0.000 1.118 116 L HN 0.614 nan 8.230 nan 0.000 0.471 117 P HA -0.188 nan 4.420 nan 0.000 0.217 117 P C 0.529 177.614 177.300 -0.358 0.000 1.148 117 P CA 1.722 64.701 63.100 -0.203 0.000 0.828 117 P CB 0.047 31.582 31.700 -0.276 0.000 0.783 118 H N -1.571 117.517 119.070 0.030 0.000 2.487 118 H HA 0.310 4.866 4.556 -0.000 0.000 0.290 118 H C 0.458 175.803 175.328 0.027 0.000 1.081 118 H CA -0.278 55.784 56.048 0.024 0.000 1.116 118 H CB -0.068 29.706 29.762 0.020 0.000 1.560 118 H HN 0.024 nan 8.280 nan 0.000 0.548 119 S N 1.451 117.206 115.700 0.093 0.000 2.592 119 S HA 0.299 4.769 4.470 -0.000 0.000 0.271 119 S C 0.512 175.147 174.600 0.057 0.000 1.326 119 S CA -0.814 57.433 58.200 0.079 0.000 1.024 119 S CB 0.894 64.134 63.200 0.066 0.000 0.921 119 S HN 0.589 nan 8.310 nan 0.000 0.527 120 R N 0.417 120.954 120.500 0.061 0.000 2.562 120 R HA 0.726 5.066 4.340 -0.000 0.000 0.298 120 R C -1.689 174.631 176.300 0.034 0.000 0.961 120 R CA -0.662 55.473 56.100 0.060 0.000 0.881 120 R CB 0.551 30.915 30.300 0.106 0.000 1.159 120 R HN 0.386 nan 8.270 nan 0.000 0.450 121 I N 3.560 124.128 120.570 -0.003 0.000 2.433 121 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 121 I C -0.386 175.647 176.117 -0.139 0.000 1.001 121 I CA -0.691 60.578 61.300 -0.053 0.000 1.119 121 I CB 2.009 39.984 38.000 -0.041 0.000 1.289 121 I HN 0.660 nan 8.210 nan 0.000 0.438 122 M N 8.009 127.476 119.600 -0.221 0.000 2.446 122 M HA 0.646 5.126 4.480 -0.000 0.000 0.294 122 M C -1.818 174.302 176.300 -0.300 0.000 1.158 122 M CA -0.643 54.411 55.300 -0.411 0.000 0.899 122 M CB 2.316 34.391 32.600 -0.875 0.000 1.687 122 M HN 0.593 nan 8.290 nan 0.000 0.455 123 I N 1.802 122.249 120.570 -0.204 0.000 2.730 123 I HA 0.772 4.942 4.170 -0.000 0.000 0.298 123 I C -1.280 174.824 176.117 -0.021 0.000 1.089 123 I CA -0.550 60.688 61.300 -0.104 0.000 1.041 123 I CB 2.567 40.579 38.000 0.021 0.000 1.235 123 I HN 0.927 nan 8.210 nan 0.000 0.423 124 H N 2.138 121.190 119.070 -0.029 0.000 2.987 124 H HA 0.341 4.897 4.556 -0.000 0.000 0.316 124 H C -1.721 173.591 175.328 -0.027 0.000 1.380 124 H CA -1.224 54.808 56.048 -0.027 0.000 1.160 124 H CB 1.230 30.971 29.762 -0.034 0.000 1.865 124 H HN 0.816 nan 8.280 nan 0.000 0.521 125 Q N 0.461 120.300 119.800 0.066 0.000 2.535 125 Q HA 0.381 4.721 4.340 -0.000 0.000 0.228 125 Q C -2.500 173.433 176.000 -0.111 0.000 1.062 125 Q CA -1.643 54.147 55.803 -0.022 0.000 0.967 125 Q CB -0.071 28.635 28.738 -0.054 0.000 1.273 125 Q HN 0.342 nan 8.270 nan 0.000 0.554 126 P HA 0.178 nan 4.420 nan 0.000 0.274 126 P C -1.148 176.069 177.300 -0.137 0.000 1.246 126 P CA -0.232 62.813 63.100 -0.093 0.000 0.795 126 P CB 0.527 32.187 31.700 -0.067 0.000 1.006 127 L N 0.299 121.453 121.223 -0.114 0.000 2.333 127 L HA 0.928 5.267 4.340 -0.000 0.000 0.263 127 L C 0.711 177.545 176.870 -0.059 0.000 1.014 127 L CA -0.137 54.642 54.840 -0.101 0.000 0.820 127 L CB 2.119 44.113 42.059 -0.108 0.000 1.352 127 L HN 0.601 nan 8.230 nan 0.000 0.421 128 G N -0.786 107.986 108.800 -0.047 0.000 2.427 128 G HA2 0.634 4.594 3.960 -0.000 0.000 0.306 128 G HA3 0.634 4.594 3.960 -0.000 0.000 0.306 128 G C -1.656 173.228 174.900 -0.027 0.000 1.280 128 G CA -0.000 45.080 45.100 -0.033 0.000 0.837 128 G HN 0.862 nan 8.290 nan 0.000 0.482 129 G N -1.705 107.082 108.800 -0.021 0.000 2.690 129 G HA2 0.938 4.898 3.960 -0.000 0.000 0.291 129 G HA3 0.938 4.898 3.960 -0.000 0.000 0.291 129 G C -1.131 173.759 174.900 -0.016 0.000 1.403 129 G CA 0.340 45.430 45.100 -0.017 0.000 0.864 129 G HN 1.933 nan 8.290 nan 0.000 0.480 130 A N 0.328 123.140 122.820 -0.013 0.000 2.488 130 A HA 0.825 5.145 4.320 -0.000 0.000 0.295 130 A C -0.817 176.761 177.584 -0.010 0.000 1.045 130 A CA -0.519 51.511 52.037 -0.012 0.000 0.703 130 A CB 1.707 20.699 19.000 -0.013 0.000 1.271 130 A HN 0.645 nan 8.150 nan 0.000 0.400 131 Q N 0.272 120.067 119.800 -0.009 0.000 2.456 131 Q HA 0.755 5.095 4.340 -0.000 0.000 0.283 131 Q C 0.105 176.101 176.000 -0.007 0.000 1.084 131 Q CA -0.292 55.507 55.803 -0.007 0.000 0.801 131 Q CB 2.684 31.418 28.738 -0.006 0.000 1.434 131 Q HN 2.289 nan 8.270 nan 0.000 0.419 132 G N 0.529 109.325 108.800 -0.006 0.000 2.396 132 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.254 132 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.254 132 G C -1.101 173.795 174.900 -0.005 0.000 1.248 132 G CA -0.972 44.125 45.100 -0.005 0.000 1.033 132 G HN 0.500 nan 8.290 nan 0.000 0.502 133 Q N -0.083 119.714 119.800 -0.005 0.000 2.474 133 Q HA 0.438 4.778 4.340 -0.000 0.000 0.256 133 Q C 1.908 177.905 176.000 -0.005 0.000 1.048 133 Q CA 0.258 56.058 55.803 -0.005 0.000 0.922 133 Q CB 0.732 29.468 28.738 -0.004 0.000 1.288 133 Q HN 1.328 nan 8.270 nan 0.000 0.484 134 A N 1.545 124.362 122.820 -0.005 0.000 1.917 134 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 134 A C 2.170 179.751 177.584 -0.006 0.000 1.182 134 A CA 2.198 54.232 52.037 -0.005 0.000 0.633 134 A CB -0.615 18.382 19.000 -0.005 0.000 0.819 134 A HN 0.717 nan 8.150 nan 0.000 0.448 135 S N 0.060 115.757 115.700 -0.005 0.000 2.370 135 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 135 S C 1.599 176.195 174.600 -0.006 0.000 1.033 135 S CA 1.455 59.651 58.200 -0.005 0.000 1.011 135 S CB -0.421 62.776 63.200 -0.005 0.000 0.852 135 S HN 0.644 nan 8.310 nan 0.000 0.457 136 D N 1.260 121.657 120.400 -0.006 0.000 2.123 136 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 136 D C 1.880 178.175 176.300 -0.008 0.000 0.976 136 D CA 0.764 54.760 54.000 -0.007 0.000 0.831 136 D CB -0.334 40.462 40.800 -0.006 0.000 0.974 136 D HN 0.367 nan 8.370 nan 0.000 0.469 137 I N 1.176 121.742 120.570 -0.008 0.000 2.286 137 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 137 I C 2.536 178.647 176.117 -0.010 0.000 1.115 137 I CA 1.060 62.355 61.300 -0.009 0.000 1.392 137 I CB -0.201 37.794 38.000 -0.008 0.000 1.065 137 I HN 0.011 nan 8.210 nan 0.000 0.418 138 E N 1.656 121.851 120.200 -0.009 0.000 2.072 138 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 138 E C 2.362 178.957 176.600 -0.009 0.000 0.985 138 E CA 1.241 57.636 56.400 -0.009 0.000 0.801 138 E CB -0.003 29.692 29.700 -0.007 0.000 0.750 138 E HN 0.446 nan 8.360 nan 0.000 0.452 139 I N 0.931 121.495 120.570 -0.009 0.000 2.179 139 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 139 I C 2.437 178.547 176.117 -0.011 0.000 1.088 139 I CA 1.085 62.380 61.300 -0.009 0.000 1.357 139 I CB -0.192 37.803 38.000 -0.008 0.000 1.051 139 I HN 0.241 nan 8.210 nan 0.000 0.409 140 I N -0.294 120.269 120.570 -0.011 0.000 2.286 140 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 140 I C 2.760 178.868 176.117 -0.016 0.000 1.115 140 I CA 1.277 62.569 61.300 -0.013 0.000 1.392 140 I CB -0.354 37.638 38.000 -0.013 0.000 1.065 140 I HN 0.223 nan 8.210 nan 0.000 0.418 141 S N 1.183 116.874 115.700 -0.015 0.000 2.368 141 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 141 S C 1.857 176.447 174.600 -0.016 0.000 1.030 141 S CA 1.715 59.905 58.200 -0.016 0.000 0.999 141 S CB -0.252 62.940 63.200 -0.014 0.000 0.844 141 S HN 0.408 nan 8.310 nan 0.000 0.459 142 N N 1.230 119.922 118.700 -0.014 0.000 2.188 142 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 142 N C 1.719 177.221 175.510 -0.014 0.000 1.018 142 N CA 1.356 54.399 53.050 -0.012 0.000 0.858 142 N CB -0.635 37.846 38.487 -0.010 0.000 0.989 142 N HN 0.569 nan 8.380 nan 0.000 0.426 143 E N 1.120 121.312 120.200 -0.014 0.000 2.150 143 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 143 E C 1.811 178.399 176.600 -0.021 0.000 0.985 143 E CA 0.807 57.197 56.400 -0.016 0.000 0.814 143 E CB -0.251 29.440 29.700 -0.016 0.000 0.752 143 E HN 0.368 nan 8.360 nan 0.000 0.466 144 I N 0.033 120.589 120.570 -0.023 0.000 2.500 144 I HA -0.164 4.006 4.170 -0.000 0.000 0.252 144 I C 2.034 178.134 176.117 -0.029 0.000 1.142 144 I CA 0.536 61.818 61.300 -0.029 0.000 1.451 144 I CB -0.119 37.862 38.000 -0.031 0.000 1.093 144 I HN 0.158 nan 8.210 nan 0.000 0.430 145 L N 0.276 121.485 121.223 -0.023 0.000 2.156 145 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 145 L C 2.734 179.594 176.870 -0.018 0.000 1.095 145 L CA 0.924 55.752 54.840 -0.021 0.000 0.770 145 L CB -0.516 41.533 42.059 -0.017 0.000 0.914 145 L HN 0.217 nan 8.230 nan 0.000 0.439 146 R N 0.867 121.357 120.500 -0.016 0.000 2.070 146 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 146 R C 2.324 178.615 176.300 -0.016 0.000 1.137 146 R CA 1.521 57.614 56.100 -0.012 0.000 0.945 146 R CB -0.276 30.018 30.300 -0.010 0.000 0.845 146 R HN 0.277 nan 8.270 nan 0.000 0.430 147 L N 0.929 122.137 121.223 -0.027 0.000 2.131 147 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 147 L C 2.740 179.580 176.870 -0.049 0.000 1.092 147 L CA 1.526 56.341 54.840 -0.043 0.000 0.759 147 L CB -0.424 41.601 42.059 -0.056 0.000 0.903 147 L HN 0.307 nan 8.230 nan 0.000 0.435 148 K N 0.375 120.753 120.400 -0.037 0.000 2.057 148 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 148 K C 2.060 178.652 176.600 -0.013 0.000 1.050 148 K CA 1.398 57.666 56.287 -0.030 0.000 0.935 148 K CB -0.270 32.214 32.500 -0.027 0.000 0.715 148 K HN 0.279 nan 8.250 nan 0.000 0.439 149 G N 1.504 110.300 108.800 -0.008 0.000 2.408 149 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 149 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 149 G C 1.389 176.300 174.900 0.018 0.000 1.150 149 G CA 0.642 45.745 45.100 0.004 0.000 0.776 149 G HN 0.285 nan 8.290 nan 0.000 0.542 150 L N 0.462 121.694 121.223 0.016 0.000 1.994 150 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 150 L C 2.854 179.767 176.870 0.072 0.000 1.071 150 L CA 1.778 56.642 54.840 0.040 0.000 0.745 150 L CB -0.460 41.615 42.059 0.027 0.000 0.892 150 L HN 0.213 nan 8.230 nan 0.000 0.431 151 M N -0.751 118.866 119.600 0.028 0.000 2.159 151 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 151 M C 1.929 178.328 176.300 0.164 0.000 1.063 151 M CA 1.519 56.877 55.300 0.097 0.000 1.110 151 M CB -0.483 32.045 32.600 -0.120 0.000 1.374 151 M HN 0.342 nan 8.290 nan 0.000 0.411 152 N N 0.304 119.050 118.700 0.077 0.000 2.084 152 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 152 N C 1.890 177.431 175.510 0.053 0.000 1.030 152 N CA 1.993 55.079 53.050 0.060 0.000 0.849 152 N CB -0.420 38.083 38.487 0.027 0.000 1.012 152 N HN 0.392 nan 8.380 nan 0.000 0.423 153 S N 0.240 115.970 115.700 0.049 0.000 2.368 153 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 153 S C 2.065 176.685 174.600 0.033 0.000 1.029 153 S CA 0.642 58.862 58.200 0.034 0.000 0.988 153 S CB -0.611 62.610 63.200 0.035 0.000 0.838 153 S HN 0.268 nan 8.310 nan 0.000 0.462 154 I N 0.637 121.248 120.570 0.067 0.000 2.493 154 I HA -0.071 4.099 4.170 -0.000 0.000 0.254 154 I C 2.272 178.339 176.117 -0.084 0.000 1.160 154 I CA 0.641 61.949 61.300 0.013 0.000 1.445 154 I CB -0.288 37.749 38.000 0.062 0.000 1.086 154 I HN 0.266 nan 8.210 nan 0.000 0.433 155 L N 0.719 121.936 121.223 -0.009 0.000 2.156 155 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 155 L C 2.547 179.391 176.870 -0.043 0.000 1.095 155 L CA 1.779 56.599 54.840 -0.035 0.000 0.770 155 L CB -0.901 41.206 42.059 0.080 0.000 0.914 155 L HN 0.159 nan 8.230 nan 0.000 0.439 156 A N -1.367 121.434 122.820 -0.031 0.000 1.854 156 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 156 A C 2.141 179.683 177.584 -0.070 0.000 1.192 156 A CA 1.339 53.342 52.037 -0.056 0.000 0.611 156 A CB -0.453 18.522 19.000 -0.041 0.000 0.832 156 A HN 0.506 nan 8.150 nan 0.000 0.442 157 Q N -0.108 119.659 119.800 -0.054 0.000 2.077 157 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 157 Q C 1.730 177.685 176.000 -0.075 0.000 0.989 157 Q CA 1.664 57.436 55.803 -0.053 0.000 0.853 157 Q CB -0.288 28.432 28.738 -0.030 0.000 0.907 157 Q HN 0.617 nan 8.270 nan 0.000 0.418 158 N N -0.303 118.334 118.700 -0.106 0.000 2.309 158 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 158 N C 1.709 177.154 175.510 -0.109 0.000 1.018 158 N CA 1.576 54.550 53.050 -0.126 0.000 0.876 158 N CB -0.030 38.336 38.487 -0.202 0.000 0.972 158 N HN 0.286 nan 8.380 nan 0.000 0.434 159 S N -2.212 113.423 115.700 -0.108 0.000 2.527 159 S HA 0.358 4.828 4.470 -0.000 0.000 0.227 159 S C 1.504 176.016 174.600 -0.148 0.000 1.059 159 S CA 0.738 58.863 58.200 -0.126 0.000 0.919 159 S CB 0.852 63.959 63.200 -0.156 0.000 0.805 159 S HN 0.331 nan 8.310 nan 0.000 0.500 160 G N 0.728 109.449 108.800 -0.133 0.000 2.238 160 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 160 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 160 G C -0.017 174.800 174.900 -0.139 0.000 0.996 160 G CA -0.093 44.935 45.100 -0.119 0.000 0.632 160 G HN 0.490 nan 8.290 nan 0.000 0.503 161 Q N 1.558 121.236 119.800 -0.204 0.000 2.432 161 Q HA 0.430 4.770 4.340 -0.000 0.000 0.264 161 Q C 1.031 176.958 176.000 -0.123 0.000 1.035 161 Q CA 0.759 56.435 55.803 -0.212 0.000 0.908 161 Q CB 0.945 29.480 28.738 -0.338 0.000 1.280 161 Q HN 0.894 nan 8.270 nan 0.000 0.455 162 S N 1.213 116.856 115.700 -0.094 0.000 2.576 162 S HA 0.079 4.549 4.470 -0.000 0.000 0.276 162 S C 1.197 175.768 174.600 -0.049 0.000 1.339 162 S CA -0.836 57.329 58.200 -0.060 0.000 1.039 162 S CB 0.695 63.867 63.200 -0.046 0.000 0.902 162 S HN 0.661 nan 8.310 nan 0.000 0.516 163 L N 1.045 122.248 121.223 -0.033 0.000 2.081 163 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 163 L C 1.995 178.852 176.870 -0.021 0.000 1.080 163 L CA 2.262 57.089 54.840 -0.022 0.000 0.754 163 L CB -1.529 40.523 42.059 -0.013 0.000 0.893 163 L HN 0.818 nan 8.230 nan 0.000 0.433 164 E N -0.262 119.924 120.200 -0.024 0.000 2.077 164 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 164 E C 2.049 178.631 176.600 -0.029 0.000 0.989 164 E CA 1.357 57.743 56.400 -0.023 0.000 0.800 164 E CB -0.297 29.391 29.700 -0.020 0.000 0.746 164 E HN 0.479 nan 8.360 nan 0.000 0.452 165 Q N 0.241 120.020 119.800 -0.035 0.000 2.167 165 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 165 Q C 1.801 177.779 176.000 -0.038 0.000 0.970 165 Q CA 1.090 56.870 55.803 -0.038 0.000 0.855 165 Q CB -0.038 28.672 28.738 -0.047 0.000 0.911 165 Q HN 0.226 nan 8.270 nan 0.000 0.438 166 I N 0.282 120.837 120.570 -0.025 0.000 2.252 166 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 166 I C 2.130 178.227 176.117 -0.034 0.000 1.102 166 I CA 1.291 62.591 61.300 -0.001 0.000 1.385 166 I CB -1.637 36.373 38.000 0.017 0.000 1.064 166 I HN 0.310 nan 8.210 nan 0.000 0.414 167 A N 1.061 123.863 122.820 -0.030 0.000 1.902 167 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 167 A C 2.345 179.899 177.584 -0.050 0.000 1.181 167 A CA 1.528 53.547 52.037 -0.030 0.000 0.623 167 A CB -0.456 18.532 19.000 -0.021 0.000 0.818 167 A HN 0.363 nan 8.150 nan 0.000 0.443 168 K N -0.451 119.912 120.400 -0.061 0.000 2.097 168 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 168 K C 1.217 177.736 176.600 -0.135 0.000 1.050 168 K CA 1.395 57.639 56.287 -0.072 0.000 0.938 168 K CB -0.188 32.278 32.500 -0.058 0.000 0.718 168 K HN 0.355 nan 8.250 nan 0.000 0.442 169 D N -0.043 120.213 120.400 -0.240 0.000 2.277 169 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 169 D C 1.601 177.673 176.300 -0.381 0.000 0.962 169 D CA 1.235 54.902 54.000 -0.554 0.000 0.865 169 D CB 0.024 40.254 40.800 -0.951 0.000 0.939 169 D HN 0.320 nan 8.370 nan 0.000 0.510 170 T N -2.466 111.991 114.554 -0.162 0.000 3.086 170 T HA 0.021 4.371 4.350 -0.000 0.000 0.250 170 T C 1.318 176.020 174.700 0.003 0.000 1.074 170 T CA -0.103 61.976 62.100 -0.035 0.000 0.988 170 T CB 0.454 69.327 68.868 0.009 0.000 0.988 170 T HN -0.213 nan 8.240 nan 0.000 0.530 171 D N 1.966 122.353 120.400 -0.021 0.000 2.133 171 D HA -0.080 4.560 4.640 -0.000 0.000 0.195 171 D C 1.020 177.328 176.300 0.012 0.000 0.997 171 D CA 1.254 55.249 54.000 -0.008 0.000 0.840 171 D CB 0.257 41.051 40.800 -0.009 0.000 0.947 171 D HN 0.472 nan 8.370 nan 0.000 0.452 172 R N -0.401 120.129 120.500 0.050 0.000 2.888 172 R HA 0.277 4.617 4.340 -0.000 0.000 0.264 172 R C -1.036 175.357 176.300 0.156 0.000 1.045 172 R CA -0.920 55.231 56.100 0.085 0.000 0.962 172 R CB 0.919 31.271 30.300 0.088 0.000 1.210 172 R HN -0.050 nan 8.270 nan 0.000 0.479 173 D N 1.494 122.010 120.400 0.193 0.000 2.520 173 D HA -0.082 4.558 4.640 -0.000 0.000 0.243 173 D C -0.823 175.599 176.300 0.205 0.000 1.160 173 D CA 1.028 55.136 54.000 0.181 0.000 0.877 173 D CB 0.136 41.081 40.800 0.242 0.000 1.150 173 D HN 0.171 nan 8.370 nan 0.000 0.494 174 F N 4.064 123.941 119.950 -0.122 0.000 2.311 174 F HA 0.239 4.766 4.527 -0.000 0.000 0.371 174 F C -1.061 174.619 175.800 -0.199 0.000 1.083 174 F CA -0.915 57.020 58.000 -0.108 0.000 1.113 174 F CB 0.061 38.973 39.000 -0.146 0.000 1.349 174 F HN 0.158 nan 8.300 nan 0.000 0.470 175 Y N 6.128 126.248 120.300 -0.299 0.000 2.310 175 Y HA 0.606 5.156 4.550 -0.000 0.000 0.326 175 Y C 0.408 176.049 175.900 -0.432 0.000 1.151 175 Y CA -0.497 57.435 58.100 -0.279 0.000 1.195 175 Y CB 1.334 39.697 38.460 -0.162 0.000 1.210 175 Y HN 0.542 nan 8.280 nan 0.000 0.483 176 M N 0.398 119.903 119.600 -0.159 0.000 2.520 176 M HA 0.614 5.094 4.480 -0.000 0.000 0.280 176 M C -0.965 175.290 176.300 -0.076 0.000 1.232 176 M CA -0.978 54.206 55.300 -0.192 0.000 0.892 176 M CB 2.053 34.467 32.600 -0.311 0.000 1.728 176 M HN 0.514 nan 8.290 nan 0.000 0.475 177 S N 1.430 117.094 115.700 -0.060 0.000 2.661 177 S HA 0.701 5.171 4.470 -0.000 0.000 0.265 177 S C 1.149 175.734 174.600 -0.024 0.000 1.225 177 S CA -0.080 58.103 58.200 -0.028 0.000 0.986 177 S CB 1.100 64.283 63.200 -0.028 0.000 1.008 177 S HN 1.008 nan 8.310 nan 0.000 0.565 178 A N 1.195 124.003 122.820 -0.019 0.000 1.865 178 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 178 A C 2.187 179.767 177.584 -0.007 0.000 1.191 178 A CA 1.829 53.859 52.037 -0.012 0.000 0.623 178 A CB -1.178 17.810 19.000 -0.020 0.000 0.826 178 A HN 0.898 nan 8.150 nan 0.000 0.444 179 K N -0.434 119.956 120.400 -0.017 0.000 2.020 179 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 179 K C 2.029 178.635 176.600 0.011 0.000 1.050 179 K CA 1.950 58.234 56.287 -0.005 0.000 0.929 179 K CB -0.286 32.206 32.500 -0.012 0.000 0.714 179 K HN 0.647 nan 8.250 nan 0.000 0.443 180 E N 0.363 120.563 120.200 0.001 0.000 2.085 180 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 180 E C 2.049 178.682 176.600 0.056 0.000 0.994 180 E CA 1.099 57.508 56.400 0.015 0.000 0.801 180 E CB -0.143 29.530 29.700 -0.044 0.000 0.743 180 E HN 0.366 nan 8.360 nan 0.000 0.453 181 A N 1.637 124.473 122.820 0.027 0.000 1.940 181 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 181 A C 2.067 179.707 177.584 0.094 0.000 1.176 181 A CA 1.785 53.859 52.037 0.060 0.000 0.631 181 A CB -0.417 18.595 19.000 0.019 0.000 0.814 181 A HN 0.108 nan 8.150 nan 0.000 0.446 182 K N -0.038 120.395 120.400 0.054 0.000 2.025 182 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 182 K C 1.827 178.458 176.600 0.053 0.000 1.049 182 K CA 1.530 57.839 56.287 0.035 0.000 0.933 182 K CB -0.238 32.272 32.500 0.017 0.000 0.714 182 K HN 0.622 nan 8.250 nan 0.000 0.438 183 E N -0.466 119.777 120.200 0.072 0.000 2.118 183 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 183 E C 1.863 178.531 176.600 0.113 0.000 0.992 183 E CA 1.249 57.695 56.400 0.077 0.000 0.804 183 E CB -0.246 29.505 29.700 0.085 0.000 0.741 183 E HN 0.377 nan 8.360 nan 0.000 0.458 184 Y N 0.275 120.590 120.300 0.025 0.000 2.439 184 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 184 Y C 1.620 177.526 175.900 0.010 0.000 1.130 184 Y CA 1.438 59.563 58.100 0.041 0.000 1.254 184 Y CB 0.366 38.879 38.460 0.087 0.000 1.000 184 Y HN 0.150 nan 8.280 nan 0.000 0.554 185 G N -0.891 107.944 108.800 0.057 0.000 2.179 185 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 185 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 185 G C 0.954 175.850 174.900 -0.005 0.000 0.990 185 G CA 0.343 45.427 45.100 -0.028 0.000 0.646 185 G HN 0.385 nan 8.290 nan 0.000 0.517 186 L N 0.378 121.647 121.223 0.076 0.000 2.156 186 L HA 0.305 4.645 4.340 -0.000 0.000 0.208 186 L C 1.742 178.592 176.870 -0.033 0.000 1.095 186 L CA 1.446 56.308 54.840 0.037 0.000 0.770 186 L CB -0.315 41.800 42.059 0.093 0.000 0.914 186 L HN 0.623 nan 8.230 nan 0.000 0.439 187 I N -5.647 114.902 120.570 -0.034 0.000 3.002 187 I HA 0.368 4.538 4.170 -0.000 0.000 0.310 187 I C -0.124 175.928 176.117 -0.109 0.000 1.087 187 I CA -0.831 60.415 61.300 -0.090 0.000 1.017 187 I CB 1.789 39.751 38.000 -0.063 0.000 1.226 187 I HN -0.215 nan 8.210 nan 0.000 0.443 188 D N 1.092 121.373 120.400 -0.199 0.000 2.259 188 D HA 0.103 4.743 4.640 -0.000 0.000 0.216 188 D C 0.165 176.399 176.300 -0.111 0.000 0.961 188 D CA 1.184 55.073 54.000 -0.184 0.000 0.878 188 D CB 0.635 41.259 40.800 -0.295 0.000 1.009 188 D HN 0.486 nan 8.370 nan 0.000 0.490 189 K N 0.377 120.716 120.400 -0.102 0.000 2.527 189 K HA 0.414 4.734 4.320 -0.000 0.000 0.260 189 K C -1.726 174.968 176.600 0.157 0.000 0.937 189 K CA -0.547 55.785 56.287 0.074 0.000 0.826 189 K CB 2.848 35.471 32.500 0.205 0.000 1.359 189 K HN -0.316 nan 8.250 nan 0.000 0.434 190 V N 5.128 125.110 119.914 0.113 0.000 2.347 190 V HA 0.319 4.439 4.120 -0.000 0.000 0.280 190 V C 0.360 176.504 176.094 0.084 0.000 1.021 190 V CA -0.850 61.504 62.300 0.090 0.000 0.847 190 V CB 0.912 32.754 31.823 0.031 0.000 0.990 190 V HN 0.713 nan 8.190 nan 0.000 0.444 191 L N 4.049 125.322 121.223 0.083 0.000 2.456 191 L HA 0.348 4.688 4.340 -0.000 0.000 0.246 191 L C 0.502 177.381 176.870 0.016 0.000 1.238 191 L CA 0.210 55.069 54.840 0.032 0.000 0.826 191 L CB 0.254 42.309 42.059 -0.007 0.000 1.150 191 L HN 0.650 nan 8.230 nan 0.000 0.514 192 Q N 0.000 119.805 119.800 0.008 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 192 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481