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_G 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 0.000 176.270 176.300 -0.049 0.000 2.045 20 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 20 D CB 0.000 40.821 40.800 0.035 0.000 0.688 21 I N 2.725 123.211 120.570 -0.141 0.000 2.716 21 I HA -0.029 4.141 4.170 0.000 0.000 0.259 21 I C 0.693 176.678 176.117 -0.220 0.000 1.172 21 I CA 0.467 61.635 61.300 -0.219 0.000 1.478 21 I CB 0.070 37.869 38.000 -0.335 0.000 1.104 21 I HN 0.489 nan 8.210 nan 0.000 0.439 22 Y N 0.484 120.771 120.300 -0.022 0.000 2.314 22 Y HA -0.118 4.432 4.550 0.000 0.000 0.293 22 Y C 2.814 178.704 175.900 -0.018 0.000 1.129 22 Y CA 1.202 59.290 58.100 -0.020 0.000 1.201 22 Y CB -0.725 37.724 38.460 -0.018 0.000 0.999 22 Y HN 0.119 nan 8.280 nan 0.000 0.541 23 S N -0.368 115.399 115.700 0.111 0.000 2.383 23 S HA -0.143 4.327 4.470 0.000 0.000 0.227 23 S C 2.164 176.787 174.600 0.038 0.000 1.026 23 S CA 0.741 58.969 58.200 0.047 0.000 0.981 23 S CB -0.145 63.064 63.200 0.014 0.000 0.818 23 S HN 0.266 nan 8.310 nan 0.000 0.472 24 R N 1.624 122.134 120.500 0.017 0.000 2.081 24 R HA 0.057 4.397 4.340 0.000 0.000 0.235 24 R C 2.036 178.350 176.300 0.024 0.000 1.131 24 R CA 1.232 57.338 56.100 0.010 0.000 0.960 24 R CB -0.968 29.319 30.300 -0.022 0.000 0.856 24 R HN 0.420 nan 8.270 nan 0.000 0.436 25 L N 0.557 121.793 121.223 0.021 0.000 2.141 25 L HA -0.182 4.158 4.340 0.000 0.000 0.209 25 L C 2.445 179.361 176.870 0.077 0.000 1.094 25 L CA 0.572 55.431 54.840 0.032 0.000 0.763 25 L CB -0.471 41.602 42.059 0.022 0.000 0.908 25 L HN 0.152 nan 8.230 nan 0.000 0.437 26 L N 0.325 121.608 121.223 0.100 0.000 2.191 26 L HA -0.190 4.150 4.340 0.000 0.000 0.212 26 L C 2.541 179.510 176.870 0.165 0.000 1.103 26 L CA 1.646 56.569 54.840 0.138 0.000 0.769 26 L CB -0.668 41.460 42.059 0.116 0.000 0.908 26 L HN 0.105 nan 8.230 nan 0.000 0.438 27 K N -0.173 120.304 120.400 0.128 0.000 2.147 27 K HA -0.165 4.155 4.320 0.000 0.000 0.205 27 K C 0.676 177.333 176.600 0.094 0.000 1.049 27 K CA 1.562 57.924 56.287 0.125 0.000 0.936 27 K CB -0.201 32.351 32.500 0.086 0.000 0.722 27 K HN 0.365 nan 8.250 nan 0.000 0.446 28 D N 0.535 120.982 120.400 0.079 0.000 2.336 28 D HA 0.098 4.738 4.640 0.000 0.000 0.228 28 D C -0.251 176.100 176.300 0.085 0.000 1.120 28 D CA 0.071 54.111 54.000 0.066 0.000 0.839 28 D CB 0.102 40.931 40.800 0.048 0.000 0.932 28 D HN 0.152 nan 8.370 nan 0.000 0.509 29 R N -0.364 120.200 120.500 0.106 0.000 3.651 29 R HA -0.175 4.165 4.340 0.000 0.000 0.292 29 R C -0.543 175.843 176.300 0.142 0.000 1.161 29 R CA 0.387 56.557 56.100 0.117 0.000 0.787 29 R CB -2.232 28.119 30.300 0.085 0.000 1.249 29 R HN 0.321 nan 8.270 nan 0.000 0.476 30 I N 1.335 121.993 120.570 0.147 0.000 2.328 30 I HA 0.245 4.415 4.170 0.000 0.000 0.287 30 I C 0.397 176.620 176.117 0.177 0.000 1.012 30 I CA -0.811 60.599 61.300 0.183 0.000 1.195 30 I CB 1.620 39.684 38.000 0.108 0.000 1.350 30 I HN -0.183 nan 8.210 nan 0.000 0.464 31 V N 7.424 127.466 119.914 0.214 0.000 2.532 31 V HA 0.419 4.539 4.120 0.000 0.000 0.295 31 V C -0.227 175.987 176.094 0.199 0.000 1.041 31 V CA -0.685 61.719 62.300 0.174 0.000 0.926 31 V CB 2.155 34.067 31.823 0.149 0.000 0.992 31 V HN 0.378 nan 8.190 nan 0.000 0.457 32 L N 4.759 126.063 121.223 0.134 0.000 2.333 32 L HA 0.587 4.927 4.340 0.000 0.000 0.280 32 L C -0.711 176.197 176.870 0.063 0.000 1.004 32 L CA -0.247 54.667 54.840 0.123 0.000 0.820 32 L CB 1.620 43.738 42.059 0.099 0.000 1.247 32 L HN 0.587 nan 8.230 nan 0.000 0.416 33 L N 3.593 124.869 121.223 0.087 0.000 2.318 33 L HA 0.673 5.013 4.340 0.000 0.000 0.277 33 L C -0.541 176.360 176.870 0.051 0.000 1.008 33 L CA 0.284 55.157 54.840 0.055 0.000 0.846 33 L CB 1.279 43.380 42.059 0.070 0.000 1.220 33 L HN 0.534 nan 8.230 nan 0.000 0.423 34 S N 3.649 119.360 115.700 0.019 0.000 2.502 34 S HA 0.929 5.399 4.470 0.000 0.000 0.304 34 S C -0.029 174.578 174.600 0.012 0.000 1.097 34 S CA 0.359 58.573 58.200 0.023 0.000 1.045 34 S CB 0.851 64.060 63.200 0.015 0.000 1.019 34 S HN 1.641 nan 8.310 nan 0.000 0.481 35 G N 3.595 112.408 108.800 0.022 0.000 2.660 35 G HA2 -0.125 3.835 3.960 0.000 0.000 0.247 35 G HA3 -0.125 3.835 3.960 0.000 0.000 0.247 35 G C -0.910 174.001 174.900 0.018 0.000 1.328 35 G CA -0.629 44.482 45.100 0.018 0.000 0.884 35 G HN 0.777 nan 8.290 nan 0.000 0.531 36 E N -0.585 119.625 120.200 0.016 0.000 2.398 36 E HA 0.345 4.695 4.350 0.000 0.000 0.263 36 E C 0.294 176.903 176.600 0.015 0.000 1.046 36 E CA -0.001 56.409 56.400 0.017 0.000 0.908 36 E CB 0.903 30.613 29.700 0.016 0.000 0.963 36 E HN 0.406 nan 8.360 nan 0.000 0.431 37 I N 3.679 124.259 120.570 0.018 0.000 2.325 37 I HA 0.103 4.273 4.170 0.000 0.000 0.291 37 I C -0.008 176.117 176.117 0.013 0.000 1.019 37 I CA -0.289 61.022 61.300 0.019 0.000 1.302 37 I CB 0.318 38.333 38.000 0.026 0.000 1.401 37 I HN 0.539 nan 8.210 nan 0.000 0.485 38 N N 2.976 121.682 118.700 0.011 0.000 3.157 38 N HA 0.289 5.029 4.740 0.000 0.000 0.291 38 N C -0.108 175.407 175.510 0.008 0.000 1.515 38 N CA -0.785 52.269 53.050 0.007 0.000 0.807 38 N CB 0.488 38.977 38.487 0.004 0.000 1.672 38 N HN 0.194 nan 8.380 nan 0.000 0.592 39 D N -0.469 119.934 120.400 0.005 0.000 2.144 39 D HA -0.134 4.506 4.640 0.000 0.000 0.199 39 D C 1.413 177.717 176.300 0.006 0.000 0.984 39 D CA 1.352 55.356 54.000 0.006 0.000 0.834 39 D CB -0.267 40.535 40.800 0.003 0.000 0.955 39 D HN 0.496 nan 8.370 nan 0.000 0.465 40 S N -0.288 115.414 115.700 0.003 0.000 2.356 40 S HA -0.121 4.349 4.470 0.000 0.000 0.223 40 S C 2.134 176.733 174.600 -0.001 0.000 1.032 40 S CA 0.911 59.110 58.200 -0.000 0.000 1.005 40 S CB -0.229 62.969 63.200 -0.003 0.000 0.867 40 S HN 0.034 nan 8.310 nan 0.000 0.449 41 V N 2.024 121.939 119.914 0.001 0.000 2.358 41 V HA -0.117 4.003 4.120 0.000 0.000 0.246 41 V C 2.793 178.895 176.094 0.013 0.000 1.047 41 V CA 1.721 64.022 62.300 0.001 0.000 1.035 41 V CB -1.297 30.528 31.823 0.003 0.000 0.658 41 V HN 0.597 nan 8.190 nan 0.000 0.452 42 A N -0.233 122.600 122.820 0.020 0.000 1.877 42 A HA -0.220 4.100 4.320 0.000 0.000 0.216 42 A C 2.472 180.075 177.584 0.032 0.000 1.186 42 A CA 2.316 54.373 52.037 0.033 0.000 0.620 42 A CB -0.776 18.244 19.000 0.033 0.000 0.822 42 A HN 0.517 nan 8.150 nan 0.000 0.443 43 S N -0.380 115.333 115.700 0.022 0.000 2.399 43 S HA -0.145 4.325 4.470 0.000 0.000 0.231 43 S C 2.260 176.874 174.600 0.024 0.000 1.022 43 S CA 1.409 59.623 58.200 0.023 0.000 0.983 43 S CB -0.340 62.869 63.200 0.015 0.000 0.803 43 S HN 0.714 nan 8.310 nan 0.000 0.480 44 S N 1.205 116.913 115.700 0.014 0.000 2.357 44 S HA -0.036 4.434 4.470 0.000 0.000 0.221 44 S C 1.836 176.451 174.600 0.025 0.000 1.031 44 S CA 0.724 58.927 58.200 0.006 0.000 0.982 44 S CB -0.316 62.875 63.200 -0.015 0.000 0.853 44 S HN 0.310 nan 8.310 nan 0.000 0.458 45 I N 1.792 122.382 120.570 0.034 0.000 2.179 45 I HA -0.094 4.076 4.170 0.000 0.000 0.242 45 I C 2.502 178.664 176.117 0.075 0.000 1.088 45 I CA 0.997 62.331 61.300 0.056 0.000 1.357 45 I CB -1.677 36.361 38.000 0.063 0.000 1.051 45 I HN 0.195 nan 8.210 nan 0.000 0.409 46 V N 1.487 121.444 119.914 0.071 0.000 2.332 46 V HA -0.300 3.820 4.120 0.000 0.000 0.248 46 V C 2.841 178.992 176.094 0.095 0.000 1.055 46 V CA 1.980 64.330 62.300 0.084 0.000 1.038 46 V CB -1.095 30.769 31.823 0.068 0.000 0.651 46 V HN 0.487 nan 8.190 nan 0.000 0.450 47 A N -1.057 121.811 122.820 0.080 0.000 1.933 47 A HA -0.286 4.034 4.320 0.000 0.000 0.218 47 A C 2.152 179.816 177.584 0.132 0.000 1.175 47 A CA 1.937 54.028 52.037 0.090 0.000 0.628 47 A CB -0.435 18.595 19.000 0.051 0.000 0.814 47 A HN 0.655 nan 8.150 nan 0.000 0.444 48 Q N -0.559 119.311 119.800 0.117 0.000 2.172 48 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 48 Q C 2.030 178.158 176.000 0.213 0.000 0.964 48 Q CA 1.111 57.015 55.803 0.169 0.000 0.855 48 Q CB -0.257 28.550 28.738 0.115 0.000 0.918 48 Q HN 0.676 nan 8.270 nan 0.000 0.444 49 L N 0.224 121.537 121.223 0.152 0.000 2.056 49 L HA -0.177 4.163 4.340 0.000 0.000 0.207 49 L C 2.246 179.184 176.870 0.113 0.000 1.078 49 L CA 0.917 55.833 54.840 0.126 0.000 0.749 49 L CB -0.347 41.779 42.059 0.112 0.000 0.901 49 L HN 0.250 nan 8.230 nan 0.000 0.433 50 L N -1.319 119.983 121.223 0.132 0.000 2.093 50 L HA -0.223 4.117 4.340 0.000 0.000 0.208 50 L C 2.567 179.499 176.870 0.103 0.000 1.085 50 L CA 1.110 56.015 54.840 0.108 0.000 0.755 50 L CB -0.516 41.620 42.059 0.128 0.000 0.904 50 L HN 0.190 nan 8.230 nan 0.000 0.435 51 F N 0.939 120.908 119.950 0.032 0.000 2.102 51 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 51 F C 2.196 178.009 175.800 0.022 0.000 1.105 51 F CA 1.543 59.559 58.000 0.026 0.000 1.239 51 F CB -0.294 38.724 39.000 0.030 0.000 0.991 51 F HN -0.142 nan 8.300 nan 0.000 0.474 52 L N 0.270 121.447 121.223 -0.077 0.000 2.079 52 L HA -0.232 4.108 4.340 0.000 0.000 0.210 52 L C 2.572 179.329 176.870 -0.187 0.000 1.081 52 L CA 1.988 56.727 54.840 -0.168 0.000 0.752 52 L CB -0.863 41.218 42.059 0.037 0.000 0.896 52 L HN 0.321 nan 8.230 nan 0.000 0.433 53 E N 0.415 120.546 120.200 -0.115 0.000 2.072 53 E HA -0.223 4.127 4.350 0.000 0.000 0.191 53 E C 2.205 178.718 176.600 -0.145 0.000 0.985 53 E CA 1.081 57.417 56.400 -0.107 0.000 0.801 53 E CB 0.011 29.661 29.700 -0.082 0.000 0.750 53 E HN 0.450 nan 8.360 nan 0.000 0.452 54 A N 0.632 123.346 122.820 -0.176 0.000 2.015 54 A HA -0.169 4.151 4.320 0.000 0.000 0.219 54 A C 1.951 179.397 177.584 -0.230 0.000 1.163 54 A CA 1.548 53.483 52.037 -0.170 0.000 0.646 54 A CB -0.343 18.575 19.000 -0.136 0.000 0.806 54 A HN 0.241 nan 8.150 nan 0.000 0.448 55 E N -0.370 119.610 120.200 -0.367 0.000 2.112 55 E HA -0.038 4.312 4.350 0.000 0.000 0.190 55 E C -0.358 176.131 176.600 -0.186 0.000 0.979 55 E CA 1.108 57.301 56.400 -0.345 0.000 0.814 55 E CB 0.250 29.632 29.700 -0.531 0.000 0.762 55 E HN 0.418 nan 8.360 nan 0.000 0.460 56 D N -1.612 118.695 120.400 -0.155 0.000 2.349 56 D HA 0.031 4.671 4.640 0.000 0.000 0.224 56 D C -2.556 173.697 176.300 -0.079 0.000 1.323 56 D CA -1.002 52.941 54.000 -0.095 0.000 0.917 56 D CB 1.039 41.796 40.800 -0.070 0.000 1.524 56 D HN -0.081 nan 8.370 nan 0.000 0.505 57 P HA 0.060 nan 4.420 nan 0.000 0.269 57 P C 0.304 177.574 177.300 -0.050 0.000 1.376 57 P CA 0.529 63.588 63.100 -0.069 0.000 0.775 57 P CB 0.432 32.086 31.700 -0.078 0.000 1.345 58 E N -0.778 119.398 120.200 -0.039 0.000 2.475 58 E HA 0.108 4.458 4.350 0.000 0.000 0.205 58 E C 0.386 176.978 176.600 -0.014 0.000 0.822 58 E CA -0.284 56.101 56.400 -0.026 0.000 1.240 58 E CB 0.246 29.931 29.700 -0.024 0.000 1.222 58 E HN 0.170 nan 8.360 nan 0.000 0.581 59 K N 2.358 122.750 120.400 -0.013 0.000 2.355 59 K HA 0.070 4.390 4.320 0.000 0.000 0.270 59 K C -0.364 176.242 176.600 0.010 0.000 1.003 59 K CA 0.016 56.303 56.287 0.000 0.000 0.957 59 K CB 0.417 32.917 32.500 0.000 0.000 0.939 59 K HN 0.030 nan 8.250 nan 0.000 0.482 60 D N 1.565 121.979 120.400 0.024 0.000 2.368 60 D HA 0.179 4.819 4.640 0.000 0.000 0.240 60 D C 0.337 176.666 176.300 0.049 0.000 1.169 60 D CA 0.200 54.222 54.000 0.037 0.000 0.906 60 D CB 0.640 41.470 40.800 0.050 0.000 1.187 60 D HN 0.263 nan 8.370 nan 0.000 0.435 61 I N -0.241 120.365 120.570 0.060 0.000 2.646 61 I HA 0.412 4.582 4.170 0.000 0.000 0.299 61 I C 0.584 176.758 176.117 0.095 0.000 1.036 61 I CA -0.898 60.450 61.300 0.080 0.000 1.074 61 I CB 2.271 40.318 38.000 0.078 0.000 1.258 61 I HN 0.230 nan 8.210 nan 0.000 0.430 62 G N 5.333 114.213 108.800 0.133 0.000 2.522 62 G HA2 0.523 4.483 3.960 0.000 0.000 0.318 62 G HA3 0.523 4.483 3.960 0.000 0.000 0.318 62 G C -1.161 173.847 174.900 0.180 0.000 1.192 62 G CA -0.305 44.877 45.100 0.137 0.000 0.988 62 G HN 0.380 nan 8.290 nan 0.000 0.480 63 L N 3.925 125.194 121.223 0.077 0.000 2.353 63 L HA 0.482 4.822 4.340 0.000 0.000 0.269 63 L C -0.855 176.054 176.870 0.066 0.000 1.085 63 L CA -1.341 53.568 54.840 0.114 0.000 0.938 63 L CB -0.509 41.600 42.059 0.083 0.000 1.312 63 L HN 0.453 nan 8.230 nan 0.000 0.429 64 Y N 4.898 125.245 120.300 0.080 0.000 2.465 64 Y HA 0.318 4.868 4.550 0.000 0.000 0.331 64 Y C 0.387 176.326 175.900 0.066 0.000 1.102 64 Y CA 0.238 58.383 58.100 0.076 0.000 1.358 64 Y CB 0.378 38.882 38.460 0.073 0.000 1.213 64 Y HN 0.380 nan 8.280 nan 0.000 0.525 65 I N 4.000 124.660 120.570 0.150 0.000 2.418 65 I HA 0.263 4.433 4.170 0.000 0.000 0.287 65 I C -0.552 175.625 176.117 0.101 0.000 1.008 65 I CA -0.738 60.628 61.300 0.109 0.000 1.104 65 I CB 1.582 39.622 38.000 0.066 0.000 1.264 65 I HN 0.529 nan 8.210 nan 0.000 0.438 66 N N 4.494 123.249 118.700 0.091 0.000 2.609 66 N HA 0.378 5.118 4.740 0.000 0.000 0.268 66 N C -1.645 173.899 175.510 0.056 0.000 1.106 66 N CA -0.129 52.966 53.050 0.076 0.000 0.823 66 N CB 1.552 40.089 38.487 0.083 0.000 1.263 66 N HN 0.580 nan 8.380 nan 0.000 0.533 67 S N 3.026 118.753 115.700 0.045 0.000 2.536 67 S HA 0.620 5.090 4.470 0.000 0.000 0.271 67 S C -2.508 172.104 174.600 0.021 0.000 1.134 67 S CA -1.106 57.114 58.200 0.034 0.000 0.897 67 S CB 1.758 64.979 63.200 0.035 0.000 1.094 67 S HN 0.377 nan 8.310 nan 0.000 0.473 68 P HA 0.337 nan 4.420 nan 0.000 0.261 68 P C 0.740 178.035 177.300 -0.009 0.000 1.268 68 P CA 0.620 63.726 63.100 0.009 0.000 0.833 68 P CB 0.104 31.820 31.700 0.027 0.000 1.231 69 G N -1.283 107.517 108.800 0.000 0.000 2.352 69 G HA2 0.341 4.301 3.960 0.000 0.000 0.324 69 G HA3 0.341 4.301 3.960 0.000 0.000 0.324 69 G C -0.450 174.459 174.900 0.016 0.000 1.249 69 G CA -0.349 44.751 45.100 0.000 0.000 1.053 69 G HN 0.542 nan 8.290 nan 0.000 0.492 70 G N -2.717 106.094 108.800 0.018 0.000 2.344 70 G HA2 0.546 4.506 3.960 0.000 0.000 0.282 70 G HA3 0.546 4.506 3.960 0.000 0.000 0.282 70 G C -0.591 174.310 174.900 0.002 0.000 1.281 70 G CA 0.522 45.631 45.100 0.014 0.000 0.877 70 G HN 1.834 nan 8.290 nan 0.000 0.494 71 V N 2.033 121.946 119.914 -0.002 0.000 2.493 71 V HA 0.089 4.209 4.120 0.000 0.000 0.292 71 V C 2.020 178.095 176.094 -0.032 0.000 1.016 71 V CA 0.499 62.791 62.300 -0.014 0.000 1.097 71 V CB 0.381 32.199 31.823 -0.008 0.000 0.947 71 V HN 0.591 nan 8.190 nan 0.000 0.479 72 I N 4.127 124.664 120.570 -0.055 0.000 2.127 72 I HA -0.247 3.923 4.170 0.000 0.000 0.241 72 I C 2.636 178.706 176.117 -0.079 0.000 1.075 72 I CA 2.079 63.319 61.300 -0.101 0.000 1.334 72 I CB -0.575 37.355 38.000 -0.116 0.000 1.040 72 I HN 0.912 nan 8.210 nan 0.000 0.405 73 T N -2.073 112.454 114.554 -0.045 0.000 2.881 73 T HA -0.122 4.228 4.350 0.000 0.000 0.270 73 T C 1.899 176.598 174.700 -0.002 0.000 1.068 73 T CA 1.570 63.657 62.100 -0.022 0.000 1.131 73 T CB -0.468 68.390 68.868 -0.017 0.000 0.871 73 T HN 0.228 nan 8.240 nan 0.000 0.479 74 S N 1.476 117.175 115.700 -0.002 0.000 2.368 74 S HA 0.101 4.571 4.470 0.000 0.000 0.224 74 S C 2.450 177.073 174.600 0.039 0.000 1.029 74 S CA 0.956 59.166 58.200 0.015 0.000 0.988 74 S CB -0.997 62.209 63.200 0.011 0.000 0.838 74 S HN 0.757 nan 8.310 nan 0.000 0.462 75 G N 1.669 110.486 108.800 0.029 0.000 2.408 75 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 75 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 75 G C 1.320 176.321 174.900 0.169 0.000 1.150 75 G CA 0.350 45.496 45.100 0.078 0.000 0.776 75 G HN 0.410 nan 8.290 nan 0.000 0.542 76 L N 1.575 122.870 121.223 0.119 0.000 2.079 76 L HA -0.134 4.206 4.340 0.000 0.000 0.210 76 L C 3.293 180.279 176.870 0.193 0.000 1.081 76 L CA 1.553 56.541 54.840 0.245 0.000 0.752 76 L CB -0.398 41.738 42.059 0.128 0.000 0.896 76 L HN 0.471 nan 8.230 nan 0.000 0.433 77 S N -0.128 115.632 115.700 0.100 0.000 2.402 77 S HA -0.115 4.355 4.470 0.000 0.000 0.229 77 S C 1.873 176.519 174.600 0.078 0.000 1.021 77 S CA 0.719 58.949 58.200 0.050 0.000 0.974 77 S CB -0.442 62.774 63.200 0.026 0.000 0.800 77 S HN 0.378 nan 8.310 nan 0.000 0.484 78 I N 0.296 120.944 120.570 0.130 0.000 2.286 78 I HA -0.077 4.093 4.170 0.000 0.000 0.245 78 I C 2.580 178.815 176.117 0.197 0.000 1.104 78 I CA 1.548 62.935 61.300 0.145 0.000 1.397 78 I CB -0.539 37.550 38.000 0.148 0.000 1.072 78 I HN 0.349 nan 8.210 nan 0.000 0.417 79 Y N 2.084 122.457 120.300 0.123 0.000 2.145 79 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 79 Y C 2.091 178.047 175.900 0.094 0.000 1.145 79 Y CA 1.584 59.759 58.100 0.125 0.000 1.148 79 Y CB -0.676 37.930 38.460 0.244 0.000 0.981 79 Y HN 0.160 nan 8.280 nan 0.000 0.507 80 D N -0.530 119.723 120.400 -0.245 0.000 2.144 80 D HA -0.130 4.510 4.640 0.000 0.000 0.200 80 D C 2.070 178.312 176.300 -0.097 0.000 0.978 80 D CA 1.910 55.696 54.000 -0.355 0.000 0.833 80 D CB -0.319 40.316 40.800 -0.274 0.000 0.961 80 D HN 0.415 nan 8.370 nan 0.000 0.470 81 T N 0.513 115.073 114.554 0.011 0.000 2.915 81 T HA -0.067 4.283 4.350 0.000 0.000 0.269 81 T C 2.056 176.842 174.700 0.144 0.000 1.071 81 T CA 0.658 62.836 62.100 0.130 0.000 1.132 81 T CB -0.030 68.911 68.868 0.122 0.000 0.878 81 T HN 0.130 nan 8.240 nan 0.000 0.479 82 M N 1.137 120.798 119.600 0.102 0.000 2.132 82 M HA -0.036 4.444 4.480 0.000 0.000 0.263 82 M C 1.880 178.226 176.300 0.076 0.000 1.065 82 M CA 1.195 56.554 55.300 0.098 0.000 1.122 82 M CB -0.142 32.534 32.600 0.126 0.000 1.365 82 M HN 0.091 nan 8.290 nan 0.000 0.411 83 N N -0.803 117.927 118.700 0.050 0.000 2.422 83 N HA -0.027 4.713 4.740 0.000 0.000 0.181 83 N C 1.341 176.909 175.510 0.098 0.000 1.080 83 N CA 0.660 53.733 53.050 0.039 0.000 0.893 83 N CB 0.003 38.475 38.487 -0.025 0.000 0.973 83 N HN 0.237 nan 8.380 nan 0.000 0.456 84 F N 2.725 122.641 119.950 -0.057 0.000 2.149 84 F HA 0.149 4.676 4.527 -0.000 0.000 0.294 84 F C 1.135 176.920 175.800 -0.024 0.000 1.095 84 F CA 0.042 58.016 58.000 -0.043 0.000 1.276 84 F CB -0.307 38.668 39.000 -0.042 0.000 1.023 84 F HN -0.175 nan 8.300 nan 0.000 0.480 85 I N -1.039 119.495 120.570 -0.060 0.000 3.004 85 I HA 0.188 4.358 4.170 0.000 0.000 0.287 85 I C 1.514 177.560 176.117 -0.117 0.000 1.144 85 I CA -0.600 60.596 61.300 -0.173 0.000 1.353 85 I CB 0.608 38.571 38.000 -0.061 0.000 1.417 85 I HN -0.014 nan 8.210 nan 0.000 0.602 86 R N 1.174 121.599 120.500 -0.125 0.000 2.073 86 R HA 0.121 4.461 4.340 0.000 0.000 0.229 86 R C -1.521 174.752 176.300 -0.045 0.000 1.120 86 R CA 0.504 56.553 56.100 -0.084 0.000 0.967 86 R CB -1.523 28.724 30.300 -0.088 0.000 0.862 86 R HN 0.572 nan 8.270 nan 0.000 0.436 87 P HA -0.018 nan 4.420 nan 0.000 0.269 87 P C -1.045 176.257 177.300 0.003 0.000 1.215 87 P CA 0.291 63.383 63.100 -0.013 0.000 0.780 87 P CB 0.430 32.125 31.700 -0.008 0.000 0.898 88 D N 0.947 121.353 120.400 0.010 0.000 2.348 88 D HA 0.141 4.781 4.640 0.000 0.000 0.253 88 D C -0.468 175.851 176.300 0.031 0.000 1.161 88 D CA 0.169 54.179 54.000 0.018 0.000 0.876 88 D CB 0.416 41.228 40.800 0.020 0.000 1.160 88 D HN -0.078 nan 8.370 nan 0.000 0.459 89 V N 2.758 122.692 119.914 0.033 0.000 2.304 89 V HA 0.156 4.276 4.120 0.000 0.000 0.269 89 V C 0.601 176.716 176.094 0.034 0.000 1.036 89 V CA -0.664 61.662 62.300 0.045 0.000 0.840 89 V CB 1.066 32.922 31.823 0.055 0.000 1.036 89 V HN 0.473 nan 8.190 nan 0.000 0.466 90 S N 4.488 120.218 115.700 0.049 0.000 2.565 90 S HA 0.479 4.949 4.470 0.000 0.000 0.276 90 S C 0.340 174.955 174.600 0.026 0.000 1.326 90 S CA -0.247 57.988 58.200 0.058 0.000 1.045 90 S CB 0.749 64.050 63.200 0.169 0.000 0.918 90 S HN 0.936 nan 8.310 nan 0.000 0.505 91 T N 2.398 116.948 114.554 -0.007 0.000 2.823 91 T HA 0.710 5.060 4.350 0.000 0.000 0.279 91 T C -0.731 173.956 174.700 -0.021 0.000 0.998 91 T CA -0.766 61.313 62.100 -0.034 0.000 0.994 91 T CB 0.717 69.558 68.868 -0.044 0.000 0.960 91 T HN 0.391 nan 8.240 nan 0.000 0.448 92 I N 2.311 122.803 120.570 -0.129 0.000 2.439 92 I HA 0.375 4.545 4.170 0.000 0.000 0.285 92 I C 0.054 176.140 176.117 -0.051 0.000 1.021 92 I CA -0.743 60.472 61.300 -0.143 0.000 1.091 92 I CB 1.533 39.188 38.000 -0.574 0.000 1.242 92 I HN 0.885 nan 8.210 nan 0.000 0.439 93 C N 8.699 128.013 119.300 0.023 0.000 2.347 93 C HA 0.786 5.246 4.460 0.000 0.000 0.353 93 C C 0.179 175.222 174.990 0.087 0.000 1.273 93 C CA -0.517 58.532 59.018 0.053 0.000 1.861 93 C CB -1.186 26.576 27.740 0.037 0.000 2.420 93 C HN 0.742 nan 8.230 nan 0.000 0.542 94 I N 5.116 125.754 120.570 0.114 0.000 2.498 94 I HA 0.755 4.925 4.170 0.000 0.000 0.290 94 I C 0.598 176.774 176.117 0.099 0.000 1.032 94 I CA 0.193 61.568 61.300 0.125 0.000 1.073 94 I CB 1.599 39.704 38.000 0.174 0.000 1.251 94 I HN 0.935 nan 8.210 nan 0.000 0.426 95 G N 5.280 114.134 108.800 0.090 0.000 5.426 95 G HA2 -0.289 3.671 3.960 0.000 0.000 0.297 95 G HA3 -0.289 3.671 3.960 0.000 0.000 0.297 95 G C -0.014 174.928 174.900 0.069 0.000 1.422 95 G CA 0.791 45.937 45.100 0.076 0.000 0.938 95 G HN 1.281 nan 8.290 nan 0.000 0.754 96 Q N -0.965 118.872 119.800 0.063 0.000 2.578 96 Q HA 0.693 5.033 4.340 0.000 0.000 0.284 96 Q C -1.182 174.840 176.000 0.037 0.000 0.960 96 Q CA -0.311 55.522 55.803 0.051 0.000 0.809 96 Q CB 1.572 30.344 28.738 0.057 0.000 1.462 96 Q HN 2.007 nan 8.270 nan 0.000 0.392 97 A N 1.016 123.845 122.820 0.015 0.000 2.410 97 A HA 0.848 5.168 4.320 0.000 0.000 0.289 97 A C -1.088 176.472 177.584 -0.039 0.000 1.200 97 A CA 0.021 52.059 52.037 0.001 0.000 0.751 97 A CB 1.096 20.098 19.000 0.003 0.000 1.161 97 A HN 0.931 nan 8.150 nan 0.000 0.459 98 A N 1.904 124.690 122.820 -0.057 0.000 2.365 98 A HA 0.933 5.253 4.320 0.000 0.000 0.318 98 A C 0.932 178.414 177.584 -0.169 0.000 1.091 98 A CA 0.317 52.267 52.037 -0.144 0.000 0.763 98 A CB 0.754 19.662 19.000 -0.152 0.000 1.248 98 A HN 2.780 nan 8.150 nan 0.000 0.442 99 A N 1.192 123.841 122.820 -0.285 0.000 5.195 99 A HA -0.361 3.959 4.320 0.000 0.000 0.339 99 A C 1.741 179.293 177.584 -0.054 0.000 1.740 99 A CA 2.934 54.807 52.037 -0.273 0.000 0.704 99 A CB -1.745 16.990 19.000 -0.442 0.000 1.441 99 A HN 1.973 nan 8.150 nan 0.000 0.397 100 M N 0.730 120.313 119.600 -0.028 0.000 2.279 100 M HA 0.046 4.526 4.480 0.000 0.000 0.264 100 M C 1.875 178.231 176.300 0.092 0.000 1.062 100 M CA 2.549 57.859 55.300 0.016 0.000 1.099 100 M CB -1.236 31.350 32.600 -0.023 0.000 1.394 100 M HN 0.909 nan 8.290 nan 0.000 0.426 101 G N -1.120 107.704 108.800 0.040 0.000 2.394 101 G HA2 -0.022 3.938 3.960 0.000 0.000 0.215 101 G HA3 -0.022 3.938 3.960 0.000 0.000 0.215 101 G C 1.539 176.467 174.900 0.047 0.000 1.165 101 G CA 0.786 45.914 45.100 0.046 0.000 0.784 101 G HN 0.617 nan 8.290 nan 0.000 0.535 102 A N 0.616 123.449 122.820 0.021 0.000 1.873 102 A HA 0.079 4.399 4.320 0.000 0.000 0.215 102 A C 2.142 179.746 177.584 0.033 0.000 1.186 102 A CA 1.523 53.563 52.037 0.005 0.000 0.616 102 A CB -0.644 18.337 19.000 -0.032 0.000 0.823 102 A HN 0.416 nan 8.150 nan 0.000 0.442 103 F N 0.765 120.668 119.950 -0.078 0.000 2.063 103 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 103 F C 1.924 177.651 175.800 -0.121 0.000 1.109 103 F CA 2.185 60.124 58.000 -0.101 0.000 1.212 103 F CB -0.317 38.622 39.000 -0.101 0.000 0.973 103 F HN 0.164 nan 8.300 nan 0.000 0.480 104 L N -0.469 120.816 121.223 0.103 0.000 2.046 104 L HA -0.203 4.137 4.340 0.000 0.000 0.208 104 L C 2.461 179.282 176.870 -0.082 0.000 1.077 104 L CA 1.052 55.897 54.840 0.007 0.000 0.747 104 L CB -0.857 41.285 42.059 0.139 0.000 0.896 104 L HN 0.321 nan 8.230 nan 0.000 0.432 105 L N 0.203 121.397 121.223 -0.047 0.000 2.043 105 L HA -0.253 4.087 4.340 0.000 0.000 0.212 105 L C 2.730 179.532 176.870 -0.115 0.000 1.075 105 L CA 2.349 57.154 54.840 -0.058 0.000 0.752 105 L CB -0.664 41.374 42.059 -0.035 0.000 0.891 105 L HN 0.386 nan 8.230 nan 0.000 0.432 106 S N -2.665 112.935 115.700 -0.166 0.000 2.515 106 S HA -0.136 4.334 4.470 0.000 0.000 0.231 106 S C 1.829 176.276 174.600 -0.255 0.000 0.987 106 S CA 0.788 58.868 58.200 -0.200 0.000 0.936 106 S CB -1.352 61.723 63.200 -0.208 0.000 0.766 106 S HN 0.552 nan 8.310 nan 0.000 0.528 107 C N 1.834 120.953 119.300 -0.301 0.000 2.618 107 C HA 0.409 4.869 4.460 0.000 0.000 0.264 107 C C 1.840 176.785 174.990 -0.076 0.000 1.334 107 C CA -0.719 58.152 59.018 -0.245 0.000 1.731 107 C CB -1.767 25.787 27.740 -0.311 0.000 1.852 107 C HN 0.730 nan 8.230 nan 0.000 0.566 108 G N 0.610 109.359 108.800 -0.085 0.000 2.690 108 G HA2 0.410 4.370 3.960 0.000 0.000 0.239 108 G HA3 0.410 4.370 3.960 0.000 0.000 0.239 108 G C 0.292 175.154 174.900 -0.062 0.000 1.233 108 G CA 0.258 45.325 45.100 -0.056 0.000 0.847 108 G HN 0.667 nan 8.290 nan 0.000 0.588 109 A N 1.000 123.795 122.820 -0.041 0.000 2.587 109 A HA 0.268 4.588 4.320 0.000 0.000 0.233 109 A C 0.789 178.322 177.584 -0.084 0.000 1.049 109 A CA 0.168 52.181 52.037 -0.040 0.000 0.754 109 A CB 0.157 19.146 19.000 -0.019 0.000 0.977 109 A HN 0.501 nan 8.150 nan 0.000 0.509 110 K N 1.303 121.662 120.400 -0.069 0.000 2.416 110 K HA 0.320 4.640 4.320 0.000 0.000 0.283 110 K C 1.247 177.787 176.600 -0.100 0.000 1.037 110 K CA 1.090 57.325 56.287 -0.087 0.000 0.995 110 K CB 0.226 32.691 32.500 -0.059 0.000 0.938 110 K HN 1.652 nan 8.250 nan 0.000 0.475 111 G N 2.923 111.633 108.800 -0.150 0.000 2.195 111 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 111 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 111 G C 0.412 175.150 174.900 -0.270 0.000 0.984 111 G CA 0.111 45.120 45.100 -0.152 0.000 0.633 111 G HN 0.550 nan 8.290 nan 0.000 0.525 112 K N -0.024 120.155 120.400 -0.368 0.000 2.592 112 K HA 0.248 4.568 4.320 0.000 0.000 0.203 112 K C 0.484 176.522 176.600 -0.937 0.000 1.070 112 K CA -0.452 55.483 56.287 -0.587 0.000 1.062 112 K CB 0.826 33.297 32.500 -0.048 0.000 0.814 112 K HN 0.208 nan 8.250 nan 0.000 0.502 113 R N 0.966 120.952 120.500 -0.858 0.000 2.198 113 R HA 0.345 4.685 4.340 0.000 0.000 0.339 113 R C -0.794 175.085 176.300 -0.703 0.000 1.020 113 R CA -0.174 55.592 56.100 -0.557 0.000 0.864 113 R CB 0.370 30.489 30.300 -0.302 0.000 1.105 113 R HN -0.076 nan 8.270 nan 0.000 0.463 114 F N -0.167 119.740 119.950 -0.071 0.000 2.639 114 F HA 0.626 5.153 4.527 0.000 0.000 0.339 114 F C 0.497 176.259 175.800 -0.062 0.000 1.071 114 F CA -0.971 56.990 58.000 -0.065 0.000 0.994 114 F CB 2.009 40.962 39.000 -0.079 0.000 1.341 114 F HN 0.283 nan 8.300 nan 0.000 0.498 115 S N 0.340 116.148 115.700 0.180 0.000 2.543 115 S HA 0.609 5.079 4.470 0.000 0.000 0.274 115 S C -1.424 173.220 174.600 0.074 0.000 1.149 115 S CA -0.745 57.509 58.200 0.089 0.000 0.866 115 S CB 0.762 63.991 63.200 0.048 0.000 1.111 115 S HN 0.600 nan 8.310 nan 0.000 0.457 116 L N 4.594 125.855 121.223 0.064 0.000 2.453 116 L HA 0.386 4.726 4.340 0.000 0.000 0.261 116 L C -0.936 175.936 176.870 0.003 0.000 1.179 116 L CA -1.954 52.916 54.840 0.050 0.000 0.813 116 L CB 0.661 42.770 42.059 0.083 0.000 1.110 116 L HN 0.617 nan 8.230 nan 0.000 0.466 117 P HA -0.215 nan 4.420 nan 0.000 0.217 117 P C 0.808 177.892 177.300 -0.361 0.000 1.148 117 P CA 1.672 64.635 63.100 -0.229 0.000 0.828 117 P CB 0.078 31.584 31.700 -0.322 0.000 0.783 118 H N -1.178 117.908 119.070 0.026 0.000 2.520 118 H HA 0.289 4.845 4.556 -0.000 0.000 0.284 118 H C 0.539 175.882 175.328 0.024 0.000 1.037 118 H CA -0.115 55.946 56.048 0.021 0.000 1.168 118 H CB 0.120 29.892 29.762 0.017 0.000 1.497 118 H HN 0.126 nan 8.280 nan 0.000 0.547 119 S N 1.800 117.548 115.700 0.080 0.000 2.579 119 S HA 0.175 4.645 4.470 0.000 0.000 0.275 119 S C 0.915 175.547 174.600 0.053 0.000 1.345 119 S CA -0.449 57.792 58.200 0.069 0.000 1.031 119 S CB 0.932 64.164 63.200 0.054 0.000 0.892 119 S HN 0.553 nan 8.310 nan 0.000 0.529 120 R N 0.798 121.333 120.500 0.058 0.000 2.393 120 R HA 0.653 4.993 4.340 0.000 0.000 0.315 120 R C -1.567 174.755 176.300 0.036 0.000 0.952 120 R CA -0.630 55.507 56.100 0.061 0.000 0.842 120 R CB 0.376 30.739 30.300 0.105 0.000 1.163 120 R HN 0.342 nan 8.270 nan 0.000 0.450 121 I N 3.831 124.398 120.570 -0.005 0.000 2.437 121 I HA 0.461 4.631 4.170 0.000 0.000 0.298 121 I C -0.034 176.000 176.117 -0.138 0.000 0.984 121 I CA -0.688 60.578 61.300 -0.057 0.000 1.214 121 I CB 1.858 39.825 38.000 -0.055 0.000 1.365 121 I HN 0.676 nan 8.210 nan 0.000 0.469 122 M N 7.649 127.119 119.600 -0.216 0.000 2.371 122 M HA 0.567 5.047 4.480 0.000 0.000 0.287 122 M C -1.934 174.185 176.300 -0.302 0.000 1.149 122 M CA -0.542 54.522 55.300 -0.394 0.000 0.929 122 M CB 2.189 34.300 32.600 -0.815 0.000 1.683 122 M HN 0.594 nan 8.290 nan 0.000 0.470 123 I N 2.124 122.571 120.570 -0.205 0.000 2.689 123 I HA 0.763 4.933 4.170 0.000 0.000 0.299 123 I C -1.227 174.876 176.117 -0.022 0.000 1.059 123 I CA -0.511 60.719 61.300 -0.116 0.000 1.055 123 I CB 2.486 40.476 38.000 -0.016 0.000 1.243 123 I HN 0.928 nan 8.210 nan 0.000 0.425 124 H N 2.417 121.463 119.070 -0.040 0.000 2.948 124 H HA 0.397 4.953 4.556 0.000 0.000 0.315 124 H C -1.682 173.628 175.328 -0.031 0.000 1.360 124 H CA -1.201 54.827 56.048 -0.034 0.000 1.125 124 H CB 1.373 31.112 29.762 -0.039 0.000 1.844 124 H HN 0.791 nan 8.280 nan 0.000 0.529 125 Q N 0.367 120.196 119.800 0.048 0.000 2.382 125 Q HA 0.426 4.766 4.340 0.000 0.000 0.229 125 Q C -2.569 173.344 176.000 -0.144 0.000 1.006 125 Q CA -1.776 54.004 55.803 -0.038 0.000 0.916 125 Q CB 0.313 29.015 28.738 -0.061 0.000 1.235 125 Q HN 0.323 nan 8.270 nan 0.000 0.512 126 P HA 0.057 nan 4.420 nan 0.000 0.270 126 P C -1.041 176.167 177.300 -0.154 0.000 1.227 126 P CA 0.117 63.154 63.100 -0.105 0.000 0.788 126 P CB 0.447 32.104 31.700 -0.072 0.000 0.926 127 L N 0.438 121.586 121.223 -0.125 0.000 2.388 127 L HA 0.878 5.218 4.340 0.000 0.000 0.264 127 L C 0.626 177.459 176.870 -0.062 0.000 0.998 127 L CA -0.378 54.396 54.840 -0.110 0.000 0.817 127 L CB 2.317 44.306 42.059 -0.117 0.000 1.338 127 L HN 0.573 nan 8.230 nan 0.000 0.414 128 G N 0.171 108.941 108.800 -0.050 0.000 2.494 128 G HA2 0.676 4.636 3.960 0.000 0.000 0.308 128 G HA3 0.676 4.636 3.960 0.000 0.000 0.308 128 G C -1.551 173.333 174.900 -0.027 0.000 1.263 128 G CA -0.022 45.057 45.100 -0.034 0.000 0.840 128 G HN 0.881 nan 8.290 nan 0.000 0.479 129 G N -1.465 107.322 108.800 -0.022 0.000 2.733 129 G HA2 0.809 4.769 3.960 0.000 0.000 0.297 129 G HA3 0.809 4.769 3.960 0.000 0.000 0.297 129 G C -0.985 173.906 174.900 -0.015 0.000 1.452 129 G CA 0.703 45.792 45.100 -0.017 0.000 0.940 129 G HN 1.774 nan 8.290 nan 0.000 0.547 130 A N 1.112 123.924 122.820 -0.014 0.000 2.413 130 A HA 0.960 5.280 4.320 0.000 0.000 0.307 130 A C -0.568 177.011 177.584 -0.010 0.000 1.087 130 A CA -0.675 51.355 52.037 -0.012 0.000 0.750 130 A CB 2.344 21.337 19.000 -0.013 0.000 1.296 130 A HN 0.882 nan 8.150 nan 0.000 0.423 131 Q N 0.326 120.121 119.800 -0.008 0.000 2.391 131 Q HA 0.558 4.898 4.340 0.000 0.000 0.279 131 Q C -0.214 175.782 176.000 -0.006 0.000 1.028 131 Q CA 0.188 55.987 55.803 -0.007 0.000 0.836 131 Q CB 2.162 30.897 28.738 -0.006 0.000 1.414 131 Q HN 2.353 nan 8.270 nan 0.000 0.397 132 G N 1.663 110.460 108.800 -0.006 0.000 2.295 132 G HA2 -0.135 3.825 3.960 0.000 0.000 0.195 132 G HA3 -0.135 3.825 3.960 0.000 0.000 0.195 132 G C -1.289 173.608 174.900 -0.005 0.000 1.269 132 G CA -0.795 44.302 45.100 -0.005 0.000 1.170 132 G HN 0.569 nan 8.290 nan 0.000 0.511 133 Q N 0.243 120.040 119.800 -0.005 0.000 2.392 133 Q HA 0.466 4.806 4.340 0.000 0.000 0.262 133 Q C 1.768 177.765 176.000 -0.005 0.000 1.003 133 Q CA 0.216 56.017 55.803 -0.005 0.000 0.888 133 Q CB 1.254 29.989 28.738 -0.004 0.000 1.260 133 Q HN 1.174 nan 8.270 nan 0.000 0.435 134 A N 2.095 124.912 122.820 -0.005 0.000 1.948 134 A HA -0.239 4.081 4.320 0.000 0.000 0.220 134 A C 2.127 179.708 177.584 -0.006 0.000 1.177 134 A CA 2.242 54.276 52.037 -0.005 0.000 0.636 134 A CB -0.487 18.510 19.000 -0.005 0.000 0.815 134 A HN 0.735 nan 8.150 nan 0.000 0.449 135 S N -0.002 115.695 115.700 -0.005 0.000 2.368 135 S HA -0.146 4.324 4.470 0.000 0.000 0.225 135 S C 1.578 176.174 174.600 -0.006 0.000 1.030 135 S CA 1.420 59.617 58.200 -0.005 0.000 0.999 135 S CB -0.390 62.808 63.200 -0.005 0.000 0.844 135 S HN 0.659 nan 8.310 nan 0.000 0.459 136 D N 1.287 121.683 120.400 -0.006 0.000 2.123 136 D HA 0.043 4.683 4.640 0.000 0.000 0.200 136 D C 1.889 178.184 176.300 -0.008 0.000 0.976 136 D CA 0.676 54.672 54.000 -0.007 0.000 0.831 136 D CB -0.346 40.450 40.800 -0.006 0.000 0.974 136 D HN 0.351 nan 8.370 nan 0.000 0.469 137 I N 1.236 121.801 120.570 -0.008 0.000 2.264 137 I HA -0.258 3.912 4.170 0.000 0.000 0.248 137 I C 2.534 178.645 176.117 -0.010 0.000 1.111 137 I CA 1.165 62.460 61.300 -0.009 0.000 1.382 137 I CB -0.202 37.794 38.000 -0.008 0.000 1.060 137 I HN 0.022 nan 8.210 nan 0.000 0.418 138 E N 1.576 121.771 120.200 -0.008 0.000 2.072 138 E HA -0.210 4.140 4.350 0.000 0.000 0.191 138 E C 2.348 178.942 176.600 -0.009 0.000 0.985 138 E CA 1.170 57.565 56.400 -0.009 0.000 0.801 138 E CB -0.010 29.686 29.700 -0.007 0.000 0.750 138 E HN 0.442 nan 8.360 nan 0.000 0.452 139 I N 0.895 121.459 120.570 -0.009 0.000 2.163 139 I HA -0.301 3.869 4.170 0.000 0.000 0.243 139 I C 2.405 178.516 176.117 -0.011 0.000 1.085 139 I CA 1.113 62.407 61.300 -0.009 0.000 1.347 139 I CB -0.183 37.812 38.000 -0.008 0.000 1.044 139 I HN 0.246 nan 8.210 nan 0.000 0.408 140 I N -0.374 120.189 120.570 -0.011 0.000 2.226 140 I HA -0.303 3.867 4.170 0.000 0.000 0.245 140 I C 2.754 178.862 176.117 -0.016 0.000 1.100 140 I CA 1.295 62.587 61.300 -0.014 0.000 1.374 140 I CB -0.331 37.661 38.000 -0.014 0.000 1.057 140 I HN 0.214 nan 8.210 nan 0.000 0.413 141 S N 1.056 116.748 115.700 -0.015 0.000 2.368 141 S HA -0.183 4.287 4.470 0.000 0.000 0.225 141 S C 1.866 176.456 174.600 -0.016 0.000 1.030 141 S CA 1.662 59.852 58.200 -0.016 0.000 0.999 141 S CB -0.261 62.931 63.200 -0.014 0.000 0.844 141 S HN 0.410 nan 8.310 nan 0.000 0.459 142 N N 1.103 119.795 118.700 -0.013 0.000 2.188 142 N HA -0.085 4.655 4.740 0.000 0.000 0.184 142 N C 1.764 177.266 175.510 -0.013 0.000 1.018 142 N CA 1.344 54.387 53.050 -0.012 0.000 0.858 142 N CB -0.619 37.863 38.487 -0.010 0.000 0.989 142 N HN 0.526 nan 8.380 nan 0.000 0.426 143 E N 1.272 121.463 120.200 -0.014 0.000 2.072 143 E HA -0.047 4.303 4.350 0.000 0.000 0.191 143 E C 1.775 178.363 176.600 -0.020 0.000 0.985 143 E CA 0.480 56.870 56.400 -0.015 0.000 0.801 143 E CB -0.385 29.306 29.700 -0.015 0.000 0.750 143 E HN 0.158 nan 8.360 nan 0.000 0.452 144 I N 0.471 121.027 120.570 -0.022 0.000 2.493 144 I HA -0.169 4.001 4.170 0.000 0.000 0.254 144 I C 1.792 177.892 176.117 -0.029 0.000 1.160 144 I CA 1.036 62.318 61.300 -0.029 0.000 1.445 144 I CB -0.386 37.596 38.000 -0.031 0.000 1.086 144 I HN 0.245 nan 8.210 nan 0.000 0.433 145 L N -0.163 121.046 121.223 -0.023 0.000 2.179 145 L HA -0.124 4.216 4.340 0.000 0.000 0.208 145 L C 2.660 179.521 176.870 -0.016 0.000 1.096 145 L CA 0.607 55.435 54.840 -0.020 0.000 0.779 145 L CB -0.549 41.501 42.059 -0.016 0.000 0.922 145 L HN 0.175 nan 8.230 nan 0.000 0.443 146 R N 0.765 121.257 120.500 -0.014 0.000 2.081 146 R HA -0.152 4.188 4.340 0.000 0.000 0.235 146 R C 2.287 178.580 176.300 -0.011 0.000 1.131 146 R CA 1.376 57.471 56.100 -0.009 0.000 0.960 146 R CB -0.167 30.128 30.300 -0.008 0.000 0.856 146 R HN 0.298 nan 8.270 nan 0.000 0.436 147 L N 0.767 121.977 121.223 -0.022 0.000 2.093 147 L HA -0.158 4.182 4.340 0.000 0.000 0.208 147 L C 2.725 179.573 176.870 -0.038 0.000 1.085 147 L CA 1.497 56.316 54.840 -0.035 0.000 0.755 147 L CB -0.510 41.519 42.059 -0.051 0.000 0.904 147 L HN 0.250 nan 8.230 nan 0.000 0.435 148 K N 0.548 120.929 120.400 -0.032 0.000 2.032 148 K HA -0.172 4.148 4.320 0.000 0.000 0.209 148 K C 2.059 178.654 176.600 -0.009 0.000 1.048 148 K CA 1.685 57.957 56.287 -0.026 0.000 0.927 148 K CB -0.376 32.108 32.500 -0.026 0.000 0.712 148 K HN 0.302 nan 8.250 nan 0.000 0.441 149 G N 1.322 110.120 108.800 -0.004 0.000 2.408 149 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 149 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 149 G C 1.421 176.334 174.900 0.022 0.000 1.150 149 G CA 0.734 45.838 45.100 0.007 0.000 0.776 149 G HN 0.319 nan 8.290 nan 0.000 0.542 150 L N 0.226 121.462 121.223 0.022 0.000 2.046 150 L HA 0.118 4.458 4.340 0.000 0.000 0.208 150 L C 2.803 179.720 176.870 0.079 0.000 1.077 150 L CA 1.664 56.533 54.840 0.047 0.000 0.747 150 L CB -0.267 41.816 42.059 0.040 0.000 0.896 150 L HN 0.211 nan 8.230 nan 0.000 0.432 151 M N -0.889 118.737 119.600 0.042 0.000 2.200 151 M HA -0.142 4.338 4.480 0.000 0.000 0.265 151 M C 1.848 178.232 176.300 0.140 0.000 1.066 151 M CA 1.149 56.503 55.300 0.091 0.000 1.127 151 M CB -0.418 32.136 32.600 -0.076 0.000 1.379 151 M HN 0.315 nan 8.290 nan 0.000 0.420 152 N N 0.130 118.873 118.700 0.073 0.000 2.188 152 N HA -0.084 4.656 4.740 0.000 0.000 0.184 152 N C 1.749 177.292 175.510 0.055 0.000 1.018 152 N CA 1.393 54.479 53.050 0.060 0.000 0.858 152 N CB -0.346 38.158 38.487 0.030 0.000 0.989 152 N HN 0.203 nan 8.380 nan 0.000 0.426 153 S N 0.992 116.724 115.700 0.054 0.000 2.368 153 S HA 0.058 4.528 4.470 0.000 0.000 0.224 153 S C 2.076 176.704 174.600 0.047 0.000 1.029 153 S CA 0.564 58.790 58.200 0.043 0.000 0.988 153 S CB -0.095 63.132 63.200 0.045 0.000 0.838 153 S HN 0.276 nan 8.310 nan 0.000 0.462 154 I N 1.152 121.771 120.570 0.082 0.000 2.394 154 I HA -0.129 4.041 4.170 0.000 0.000 0.251 154 I C 1.998 178.093 176.117 -0.038 0.000 1.136 154 I CA 0.914 62.241 61.300 0.045 0.000 1.425 154 I CB -0.303 37.765 38.000 0.113 0.000 1.079 154 I HN 0.223 nan 8.210 nan 0.000 0.425 155 L N 0.454 121.692 121.223 0.026 0.000 2.093 155 L HA -0.160 4.180 4.340 0.000 0.000 0.208 155 L C 2.856 179.719 176.870 -0.010 0.000 1.085 155 L CA 1.167 56.008 54.840 0.001 0.000 0.755 155 L CB -0.548 41.564 42.059 0.088 0.000 0.904 155 L HN 0.231 nan 8.230 nan 0.000 0.435 156 A N -0.648 122.171 122.820 -0.002 0.000 1.858 156 A HA -0.251 4.069 4.320 0.000 0.000 0.216 156 A C 2.206 179.764 177.584 -0.043 0.000 1.190 156 A CA 1.487 53.508 52.037 -0.027 0.000 0.617 156 A CB -0.505 18.485 19.000 -0.018 0.000 0.827 156 A HN 0.424 nan 8.150 nan 0.000 0.443 157 Q N -0.568 119.213 119.800 -0.032 0.000 2.096 157 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 157 Q C 1.846 177.813 176.000 -0.056 0.000 0.982 157 Q CA 1.573 57.355 55.803 -0.035 0.000 0.850 157 Q CB -0.281 28.449 28.738 -0.014 0.000 0.901 157 Q HN 0.632 nan 8.270 nan 0.000 0.422 158 N N 0.092 118.742 118.700 -0.083 0.000 2.188 158 N HA -0.110 4.630 4.740 0.000 0.000 0.184 158 N C 1.798 177.255 175.510 -0.088 0.000 1.018 158 N CA 1.685 54.670 53.050 -0.109 0.000 0.858 158 N CB -0.160 38.215 38.487 -0.186 0.000 0.989 158 N HN 0.241 nan 8.380 nan 0.000 0.426 159 S N -2.024 113.631 115.700 -0.075 0.000 2.492 159 S HA 0.317 4.787 4.470 0.000 0.000 0.218 159 S C 1.514 176.044 174.600 -0.115 0.000 1.016 159 S CA 0.631 58.783 58.200 -0.080 0.000 0.916 159 S CB 0.645 63.807 63.200 -0.063 0.000 0.791 159 S HN 0.383 nan 8.310 nan 0.000 0.513 160 G N 0.657 109.396 108.800 -0.103 0.000 2.213 160 G HA2 -0.204 3.756 3.960 0.000 0.000 0.236 160 G HA3 -0.204 3.756 3.960 0.000 0.000 0.236 160 G C 0.007 174.835 174.900 -0.121 0.000 0.991 160 G CA 0.035 45.076 45.100 -0.099 0.000 0.629 160 G HN 0.504 nan 8.290 nan 0.000 0.517 161 Q N 1.194 120.893 119.800 -0.169 0.000 2.382 161 Q HA 0.554 4.894 4.340 0.000 0.000 0.229 161 Q C 0.970 176.905 176.000 -0.108 0.000 1.006 161 Q CA 0.433 56.126 55.803 -0.184 0.000 0.916 161 Q CB 1.078 29.629 28.738 -0.310 0.000 1.235 161 Q HN 0.845 nan 8.270 nan 0.000 0.512 162 S N -0.244 115.403 115.700 -0.089 0.000 2.592 162 S HA 0.161 4.631 4.470 0.000 0.000 0.271 162 S C 1.168 175.742 174.600 -0.042 0.000 1.326 162 S CA -0.714 57.453 58.200 -0.055 0.000 1.024 162 S CB 0.534 63.706 63.200 -0.046 0.000 0.921 162 S HN 0.706 nan 8.310 nan 0.000 0.527 163 L N 0.439 121.646 121.223 -0.027 0.000 2.081 163 L HA -0.161 4.179 4.340 0.000 0.000 0.212 163 L C 2.252 179.112 176.870 -0.017 0.000 1.080 163 L CA 1.842 56.673 54.840 -0.015 0.000 0.754 163 L CB -0.479 41.576 42.059 -0.008 0.000 0.893 163 L HN 0.756 nan 8.230 nan 0.000 0.433 164 E N -0.278 119.909 120.200 -0.022 0.000 2.051 164 E HA -0.292 4.058 4.350 0.000 0.000 0.192 164 E C 2.018 178.600 176.600 -0.030 0.000 0.991 164 E CA 1.425 57.811 56.400 -0.023 0.000 0.799 164 E CB -0.279 29.408 29.700 -0.022 0.000 0.748 164 E HN 0.461 nan 8.360 nan 0.000 0.449 165 Q N 0.110 119.888 119.800 -0.037 0.000 2.084 165 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 165 Q C 1.864 177.844 176.000 -0.033 0.000 0.978 165 Q CA 1.221 56.999 55.803 -0.043 0.000 0.844 165 Q CB -0.144 28.555 28.738 -0.065 0.000 0.898 165 Q HN 0.223 nan 8.270 nan 0.000 0.426 166 I N 0.307 120.869 120.570 -0.014 0.000 2.252 166 I HA -0.179 3.991 4.170 0.000 0.000 0.245 166 I C 2.159 178.262 176.117 -0.023 0.000 1.102 166 I CA 1.347 62.656 61.300 0.014 0.000 1.385 166 I CB -1.731 36.288 38.000 0.033 0.000 1.064 166 I HN 0.312 nan 8.210 nan 0.000 0.414 167 A N 0.956 123.762 122.820 -0.023 0.000 1.902 167 A HA -0.211 4.109 4.320 0.000 0.000 0.217 167 A C 2.377 179.933 177.584 -0.046 0.000 1.181 167 A CA 1.516 53.537 52.037 -0.027 0.000 0.623 167 A CB -0.427 18.561 19.000 -0.019 0.000 0.818 167 A HN 0.357 nan 8.150 nan 0.000 0.443 168 K N -0.375 119.990 120.400 -0.059 0.000 2.001 168 K HA -0.122 4.198 4.320 0.000 0.000 0.208 168 K C 1.433 177.952 176.600 -0.135 0.000 1.048 168 K CA 1.424 57.667 56.287 -0.073 0.000 0.932 168 K CB -0.292 32.171 32.500 -0.063 0.000 0.715 168 K HN 0.343 nan 8.250 nan 0.000 0.437 169 D N 0.206 120.466 120.400 -0.234 0.000 2.263 169 D HA -0.100 4.540 4.640 0.000 0.000 0.208 169 D C 1.637 177.712 176.300 -0.374 0.000 0.971 169 D CA 1.389 55.066 54.000 -0.538 0.000 0.867 169 D CB -0.106 40.198 40.800 -0.826 0.000 0.929 169 D HN 0.376 nan 8.370 nan 0.000 0.492 170 T N -2.748 111.713 114.554 -0.154 0.000 3.105 170 T HA 0.030 4.380 4.350 0.000 0.000 0.253 170 T C 1.288 175.987 174.700 -0.002 0.000 1.047 170 T CA -0.164 61.913 62.100 -0.038 0.000 0.944 170 T CB 0.519 69.390 68.868 0.004 0.000 1.016 170 T HN -0.234 nan 8.240 nan 0.000 0.544 171 D N 1.958 122.344 120.400 -0.023 0.000 2.116 171 D HA -0.064 4.576 4.640 0.000 0.000 0.193 171 D C 1.073 177.380 176.300 0.013 0.000 0.998 171 D CA 1.272 55.267 54.000 -0.009 0.000 0.836 171 D CB 0.261 41.056 40.800 -0.009 0.000 0.951 171 D HN 0.485 nan 8.370 nan 0.000 0.449 172 R N -0.594 119.936 120.500 0.049 0.000 2.905 172 R HA 0.287 4.627 4.340 0.000 0.000 0.260 172 R C -1.052 175.338 176.300 0.150 0.000 1.086 172 R CA -0.911 55.240 56.100 0.085 0.000 0.978 172 R CB 0.823 31.177 30.300 0.089 0.000 1.215 172 R HN -0.077 nan 8.270 nan 0.000 0.480 173 D N 1.274 121.783 120.400 0.181 0.000 2.531 173 D HA -0.053 4.587 4.640 0.000 0.000 0.239 173 D C -0.945 175.476 176.300 0.201 0.000 1.144 173 D CA 1.039 55.136 54.000 0.161 0.000 0.869 173 D CB 0.139 41.075 40.800 0.227 0.000 1.160 173 D HN 0.165 nan 8.370 nan 0.000 0.484 174 F N 4.000 123.869 119.950 -0.135 0.000 2.443 174 F HA 0.250 4.777 4.527 0.000 0.000 0.369 174 F C -1.184 174.494 175.800 -0.203 0.000 1.090 174 F CA -0.883 57.054 58.000 -0.104 0.000 1.129 174 F CB 0.117 39.041 39.000 -0.128 0.000 1.367 174 F HN 0.167 nan 8.300 nan 0.000 0.465 175 Y N 6.061 126.177 120.300 -0.306 0.000 2.301 175 Y HA 0.606 5.156 4.550 -0.000 0.000 0.325 175 Y C 0.478 176.118 175.900 -0.433 0.000 1.203 175 Y CA -0.410 57.521 58.100 -0.283 0.000 1.255 175 Y CB 1.257 39.616 38.460 -0.168 0.000 1.232 175 Y HN 0.568 nan 8.280 nan 0.000 0.501 176 M N 0.100 119.608 119.600 -0.153 0.000 2.603 176 M HA 0.620 5.100 4.480 0.000 0.000 0.275 176 M C -1.149 175.107 176.300 -0.073 0.000 1.226 176 M CA -0.979 54.211 55.300 -0.183 0.000 0.870 176 M CB 1.999 34.428 32.600 -0.285 0.000 1.716 176 M HN 0.497 nan 8.290 nan 0.000 0.482 177 S N 1.098 116.764 115.700 -0.057 0.000 2.655 177 S HA 0.708 5.178 4.470 0.000 0.000 0.265 177 S C 1.097 175.682 174.600 -0.025 0.000 1.240 177 S CA -0.174 58.010 58.200 -0.027 0.000 0.986 177 S CB 1.272 64.457 63.200 -0.025 0.000 0.985 177 S HN 1.010 nan 8.310 nan 0.000 0.562 178 A N 1.080 123.888 122.820 -0.020 0.000 1.883 178 A HA -0.147 4.173 4.320 0.000 0.000 0.217 178 A C 2.150 179.731 177.584 -0.006 0.000 1.186 178 A CA 1.974 54.004 52.037 -0.012 0.000 0.624 178 A CB -1.086 17.903 19.000 -0.018 0.000 0.822 178 A HN 0.942 nan 8.150 nan 0.000 0.444 179 K N -0.212 120.179 120.400 -0.014 0.000 2.063 179 K HA -0.220 4.100 4.320 0.000 0.000 0.208 179 K C 1.919 178.529 176.600 0.017 0.000 1.048 179 K CA 1.839 58.125 56.287 -0.002 0.000 0.928 179 K CB -0.199 32.295 32.500 -0.010 0.000 0.713 179 K HN 0.671 nan 8.250 nan 0.000 0.442 180 E N -0.072 120.134 120.200 0.010 0.000 2.047 180 E HA -0.166 4.184 4.350 0.000 0.000 0.191 180 E C 2.027 178.671 176.600 0.073 0.000 0.987 180 E CA 0.990 57.409 56.400 0.032 0.000 0.799 180 E CB -0.148 29.542 29.700 -0.017 0.000 0.752 180 E HN 0.427 nan 8.360 nan 0.000 0.449 181 A N 1.920 124.761 122.820 0.035 0.000 1.940 181 A HA -0.239 4.081 4.320 0.000 0.000 0.219 181 A C 2.102 179.745 177.584 0.098 0.000 1.176 181 A CA 1.467 53.541 52.037 0.061 0.000 0.631 181 A CB -0.380 18.625 19.000 0.008 0.000 0.814 181 A HN 0.020 nan 8.150 nan 0.000 0.446 182 K N -0.151 120.283 120.400 0.056 0.000 2.057 182 K HA -0.135 4.185 4.320 0.000 0.000 0.206 182 K C 1.757 178.389 176.600 0.054 0.000 1.050 182 K CA 1.635 57.944 56.287 0.038 0.000 0.935 182 K CB -0.186 32.325 32.500 0.019 0.000 0.715 182 K HN 0.622 nan 8.250 nan 0.000 0.439 183 E N -0.838 119.406 120.200 0.073 0.000 2.268 183 E HA -0.183 4.167 4.350 0.000 0.000 0.195 183 E C 1.620 178.282 176.600 0.103 0.000 0.995 183 E CA 0.750 57.193 56.400 0.071 0.000 0.836 183 E CB -0.056 29.687 29.700 0.072 0.000 0.763 183 E HN 0.314 nan 8.360 nan 0.000 0.491 184 Y N -0.300 120.012 120.300 0.021 0.000 2.395 184 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 184 Y C 1.599 177.502 175.900 0.006 0.000 1.123 184 Y CA 1.517 59.638 58.100 0.035 0.000 1.227 184 Y CB 0.585 39.088 38.460 0.073 0.000 1.012 184 Y HN 0.083 nan 8.280 nan 0.000 0.552 185 G N -1.015 107.837 108.800 0.086 0.000 2.192 185 G HA2 -0.238 3.722 3.960 0.000 0.000 0.193 185 G HA3 -0.238 3.722 3.960 0.000 0.000 0.193 185 G C 0.945 175.859 174.900 0.023 0.000 0.999 185 G CA 0.260 45.359 45.100 -0.002 0.000 0.659 185 G HN 0.344 nan 8.290 nan 0.000 0.503 186 L N 0.568 121.853 121.223 0.104 0.000 2.217 186 L HA 0.314 4.654 4.340 0.000 0.000 0.211 186 L C 1.620 178.471 176.870 -0.031 0.000 1.107 186 L CA 1.535 56.403 54.840 0.046 0.000 0.783 186 L CB -0.283 41.824 42.059 0.081 0.000 0.919 186 L HN 0.630 nan 8.230 nan 0.000 0.442 187 I N -6.424 114.126 120.570 -0.034 0.000 3.174 187 I HA 0.362 4.532 4.170 0.000 0.000 0.313 187 I C -0.194 175.861 176.117 -0.103 0.000 1.155 187 I CA -0.847 60.398 61.300 -0.091 0.000 0.977 187 I CB 1.741 39.699 38.000 -0.069 0.000 1.248 187 I HN -0.261 nan 8.210 nan 0.000 0.453 188 D N 0.836 121.124 120.400 -0.185 0.000 2.269 188 D HA 0.079 4.719 4.640 0.000 0.000 0.220 188 D C 0.193 176.442 176.300 -0.085 0.000 0.962 188 D CA 1.191 55.092 54.000 -0.164 0.000 0.884 188 D CB 0.572 41.211 40.800 -0.268 0.000 1.023 188 D HN 0.515 nan 8.370 nan 0.000 0.484 189 K N 0.473 120.837 120.400 -0.060 0.000 2.508 189 K HA 0.421 4.741 4.320 0.000 0.000 0.260 189 K C -1.712 174.981 176.600 0.155 0.000 0.949 189 K CA -0.567 55.775 56.287 0.092 0.000 0.834 189 K CB 2.798 35.423 32.500 0.208 0.000 1.365 189 K HN -0.307 nan 8.250 nan 0.000 0.437 190 V N 4.629 124.605 119.914 0.104 0.000 2.328 190 V HA 0.299 4.419 4.120 0.000 0.000 0.278 190 V C -0.099 176.034 176.094 0.066 0.000 1.021 190 V CA -0.877 61.469 62.300 0.077 0.000 0.838 190 V CB 0.983 32.819 31.823 0.022 0.000 0.999 190 V HN 0.677 nan 8.190 nan 0.000 0.447 191 L N 5.684 126.945 121.223 0.063 0.000 2.477 191 L HA 0.159 4.499 4.340 0.000 0.000 0.272 191 L C 0.900 177.772 176.870 0.003 0.000 1.157 191 L CA 0.067 54.915 54.840 0.013 0.000 0.889 191 L CB 0.148 42.191 42.059 -0.027 0.000 1.158 191 L HN 0.617 nan 8.230 nan 0.000 0.473 192 Q N 0.000 119.800 119.800 0.000 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 192 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481