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 3ktj_1_C DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKDR IIMLGSAIDD NVANSIVSQL LFLAAEDPEK EISLYINSPG DATA SEQUENCE GSITAGMAIY DTMQFIKPKV STICIGMAAS MGAFLLAAGE KGKRYALPNS DATA SEQUENCE EVMIHQPLGG AQGQATEIEI AAKRILLLRD KLNKVLAERT GQPLEVIERD DATA SEQUENCE TDRDNFKSAE EALEYGLIDK ILTH 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.281 176.300 -0.031 0.000 2.045 18 D CA 0.000 54.006 54.000 0.011 0.000 0.868 18 D CB 0.000 40.841 40.800 0.069 0.000 0.688 19 I N 1.217 121.710 120.570 -0.128 0.000 2.761 19 I HA 0.076 4.246 4.170 0.001 0.000 0.261 19 I C 0.712 176.687 176.117 -0.237 0.000 1.198 19 I CA 1.310 62.472 61.300 -0.229 0.000 1.482 19 I CB -0.261 37.512 38.000 -0.379 0.000 1.100 19 I HN 0.465 nan 8.210 nan 0.000 0.445 20 Y N -0.404 119.916 120.300 0.033 0.000 2.517 20 Y HA 0.129 4.679 4.550 0.001 0.000 0.281 20 Y C 2.571 178.489 175.900 0.030 0.000 1.125 20 Y CA 0.636 58.758 58.100 0.038 0.000 1.283 20 Y CB -0.752 37.729 38.460 0.035 0.000 1.042 20 Y HN 0.054 nan 8.280 nan 0.000 0.547 21 S N -0.108 115.674 115.700 0.136 0.000 2.474 21 S HA -0.134 4.336 4.470 0.001 0.000 0.235 21 S C 1.991 176.633 174.600 0.070 0.000 0.997 21 S CA 1.051 59.302 58.200 0.086 0.000 0.949 21 S CB -0.071 63.160 63.200 0.052 0.000 0.766 21 S HN 0.313 nan 8.310 nan 0.000 0.517 22 R N 1.339 121.875 120.500 0.059 0.000 2.156 22 R HA 0.298 4.639 4.340 0.001 0.000 0.207 22 R C 1.716 178.058 176.300 0.069 0.000 1.040 22 R CA 0.812 56.941 56.100 0.048 0.000 1.013 22 R CB -0.587 29.725 30.300 0.020 0.000 0.931 22 R HN 0.336 nan 8.270 nan 0.000 0.465 23 L N 0.320 121.602 121.223 0.099 0.000 2.313 23 L HA 0.009 4.349 4.340 0.001 0.000 0.214 23 L C 1.848 178.778 176.870 0.100 0.000 1.119 23 L CA 0.375 55.288 54.840 0.120 0.000 0.809 23 L CB -0.291 41.886 42.059 0.197 0.000 0.933 23 L HN 0.215 nan 8.230 nan 0.000 0.449 24 L N 0.131 121.419 121.223 0.109 0.000 2.095 24 L HA -0.106 4.234 4.340 0.001 0.000 0.204 24 L C 2.350 179.284 176.870 0.106 0.000 1.080 24 L CA 1.584 56.485 54.840 0.103 0.000 0.759 24 L CB -0.397 41.728 42.059 0.109 0.000 0.914 24 L HN -0.043 nan 8.230 nan 0.000 0.439 25 K N 0.008 120.467 120.400 0.098 0.000 2.366 25 K HA -0.186 4.135 4.320 0.001 0.000 0.202 25 K C 0.393 177.033 176.600 0.066 0.000 1.045 25 K CA 1.621 57.961 56.287 0.088 0.000 0.934 25 K CB -0.303 32.238 32.500 0.069 0.000 0.746 25 K HN 0.447 nan 8.250 nan 0.000 0.470 26 D N -1.038 119.399 120.400 0.060 0.000 2.599 26 D HA 0.204 4.845 4.640 0.001 0.000 0.249 26 D C -0.890 175.428 176.300 0.031 0.000 1.313 26 D CA -0.082 53.944 54.000 0.043 0.000 0.815 26 D CB 0.398 41.225 40.800 0.046 0.000 1.077 26 D HN 0.071 nan 8.370 nan 0.000 0.492 27 R N 0.119 120.639 120.500 0.034 0.000 3.322 27 R HA -0.144 4.197 4.340 0.001 0.000 0.266 27 R C -0.779 175.504 176.300 -0.028 0.000 1.072 27 R CA 0.473 56.581 56.100 0.012 0.000 0.715 27 R CB -2.297 28.002 30.300 -0.002 0.000 1.199 27 R HN 0.277 nan 8.270 nan 0.000 0.421 28 I N 1.271 121.823 120.570 -0.030 0.000 2.478 28 I HA 0.442 4.613 4.170 0.001 0.000 0.287 28 I C 0.237 176.302 176.117 -0.088 0.000 1.042 28 I CA -0.823 60.399 61.300 -0.130 0.000 1.067 28 I CB 1.827 39.762 38.000 -0.109 0.000 1.233 28 I HN 0.051 nan 8.210 nan 0.000 0.431 29 I N 6.109 126.590 120.570 -0.148 0.000 2.441 29 I HA 0.402 4.573 4.170 0.001 0.000 0.295 29 I C -0.307 175.761 176.117 -0.083 0.000 0.994 29 I CA -0.670 60.581 61.300 -0.081 0.000 1.144 29 I CB 1.818 39.785 38.000 -0.054 0.000 1.314 29 I HN 0.403 nan 8.210 nan 0.000 0.445 30 M N 7.010 126.568 119.600 -0.069 0.000 2.103 30 M HA 0.268 4.748 4.480 0.001 0.000 0.350 30 M C -0.942 175.308 176.300 -0.082 0.000 1.100 30 M CA -0.843 54.424 55.300 -0.054 0.000 1.042 30 M CB 0.919 33.403 32.600 -0.193 0.000 1.368 30 M HN 0.336 nan 8.290 nan 0.000 0.404 31 L N 4.472 125.694 121.223 -0.003 0.000 2.358 31 L HA 0.525 4.865 4.340 0.001 0.000 0.274 31 L C 0.461 177.342 176.870 0.018 0.000 1.136 31 L CA 0.324 55.163 54.840 -0.001 0.000 0.970 31 L CB 0.318 42.394 42.059 0.028 0.000 1.314 31 L HN 0.714 nan 8.230 nan 0.000 0.427 32 G N 2.491 111.284 108.800 -0.011 0.000 4.975 32 G HA2 0.513 4.473 3.960 0.001 0.000 0.312 32 G HA3 0.513 4.473 3.960 0.001 0.000 0.312 32 G C -0.483 174.424 174.900 0.012 0.000 1.425 32 G CA 0.443 45.552 45.100 0.016 0.000 1.076 32 G HN 0.747 nan 8.290 nan 0.000 0.586 33 S N -1.211 114.497 115.700 0.014 0.000 2.643 33 S HA 0.740 5.210 4.470 0.001 0.000 0.266 33 S C -0.114 174.496 174.600 0.018 0.000 1.130 33 S CA -0.238 57.970 58.200 0.014 0.000 0.817 33 S CB 0.814 64.016 63.200 0.004 0.000 1.107 33 S HN 1.378 nan 8.310 nan 0.000 0.471 34 A N 0.661 123.491 122.820 0.018 0.000 2.520 34 A HA 0.520 4.840 4.320 0.001 0.000 0.235 34 A C 0.183 177.776 177.584 0.015 0.000 1.065 34 A CA -0.229 51.819 52.037 0.019 0.000 0.764 34 A CB -0.675 18.336 19.000 0.018 0.000 1.002 34 A HN 0.779 nan 8.150 nan 0.000 0.502 35 I N 2.986 123.567 120.570 0.017 0.000 2.291 35 I HA 0.257 4.428 4.170 0.001 0.000 0.290 35 I C -0.343 175.780 176.117 0.009 0.000 1.050 35 I CA -0.406 60.903 61.300 0.015 0.000 1.245 35 I CB 0.503 38.517 38.000 0.022 0.000 1.405 35 I HN 0.815 nan 8.210 nan 0.000 0.478 36 D N 3.649 124.052 120.400 0.006 0.000 2.585 36 D HA 0.215 4.855 4.640 0.001 0.000 0.254 36 D C 0.219 176.519 176.300 0.001 0.000 1.067 36 D CA -0.557 53.444 54.000 0.002 0.000 1.090 36 D CB 1.011 41.812 40.800 0.001 0.000 1.408 36 D HN 0.170 nan 8.370 nan 0.000 0.554 37 D N -0.166 120.233 120.400 -0.002 0.000 2.103 37 D HA -0.183 4.458 4.640 0.001 0.000 0.190 37 D C 1.544 177.842 176.300 -0.003 0.000 0.997 37 D CA 1.218 55.216 54.000 -0.003 0.000 0.833 37 D CB -0.280 40.517 40.800 -0.005 0.000 0.961 37 D HN 0.365 nan 8.370 nan 0.000 0.447 38 N N 0.240 118.937 118.700 -0.005 0.000 2.037 38 N HA -0.149 4.591 4.740 0.001 0.000 0.196 38 N C 2.041 177.545 175.510 -0.009 0.000 1.034 38 N CA 1.027 54.073 53.050 -0.008 0.000 0.861 38 N CB -0.502 37.980 38.487 -0.008 0.000 1.039 38 N HN 0.098 nan 8.380 nan 0.000 0.427 39 V N 1.652 121.561 119.914 -0.008 0.000 2.295 39 V HA -0.185 3.935 4.120 0.001 0.000 0.246 39 V C 2.461 178.552 176.094 -0.005 0.000 1.049 39 V CA 1.788 64.082 62.300 -0.011 0.000 1.024 39 V CB -0.977 30.842 31.823 -0.007 0.000 0.648 39 V HN 0.321 nan 8.190 nan 0.000 0.447 40 A N 0.272 123.093 122.820 0.002 0.000 2.019 40 A HA -0.211 4.110 4.320 0.001 0.000 0.219 40 A C 1.988 179.574 177.584 0.004 0.000 1.164 40 A CA 1.993 54.036 52.037 0.010 0.000 0.644 40 A CB -0.575 18.434 19.000 0.015 0.000 0.805 40 A HN 0.599 nan 8.150 nan 0.000 0.449 41 N N -0.775 117.923 118.700 -0.003 0.000 2.376 41 N HA -0.036 4.704 4.740 0.001 0.000 0.177 41 N C 1.873 177.377 175.510 -0.011 0.000 1.024 41 N CA 1.219 54.265 53.050 -0.008 0.000 0.893 41 N CB -0.196 38.285 38.487 -0.011 0.000 0.980 41 N HN 0.438 nan 8.380 nan 0.000 0.439 42 S N 0.473 116.164 115.700 -0.014 0.000 2.371 42 S HA 0.147 4.617 4.470 0.001 0.000 0.224 42 S C 1.841 176.431 174.600 -0.017 0.000 1.029 42 S CA 0.362 58.550 58.200 -0.021 0.000 0.978 42 S CB -0.079 63.103 63.200 -0.030 0.000 0.833 42 S HN 0.173 nan 8.310 nan 0.000 0.466 43 I N 1.190 121.754 120.570 -0.011 0.000 2.493 43 I HA -0.090 4.080 4.170 0.001 0.000 0.254 43 I C 2.081 178.203 176.117 0.009 0.000 1.160 43 I CA 0.676 61.974 61.300 -0.003 0.000 1.445 43 I CB -0.203 37.800 38.000 0.003 0.000 1.086 43 I HN 0.218 nan 8.210 nan 0.000 0.433 44 V N 0.014 119.933 119.914 0.008 0.000 2.379 44 V HA -0.215 3.906 4.120 0.001 0.000 0.245 44 V C 2.484 178.588 176.094 0.017 0.000 1.044 44 V CA 1.850 64.156 62.300 0.010 0.000 1.036 44 V CB -0.416 31.406 31.823 -0.001 0.000 0.664 44 V HN 0.358 nan 8.190 nan 0.000 0.453 45 S N -0.183 115.523 115.700 0.010 0.000 2.359 45 S HA -0.313 4.157 4.470 0.001 0.000 0.224 45 S C 1.982 176.615 174.600 0.054 0.000 1.035 45 S CA 1.881 60.091 58.200 0.017 0.000 1.018 45 S CB -0.363 62.829 63.200 -0.013 0.000 0.876 45 S HN 0.682 nan 8.310 nan 0.000 0.448 46 Q N 0.668 120.494 119.800 0.044 0.000 2.050 46 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 46 Q C 2.300 178.378 176.000 0.131 0.000 0.980 46 Q CA 1.138 56.995 55.803 0.090 0.000 0.840 46 Q CB -0.480 28.286 28.738 0.046 0.000 0.898 46 Q HN 0.450 nan 8.270 nan 0.000 0.424 47 L N 0.522 121.791 121.223 0.077 0.000 1.990 47 L HA -0.262 4.079 4.340 0.001 0.000 0.213 47 L C 2.412 179.333 176.870 0.086 0.000 1.072 47 L CA 1.231 56.110 54.840 0.066 0.000 0.755 47 L CB -0.594 41.491 42.059 0.045 0.000 0.889 47 L HN 0.271 nan 8.230 nan 0.000 0.432 48 L N -1.472 119.809 121.223 0.097 0.000 2.042 48 L HA -0.267 4.074 4.340 0.001 0.000 0.210 48 L C 2.584 179.534 176.870 0.133 0.000 1.076 48 L CA 1.297 56.201 54.840 0.106 0.000 0.749 48 L CB -0.634 41.477 42.059 0.087 0.000 0.893 48 L HN 0.183 nan 8.230 nan 0.000 0.432 49 F N 0.750 120.707 119.950 0.012 0.000 2.134 49 F HA -0.208 4.319 4.527 0.001 0.000 0.299 49 F C 2.184 177.990 175.800 0.010 0.000 1.097 49 F CA 1.517 59.524 58.000 0.010 0.000 1.264 49 F CB -0.198 38.805 39.000 0.006 0.000 1.001 49 F HN -0.124 nan 8.300 nan 0.000 0.479 50 L N -0.339 120.876 121.223 -0.013 0.000 2.156 50 L HA -0.107 4.233 4.340 0.001 0.000 0.208 50 L C 2.668 179.465 176.870 -0.120 0.000 1.095 50 L CA 0.964 55.733 54.840 -0.119 0.000 0.770 50 L CB -1.142 40.920 42.059 0.005 0.000 0.914 50 L HN 0.224 nan 8.230 nan 0.000 0.439 51 A N -0.067 122.720 122.820 -0.056 0.000 2.066 51 A HA 0.012 4.333 4.320 0.001 0.000 0.218 51 A C 2.467 180.009 177.584 -0.071 0.000 1.157 51 A CA 1.373 53.386 52.037 -0.041 0.000 0.670 51 A CB -0.338 18.670 19.000 0.014 0.000 0.804 51 A HN 0.379 nan 8.150 nan 0.000 0.453 52 A N -0.107 122.644 122.820 -0.115 0.000 1.855 52 A HA -0.053 4.268 4.320 0.001 0.000 0.213 52 A C 1.854 179.318 177.584 -0.199 0.000 1.195 52 A CA 1.210 53.167 52.037 -0.134 0.000 0.610 52 A CB -0.461 18.466 19.000 -0.121 0.000 0.837 52 A HN 0.515 nan 8.150 nan 0.000 0.444 53 E N -0.833 119.157 120.200 -0.350 0.000 2.267 53 E HA -0.136 4.215 4.350 0.001 0.000 0.197 53 E C -0.564 175.936 176.600 -0.166 0.000 0.998 53 E CA 1.160 57.379 56.400 -0.302 0.000 0.830 53 E CB 0.007 29.461 29.700 -0.411 0.000 0.751 53 E HN 0.565 nan 8.360 nan 0.000 0.491 54 D N -1.941 118.376 120.400 -0.139 0.000 2.301 54 D HA 0.017 4.657 4.640 0.001 0.000 0.187 54 D C -2.501 173.756 176.300 -0.073 0.000 1.264 54 D CA -0.844 53.103 54.000 -0.088 0.000 0.849 54 D CB 1.154 41.910 40.800 -0.073 0.000 1.828 54 D HN -0.257 nan 8.370 nan 0.000 0.526 55 P HA 0.071 nan 4.420 nan 0.000 0.253 55 P C 0.258 177.530 177.300 -0.047 0.000 1.281 55 P CA 0.288 63.357 63.100 -0.052 0.000 0.792 55 P CB 0.694 32.364 31.700 -0.050 0.000 1.193 56 E N 0.108 120.283 120.200 -0.043 0.000 2.121 56 E HA 0.082 4.433 4.350 0.001 0.000 0.194 56 E C 0.687 177.269 176.600 -0.030 0.000 0.940 56 E CA 0.344 56.722 56.400 -0.035 0.000 0.884 56 E CB -0.492 29.190 29.700 -0.030 0.000 0.874 56 E HN 0.143 nan 8.360 nan 0.000 0.471 57 K N 2.722 123.105 120.400 -0.029 0.000 2.561 57 K HA -0.080 4.240 4.320 0.001 0.000 0.280 57 K C 0.761 177.349 176.600 -0.021 0.000 0.975 57 K CA 0.361 56.635 56.287 -0.022 0.000 1.024 57 K CB 0.169 32.655 32.500 -0.023 0.000 0.883 57 K HN 0.322 nan 8.250 nan 0.000 0.496 58 E N 2.232 122.425 120.200 -0.012 0.000 2.376 58 E HA 0.365 4.715 4.350 0.001 0.000 0.254 58 E C -0.399 176.192 176.600 -0.015 0.000 1.213 58 E CA -0.528 55.865 56.400 -0.013 0.000 0.945 58 E CB 0.654 30.352 29.700 -0.002 0.000 1.057 58 E HN 0.408 nan 8.360 nan 0.000 0.479 59 I N 0.939 121.496 120.570 -0.021 0.000 2.545 59 I HA 0.228 4.398 4.170 0.001 0.000 0.292 59 I C -0.825 175.263 176.117 -0.049 0.000 1.040 59 I CA -0.966 60.314 61.300 -0.032 0.000 1.068 59 I CB 2.319 40.303 38.000 -0.027 0.000 1.251 59 I HN 0.429 nan 8.210 nan 0.000 0.424 60 S N 5.674 121.316 115.700 -0.097 0.000 2.449 60 S HA 0.558 5.029 4.470 0.001 0.000 0.310 60 S C -0.749 173.676 174.600 -0.292 0.000 1.096 60 S CA -0.440 57.657 58.200 -0.172 0.000 1.095 60 S CB 1.526 64.595 63.200 -0.219 0.000 1.007 60 S HN 0.395 nan 8.310 nan 0.000 0.474 61 L N 5.037 126.146 121.223 -0.191 0.000 2.295 61 L HA 0.528 4.869 4.340 0.001 0.000 0.281 61 L C -1.748 175.114 176.870 -0.014 0.000 1.018 61 L CA -0.398 54.363 54.840 -0.131 0.000 0.841 61 L CB 0.100 42.141 42.059 -0.029 0.000 1.218 61 L HN 0.499 nan 8.230 nan 0.000 0.424 62 Y N 5.719 126.057 120.300 0.063 0.000 2.336 62 Y HA 0.505 5.055 4.550 0.000 0.000 0.335 62 Y C 0.244 176.175 175.900 0.052 0.000 1.046 62 Y CA -0.922 57.220 58.100 0.069 0.000 1.198 62 Y CB 0.679 39.185 38.460 0.077 0.000 1.182 62 Y HN 0.416 nan 8.280 nan 0.000 0.502 63 I N 3.406 124.110 120.570 0.223 0.000 2.433 63 I HA 0.340 4.511 4.170 0.001 0.000 0.292 63 I C -0.422 175.757 176.117 0.103 0.000 1.001 63 I CA -0.771 60.609 61.300 0.134 0.000 1.119 63 I CB 1.857 39.923 38.000 0.110 0.000 1.289 63 I HN 0.519 nan 8.210 nan 0.000 0.438 64 N N 3.873 122.621 118.700 0.080 0.000 2.751 64 N HA 0.264 5.005 4.740 0.001 0.000 0.238 64 N C -1.629 173.912 175.510 0.051 0.000 1.351 64 N CA -0.169 52.919 53.050 0.062 0.000 0.751 64 N CB 1.206 39.729 38.487 0.060 0.000 1.342 64 N HN 0.642 nan 8.380 nan 0.000 0.540 65 S N 2.031 117.761 115.700 0.048 0.000 2.556 65 S HA 0.646 5.116 4.470 0.001 0.000 0.271 65 S C -2.351 172.270 174.600 0.035 0.000 1.135 65 S CA -1.181 57.043 58.200 0.040 0.000 0.858 65 S CB 1.764 64.988 63.200 0.040 0.000 1.114 65 S HN 0.258 nan 8.310 nan 0.000 0.468 66 P HA 0.302 nan 4.420 nan 0.000 0.235 66 P C 0.919 178.230 177.300 0.019 0.000 1.177 66 P CA 1.173 64.290 63.100 0.027 0.000 0.785 66 P CB -0.001 31.720 31.700 0.035 0.000 0.885 67 G N -1.221 107.594 108.800 0.025 0.000 2.337 67 G HA2 0.331 4.292 3.960 0.001 0.000 0.197 67 G HA3 0.331 4.292 3.960 0.001 0.000 0.197 67 G C -0.280 174.637 174.900 0.028 0.000 1.238 67 G CA -0.160 44.957 45.100 0.028 0.000 1.119 67 G HN 0.578 nan 8.290 nan 0.000 0.514 68 G N -1.615 107.201 108.800 0.025 0.000 2.373 68 G HA2 0.540 4.500 3.960 0.001 0.000 0.250 68 G HA3 0.540 4.500 3.960 0.001 0.000 0.250 68 G C 0.241 175.139 174.900 -0.003 0.000 1.304 68 G CA 0.933 46.041 45.100 0.013 0.000 0.948 68 G HN 2.289 nan 8.290 nan 0.000 0.474 69 S N -0.187 115.507 115.700 -0.009 0.000 2.546 69 S HA 0.193 4.664 4.470 0.001 0.000 0.290 69 S C 1.895 176.471 174.600 -0.040 0.000 1.290 69 S CA 0.285 58.472 58.200 -0.022 0.000 1.069 69 S CB -0.147 63.044 63.200 -0.016 0.000 0.846 69 S HN 0.555 nan 8.310 nan 0.000 0.495 70 I N 4.155 124.687 120.570 -0.063 0.000 2.226 70 I HA -0.166 4.005 4.170 0.001 0.000 0.245 70 I C 2.769 178.836 176.117 -0.083 0.000 1.100 70 I CA 1.657 62.894 61.300 -0.106 0.000 1.374 70 I CB -0.801 37.124 38.000 -0.126 0.000 1.057 70 I HN 0.877 nan 8.210 nan 0.000 0.413 71 T N -0.794 113.730 114.554 -0.051 0.000 2.867 71 T HA -0.051 4.299 4.350 0.001 0.000 0.268 71 T C 1.977 176.672 174.700 -0.008 0.000 1.057 71 T CA 0.930 63.013 62.100 -0.028 0.000 1.136 71 T CB -0.344 68.512 68.868 -0.020 0.000 0.874 71 T HN 0.321 nan 8.240 nan 0.000 0.466 72 A N 1.587 124.403 122.820 -0.008 0.000 1.933 72 A HA 0.280 4.600 4.320 0.001 0.000 0.218 72 A C 2.690 180.290 177.584 0.026 0.000 1.175 72 A CA 1.569 53.610 52.037 0.007 0.000 0.628 72 A CB -1.507 17.495 19.000 0.003 0.000 0.814 72 A HN 0.626 nan 8.150 nan 0.000 0.444 73 G N -1.105 107.708 108.800 0.021 0.000 2.403 73 G HA2 -0.107 3.853 3.960 0.001 0.000 0.216 73 G HA3 -0.107 3.853 3.960 0.001 0.000 0.216 73 G C 1.456 176.428 174.900 0.119 0.000 1.154 73 G CA 1.043 46.179 45.100 0.060 0.000 0.784 73 G HN 0.312 nan 8.290 nan 0.000 0.538 74 M N 1.463 121.109 119.600 0.077 0.000 2.213 74 M HA 0.040 4.521 4.480 0.001 0.000 0.263 74 M C 2.940 179.348 176.300 0.181 0.000 1.062 74 M CA 1.059 56.452 55.300 0.155 0.000 1.105 74 M CB -1.288 31.353 32.600 0.069 0.000 1.385 74 M HN 0.312 nan 8.290 nan 0.000 0.417 75 A N 0.187 123.067 122.820 0.100 0.000 1.978 75 A HA -0.129 4.191 4.320 0.001 0.000 0.220 75 A C 2.229 179.859 177.584 0.076 0.000 1.170 75 A CA 1.401 53.479 52.037 0.068 0.000 0.636 75 A CB -0.738 18.283 19.000 0.035 0.000 0.810 75 A HN 0.508 nan 8.150 nan 0.000 0.448 76 I N -2.754 117.880 120.570 0.106 0.000 2.585 76 I HA -0.093 4.077 4.170 0.001 0.000 0.254 76 I C 2.330 178.525 176.117 0.131 0.000 1.129 76 I CA 0.824 62.183 61.300 0.098 0.000 1.455 76 I CB -0.341 37.718 38.000 0.097 0.000 1.111 76 I HN 0.450 nan 8.210 nan 0.000 0.433 77 Y N 2.286 122.638 120.300 0.088 0.000 2.207 77 Y HA -0.294 4.257 4.550 0.001 0.000 0.287 77 Y C 1.947 177.898 175.900 0.084 0.000 1.156 77 Y CA 1.759 59.924 58.100 0.109 0.000 1.182 77 Y CB -0.251 38.324 38.460 0.192 0.000 0.979 77 Y HN 0.173 nan 8.280 nan 0.000 0.521 78 D N -1.282 119.127 120.400 0.014 0.000 2.194 78 D HA -0.083 4.558 4.640 0.001 0.000 0.204 78 D C 2.070 178.348 176.300 -0.037 0.000 0.964 78 D CA 1.610 55.574 54.000 -0.060 0.000 0.846 78 D CB -0.276 40.556 40.800 0.053 0.000 0.962 78 D HN 0.340 nan 8.370 nan 0.000 0.490 79 T N 0.534 115.083 114.554 -0.008 0.000 2.867 79 T HA -0.043 4.307 4.350 0.001 0.000 0.268 79 T C 2.056 176.777 174.700 0.034 0.000 1.057 79 T CA 0.678 62.791 62.100 0.021 0.000 1.136 79 T CB -0.026 68.849 68.868 0.011 0.000 0.874 79 T HN 0.121 nan 8.240 nan 0.000 0.466 80 M N 0.776 120.357 119.600 -0.032 0.000 2.175 80 M HA -0.088 4.393 4.480 0.001 0.000 0.264 80 M C 2.548 178.802 176.300 -0.077 0.000 1.063 80 M CA 1.219 56.486 55.300 -0.054 0.000 1.119 80 M CB -0.239 32.311 32.600 -0.084 0.000 1.377 80 M HN 0.065 nan 8.290 nan 0.000 0.415 81 Q N -0.603 119.114 119.800 -0.138 0.000 2.119 81 Q HA -0.108 4.233 4.340 0.001 0.000 0.201 81 Q C 1.965 177.953 176.000 -0.020 0.000 0.972 81 Q CA 1.550 57.277 55.803 -0.126 0.000 0.847 81 Q CB -0.658 27.960 28.738 -0.201 0.000 0.903 81 Q HN 0.518 nan 8.270 nan 0.000 0.433 82 F N 2.065 121.957 119.950 -0.096 0.000 2.098 82 F HA -0.033 4.494 4.527 0.001 0.000 0.294 82 F C 1.362 177.132 175.800 -0.050 0.000 1.107 82 F CA 0.197 58.161 58.000 -0.061 0.000 1.234 82 F CB -0.073 38.901 39.000 -0.045 0.000 1.002 82 F HN 0.010 nan 8.300 nan 0.000 0.472 83 I N -0.253 120.411 120.570 0.157 0.000 3.161 83 I HA -0.022 4.149 4.170 0.001 0.000 0.284 83 I C 1.093 177.158 176.117 -0.087 0.000 1.252 83 I CA -0.357 60.967 61.300 0.040 0.000 1.374 83 I CB 0.574 38.630 38.000 0.093 0.000 1.359 83 I HN 0.143 nan 8.210 nan 0.000 0.606 84 K N 2.139 122.484 120.400 -0.091 0.000 2.021 84 K HA 0.153 4.474 4.320 0.001 0.000 0.205 84 K C -1.552 175.009 176.600 -0.065 0.000 1.047 84 K CA 0.421 56.651 56.287 -0.095 0.000 0.943 84 K CB -1.485 30.961 32.500 -0.090 0.000 0.725 84 K HN 0.532 nan 8.250 nan 0.000 0.439 85 P HA -0.073 nan 4.420 nan 0.000 0.261 85 P C -0.997 176.280 177.300 -0.039 0.000 1.173 85 P CA 0.641 63.718 63.100 -0.039 0.000 0.760 85 P CB 0.351 32.032 31.700 -0.032 0.000 0.783 86 K N 1.792 122.169 120.400 -0.038 0.000 2.412 86 K HA 0.206 4.526 4.320 0.001 0.000 0.281 86 K C -0.407 176.171 176.600 -0.038 0.000 1.027 86 K CA -0.282 55.980 56.287 -0.041 0.000 0.989 86 K CB 0.400 32.877 32.500 -0.038 0.000 0.935 86 K HN 0.172 nan 8.250 nan 0.000 0.475 87 V N 3.777 123.665 119.914 -0.043 0.000 2.333 87 V HA 0.080 4.200 4.120 0.001 0.000 0.274 87 V C -0.019 176.046 176.094 -0.048 0.000 1.028 87 V CA -0.611 61.665 62.300 -0.040 0.000 0.851 87 V CB 0.924 32.726 31.823 -0.035 0.000 1.000 87 V HN 0.880 nan 8.190 nan 0.000 0.456 88 S N 3.378 119.053 115.700 -0.041 0.000 2.554 88 S HA 0.668 5.139 4.470 0.001 0.000 0.278 88 S C 0.051 174.643 174.600 -0.014 0.000 1.242 88 S CA -0.608 57.558 58.200 -0.057 0.000 1.051 88 S CB 1.415 64.603 63.200 -0.020 0.000 0.986 88 S HN 0.797 nan 8.310 nan 0.000 0.502 89 T N 0.268 114.804 114.554 -0.030 0.000 2.779 89 T HA 0.689 5.040 4.350 0.001 0.000 0.280 89 T C -0.647 174.150 174.700 0.161 0.000 0.987 89 T CA -0.672 61.461 62.100 0.055 0.000 0.966 89 T CB 0.350 69.230 68.868 0.020 0.000 0.933 89 T HN 0.472 nan 8.240 nan 0.000 0.442 90 I N 2.605 123.346 120.570 0.285 0.000 2.439 90 I HA 0.316 4.487 4.170 0.001 0.000 0.285 90 I C 0.188 176.439 176.117 0.223 0.000 1.021 90 I CA -0.734 60.768 61.300 0.336 0.000 1.091 90 I CB 1.543 39.814 38.000 0.452 0.000 1.242 90 I HN 0.918 nan 8.210 nan 0.000 0.439 91 C N 7.918 127.312 119.300 0.155 0.000 2.416 91 C HA 0.490 4.950 4.460 0.001 0.000 0.355 91 C C 0.523 175.555 174.990 0.069 0.000 1.211 91 C CA -0.568 58.513 59.018 0.106 0.000 1.699 91 C CB -1.242 26.550 27.740 0.087 0.000 2.310 91 C HN 0.775 nan 8.230 nan 0.000 0.539 92 I N 7.889 128.491 120.570 0.053 0.000 2.377 92 I HA 0.545 4.716 4.170 0.001 0.000 0.282 92 I C 0.880 177.010 176.117 0.022 0.000 1.091 92 I CA 1.148 62.453 61.300 0.009 0.000 1.207 92 I CB -0.313 37.662 38.000 -0.042 0.000 1.429 92 I HN 1.028 nan 8.210 nan 0.000 0.491 93 G N 6.503 115.317 108.800 0.024 0.000 2.992 93 G HA2 -0.179 3.782 3.960 0.001 0.000 0.229 93 G HA3 -0.179 3.782 3.960 0.001 0.000 0.229 93 G C -0.374 174.549 174.900 0.037 0.000 1.969 93 G CA 0.141 45.257 45.100 0.027 0.000 1.603 93 G HN 0.633 nan 8.290 nan 0.000 0.573 94 M N 0.622 120.249 119.600 0.045 0.000 2.414 94 M HA 0.848 5.328 4.480 0.001 0.000 0.287 94 M C -1.514 174.815 176.300 0.049 0.000 1.181 94 M CA 0.153 55.484 55.300 0.051 0.000 0.933 94 M CB 2.031 34.666 32.600 0.057 0.000 1.732 94 M HN 2.008 nan 8.290 nan 0.000 0.486 95 A N 3.482 126.328 122.820 0.043 0.000 2.466 95 A HA 0.939 5.259 4.320 0.001 0.000 0.291 95 A C -1.067 176.518 177.584 0.003 0.000 1.234 95 A CA -0.088 51.970 52.037 0.036 0.000 0.752 95 A CB 0.410 19.439 19.000 0.048 0.000 1.153 95 A HN 1.400 nan 8.150 nan 0.000 0.458 96 A N 1.876 124.686 122.820 -0.017 0.000 2.340 96 A HA 0.884 5.204 4.320 0.001 0.000 0.331 96 A C 0.842 178.358 177.584 -0.112 0.000 1.140 96 A CA 0.402 52.378 52.037 -0.102 0.000 0.801 96 A CB 0.896 19.832 19.000 -0.107 0.000 1.234 96 A HN 2.340 nan 8.150 nan 0.000 0.469 97 S N 0.363 115.928 115.700 -0.224 0.000 4.114 97 S HA -0.259 4.211 4.470 0.001 0.000 0.618 97 S C 1.603 176.217 174.600 0.023 0.000 1.937 97 S CA 1.605 59.731 58.200 -0.122 0.000 4.228 97 S CB -1.110 62.090 63.200 -0.001 0.000 0.216 97 S HN 0.910 nan 8.310 nan 0.000 0.528 98 M N 1.689 121.308 119.600 0.031 0.000 2.435 98 M HA -0.041 4.440 4.480 0.001 0.000 0.262 98 M C 2.095 178.468 176.300 0.122 0.000 1.065 98 M CA 2.000 57.322 55.300 0.038 0.000 1.076 98 M CB -1.943 30.648 32.600 -0.016 0.000 1.403 98 M HN 0.692 nan 8.290 nan 0.000 0.454 99 G N -0.883 107.967 108.800 0.083 0.000 2.426 99 G HA2 0.049 4.009 3.960 0.001 0.000 0.214 99 G HA3 0.049 4.009 3.960 0.001 0.000 0.214 99 G C 1.606 176.567 174.900 0.102 0.000 1.156 99 G CA 0.738 45.891 45.100 0.088 0.000 0.802 99 G HN 0.523 nan 8.290 nan 0.000 0.534 100 A N 0.431 123.302 122.820 0.085 0.000 1.933 100 A HA 0.071 4.391 4.320 0.001 0.000 0.218 100 A C 2.109 179.769 177.584 0.127 0.000 1.175 100 A CA 1.324 53.407 52.037 0.077 0.000 0.628 100 A CB -0.524 18.497 19.000 0.034 0.000 0.814 100 A HN 0.344 nan 8.150 nan 0.000 0.444 101 F N 0.445 120.394 119.950 -0.001 0.000 2.134 101 F HA -0.095 4.432 4.527 0.001 0.000 0.299 101 F C 1.900 177.715 175.800 0.025 0.000 1.097 101 F CA 1.631 59.626 58.000 -0.007 0.000 1.264 101 F CB -0.084 38.893 39.000 -0.038 0.000 1.001 101 F HN 0.130 nan 8.300 nan 0.000 0.479 102 L N -0.775 120.579 121.223 0.217 0.000 2.179 102 L HA -0.134 4.207 4.340 0.001 0.000 0.208 102 L C 2.283 179.197 176.870 0.074 0.000 1.096 102 L CA 0.400 55.336 54.840 0.160 0.000 0.779 102 L CB -0.695 41.472 42.059 0.180 0.000 0.922 102 L HN 0.239 nan 8.230 nan 0.000 0.443 103 L N 0.773 122.033 121.223 0.062 0.000 2.017 103 L HA -0.116 4.225 4.340 0.001 0.000 0.208 103 L C 2.586 179.457 176.870 0.001 0.000 1.073 103 L CA 2.038 56.903 54.840 0.042 0.000 0.745 103 L CB -0.633 41.458 42.059 0.053 0.000 0.894 103 L HN 0.123 nan 8.230 nan 0.000 0.432 104 A N -0.778 122.025 122.820 -0.029 0.000 2.121 104 A HA 0.087 4.407 4.320 0.001 0.000 0.218 104 A C 2.216 179.742 177.584 -0.097 0.000 1.154 104 A CA 1.224 53.219 52.037 -0.071 0.000 0.679 104 A CB -0.932 18.006 19.000 -0.104 0.000 0.795 104 A HN 0.565 nan 8.150 nan 0.000 0.458 105 A N -0.342 122.432 122.820 -0.076 0.000 2.251 105 A HA 0.461 4.782 4.320 0.001 0.000 0.209 105 A C 1.404 178.983 177.584 -0.007 0.000 1.187 105 A CA 0.574 52.609 52.037 -0.004 0.000 0.823 105 A CB -0.773 18.317 19.000 0.149 0.000 0.846 105 A HN 0.654 nan 8.150 nan 0.000 0.486 106 G N -0.212 108.571 108.800 -0.029 0.000 2.664 106 G HA2 0.336 4.297 3.960 0.001 0.000 0.242 106 G HA3 0.336 4.297 3.960 0.001 0.000 0.242 106 G C -0.091 174.767 174.900 -0.071 0.000 1.225 106 G CA -0.226 44.844 45.100 -0.050 0.000 0.849 106 G HN 0.379 nan 8.290 nan 0.000 0.581 107 E N 0.051 120.203 120.200 -0.081 0.000 2.585 107 E HA 0.055 4.405 4.350 0.001 0.000 0.252 107 E C 0.357 176.902 176.600 -0.093 0.000 0.981 107 E CA -0.002 56.350 56.400 -0.081 0.000 0.943 107 E CB 0.309 29.962 29.700 -0.078 0.000 0.923 107 E HN 0.239 nan 8.360 nan 0.000 0.486 108 K N 3.438 123.794 120.400 -0.073 0.000 2.441 108 K HA 0.076 4.396 4.320 0.001 0.000 0.273 108 K C 0.967 177.521 176.600 -0.077 0.000 1.090 108 K CA 1.595 57.841 56.287 -0.069 0.000 1.158 108 K CB -0.276 32.194 32.500 -0.051 0.000 0.847 108 K HN 0.766 nan 8.250 nan 0.000 0.483 109 G N 3.195 111.940 108.800 -0.092 0.000 2.213 109 G HA2 -0.213 3.747 3.960 0.001 0.000 0.226 109 G HA3 -0.213 3.747 3.960 0.001 0.000 0.226 109 G C 0.346 175.141 174.900 -0.175 0.000 0.992 109 G CA -0.043 45.004 45.100 -0.089 0.000 0.632 109 G HN 0.483 nan 8.290 nan 0.000 0.511 110 K N 0.558 120.797 120.400 -0.268 0.000 2.758 110 K HA 0.265 4.586 4.320 0.001 0.000 0.208 110 K C 0.518 176.709 176.600 -0.681 0.000 1.091 110 K CA -0.303 55.675 56.287 -0.515 0.000 1.059 110 K CB 0.621 32.957 32.500 -0.274 0.000 0.801 110 K HN 0.403 nan 8.250 nan 0.000 0.470 111 R N 0.716 120.915 120.500 -0.501 0.000 2.215 111 R HA 0.330 4.670 4.340 0.001 0.000 0.337 111 R C -0.532 175.643 176.300 -0.208 0.000 1.010 111 R CA -0.295 55.630 56.100 -0.292 0.000 0.871 111 R CB 0.593 30.820 30.300 -0.122 0.000 1.134 111 R HN 0.050 nan 8.270 nan 0.000 0.477 112 Y N 0.728 121.060 120.300 0.054 0.000 2.534 112 Y HA 0.753 5.304 4.550 0.001 0.000 0.329 112 Y C 0.398 176.327 175.900 0.049 0.000 1.154 112 Y CA -1.255 56.876 58.100 0.052 0.000 1.192 112 Y CB 2.110 40.610 38.460 0.066 0.000 1.275 112 Y HN 0.515 nan 8.280 nan 0.000 0.491 113 A N 1.629 124.582 122.820 0.221 0.000 2.589 113 A HA 0.633 4.953 4.320 0.001 0.000 0.296 113 A C -1.671 175.954 177.584 0.068 0.000 1.062 113 A CA -0.752 51.356 52.037 0.119 0.000 0.686 113 A CB 1.055 20.113 19.000 0.095 0.000 1.282 113 A HN 0.691 nan 8.150 nan 0.000 0.404 114 L N 1.770 123.014 121.223 0.035 0.000 2.439 114 L HA 0.339 4.679 4.340 0.001 0.000 0.259 114 L C -1.421 175.457 176.870 0.013 0.000 1.129 114 L CA -2.041 52.803 54.840 0.005 0.000 0.803 114 L CB 1.035 43.085 42.059 -0.016 0.000 1.161 114 L HN 0.507 nan 8.230 nan 0.000 0.462 115 P HA -0.183 nan 4.420 nan 0.000 0.216 115 P C 0.332 177.639 177.300 0.011 0.000 1.167 115 P CA 1.648 64.752 63.100 0.007 0.000 0.914 115 P CB 0.094 31.793 31.700 -0.001 0.000 0.793 116 N N -1.635 117.069 118.700 0.006 0.000 2.313 116 N HA 0.092 4.832 4.740 0.001 0.000 0.207 116 N C -0.017 175.502 175.510 0.015 0.000 1.141 116 N CA -0.004 53.051 53.050 0.008 0.000 0.830 116 N CB -0.154 38.334 38.487 0.002 0.000 1.008 116 N HN 0.029 nan 8.380 nan 0.000 0.481 117 S N 0.633 116.345 115.700 0.021 0.000 2.587 117 S HA 0.050 4.520 4.470 0.001 0.000 0.260 117 S C 0.260 174.883 174.600 0.038 0.000 1.353 117 S CA -0.027 58.191 58.200 0.030 0.000 0.995 117 S CB 0.854 64.076 63.200 0.037 0.000 0.912 117 S HN 0.302 nan 8.310 nan 0.000 0.568 118 E N 0.198 120.427 120.200 0.049 0.000 2.314 118 E HA 0.577 4.928 4.350 0.001 0.000 0.272 118 E C -1.958 174.682 176.600 0.066 0.000 0.884 118 E CA -0.623 55.818 56.400 0.067 0.000 0.753 118 E CB 1.419 31.169 29.700 0.084 0.000 1.213 118 E HN 0.339 nan 8.360 nan 0.000 0.432 119 V N 4.307 124.255 119.914 0.057 0.000 2.709 119 V HA 0.540 4.660 4.120 0.001 0.000 0.308 119 V C -0.447 175.623 176.094 -0.039 0.000 1.062 119 V CA -0.827 61.483 62.300 0.017 0.000 0.901 119 V CB 1.796 33.628 31.823 0.015 0.000 1.003 119 V HN 0.728 nan 8.190 nan 0.000 0.425 120 M N 6.699 126.224 119.600 -0.125 0.000 2.327 120 M HA 0.674 5.154 4.480 0.001 0.000 0.298 120 M C -1.617 174.481 176.300 -0.338 0.000 1.065 120 M CA -0.589 54.510 55.300 -0.336 0.000 0.916 120 M CB 1.899 34.138 32.600 -0.602 0.000 1.630 120 M HN 0.827 nan 8.290 nan 0.000 0.442 121 I N 2.734 123.108 120.570 -0.327 0.000 2.545 121 I HA 0.685 4.855 4.170 0.001 0.000 0.292 121 I C -0.786 175.237 176.117 -0.157 0.000 1.040 121 I CA -0.452 60.726 61.300 -0.203 0.000 1.068 121 I CB 2.107 40.066 38.000 -0.070 0.000 1.251 121 I HN 0.908 nan 8.210 nan 0.000 0.424 122 H N 3.174 122.174 119.070 -0.116 0.000 3.393 122 H HA 0.535 5.091 4.556 0.001 0.000 0.302 122 H C -1.492 173.797 175.328 -0.064 0.000 1.650 122 H CA -1.139 54.849 56.048 -0.100 0.000 1.208 122 H CB 1.132 30.823 29.762 -0.119 0.000 1.770 122 H HN 0.768 nan 8.280 nan 0.000 0.662 123 Q N 0.700 120.475 119.800 -0.041 0.000 2.241 123 Q HA 0.522 4.863 4.340 0.001 0.000 0.262 123 Q C -2.842 172.957 176.000 -0.335 0.000 1.014 123 Q CA -2.033 53.688 55.803 -0.136 0.000 0.885 123 Q CB 1.987 30.673 28.738 -0.086 0.000 1.311 123 Q HN 0.313 nan 8.270 nan 0.000 0.461 124 P HA 0.027 nan 4.420 nan 0.000 0.266 124 P C -1.158 176.014 177.300 -0.213 0.000 1.193 124 P CA 0.326 63.298 63.100 -0.213 0.000 0.770 124 P CB 0.394 32.012 31.700 -0.135 0.000 0.836 125 L N 1.739 122.849 121.223 -0.189 0.000 2.362 125 L HA 0.874 5.215 4.340 0.001 0.000 0.271 125 L C 0.751 177.570 176.870 -0.086 0.000 1.002 125 L CA -0.241 54.516 54.840 -0.138 0.000 0.818 125 L CB 2.259 44.233 42.059 -0.141 0.000 1.298 125 L HN 0.565 nan 8.230 nan 0.000 0.420 126 G N 0.501 109.262 108.800 -0.065 0.000 2.490 126 G HA2 0.688 4.649 3.960 0.001 0.000 0.308 126 G HA3 0.688 4.649 3.960 0.001 0.000 0.308 126 G C -1.575 173.304 174.900 -0.035 0.000 1.286 126 G CA -0.014 45.059 45.100 -0.046 0.000 0.825 126 G HN 0.858 nan 8.290 nan 0.000 0.479 127 G N -1.828 106.955 108.800 -0.029 0.000 2.692 127 G HA2 0.895 4.855 3.960 0.001 0.000 0.291 127 G HA3 0.895 4.855 3.960 0.001 0.000 0.291 127 G C -1.290 173.598 174.900 -0.020 0.000 1.423 127 G CA 0.370 45.457 45.100 -0.022 0.000 0.843 127 G HN 1.923 nan 8.290 nan 0.000 0.486 128 A N 0.019 122.829 122.820 -0.017 0.000 2.488 128 A HA 0.774 5.095 4.320 0.001 0.000 0.295 128 A C -1.197 176.380 177.584 -0.012 0.000 1.045 128 A CA -0.532 51.496 52.037 -0.015 0.000 0.703 128 A CB 2.260 21.251 19.000 -0.015 0.000 1.271 128 A HN 0.796 nan 8.150 nan 0.000 0.400 129 Q N 1.233 121.027 119.800 -0.010 0.000 2.294 129 Q HA 0.658 4.999 4.340 0.001 0.000 0.264 129 Q C -0.020 175.976 176.000 -0.008 0.000 0.992 129 Q CA 0.634 56.432 55.803 -0.008 0.000 0.747 129 Q CB 1.545 30.279 28.738 -0.008 0.000 1.262 129 Q HN 2.081 nan 8.270 nan 0.000 0.452 130 G N 2.241 111.037 108.800 -0.007 0.000 2.513 130 G HA2 0.035 3.996 3.960 0.001 0.000 0.182 130 G HA3 0.035 3.996 3.960 0.001 0.000 0.182 130 G C -1.220 173.676 174.900 -0.006 0.000 1.190 130 G CA -0.785 44.311 45.100 -0.006 0.000 0.987 130 G HN 0.503 nan 8.290 nan 0.000 0.479 131 Q N -0.101 119.695 119.800 -0.006 0.000 2.471 131 Q HA 0.513 4.854 4.340 0.001 0.000 0.223 131 Q C 1.705 177.701 176.000 -0.006 0.000 1.045 131 Q CA 0.016 55.816 55.803 -0.005 0.000 0.956 131 Q CB 1.332 30.067 28.738 -0.005 0.000 1.249 131 Q HN 0.845 nan 8.270 nan 0.000 0.549 132 A N 0.987 123.803 122.820 -0.005 0.000 1.940 132 A HA -0.196 4.125 4.320 0.001 0.000 0.219 132 A C 2.046 179.626 177.584 -0.006 0.000 1.176 132 A CA 2.260 54.293 52.037 -0.006 0.000 0.631 132 A CB -0.795 18.202 19.000 -0.005 0.000 0.814 132 A HN 0.807 nan 8.150 nan 0.000 0.446 133 T N 0.020 114.571 114.554 -0.006 0.000 2.788 133 T HA -0.117 4.233 4.350 0.001 0.000 0.268 133 T C 1.704 176.399 174.700 -0.007 0.000 1.044 133 T CA 1.639 63.736 62.100 -0.006 0.000 1.139 133 T CB -0.229 68.635 68.868 -0.005 0.000 0.867 133 T HN 0.704 nan 8.240 nan 0.000 0.454 134 E N 0.467 120.663 120.200 -0.007 0.000 2.112 134 E HA 0.038 4.389 4.350 0.001 0.000 0.190 134 E C 2.138 178.732 176.600 -0.010 0.000 0.979 134 E CA 0.647 57.042 56.400 -0.008 0.000 0.814 134 E CB -0.170 29.525 29.700 -0.008 0.000 0.762 134 E HN 0.457 nan 8.360 nan 0.000 0.460 135 I N 1.531 122.096 120.570 -0.009 0.000 2.252 135 I HA -0.252 3.919 4.170 0.001 0.000 0.245 135 I C 2.683 178.793 176.117 -0.011 0.000 1.102 135 I CA 1.154 62.448 61.300 -0.011 0.000 1.385 135 I CB -0.113 37.881 38.000 -0.010 0.000 1.064 135 I HN 0.120 nan 8.210 nan 0.000 0.414 136 E N 1.490 121.684 120.200 -0.010 0.000 2.110 136 E HA -0.223 4.127 4.350 0.001 0.000 0.193 136 E C 2.317 178.910 176.600 -0.011 0.000 0.988 136 E CA 1.228 57.622 56.400 -0.010 0.000 0.804 136 E CB -0.012 29.683 29.700 -0.008 0.000 0.745 136 E HN 0.472 nan 8.360 nan 0.000 0.458 137 I N 0.821 121.385 120.570 -0.011 0.000 2.286 137 I HA -0.243 3.928 4.170 0.001 0.000 0.248 137 I C 2.499 178.607 176.117 -0.014 0.000 1.115 137 I CA 1.035 62.328 61.300 -0.011 0.000 1.392 137 I CB -0.254 37.740 38.000 -0.010 0.000 1.065 137 I HN 0.205 nan 8.210 nan 0.000 0.418 138 A N 0.491 123.302 122.820 -0.015 0.000 1.968 138 A HA -0.019 4.302 4.320 0.001 0.000 0.217 138 A C 2.530 180.101 177.584 -0.021 0.000 1.169 138 A CA 1.364 53.389 52.037 -0.019 0.000 0.638 138 A CB -0.621 18.368 19.000 -0.019 0.000 0.812 138 A HN 0.399 nan 8.150 nan 0.000 0.446 139 A N 0.354 123.163 122.820 -0.019 0.000 1.883 139 A HA -0.195 4.125 4.320 0.001 0.000 0.217 139 A C 2.113 179.685 177.584 -0.021 0.000 1.186 139 A CA 1.889 53.914 52.037 -0.020 0.000 0.624 139 A CB -0.477 18.513 19.000 -0.017 0.000 0.822 139 A HN 0.524 nan 8.150 nan 0.000 0.444 140 K N -0.919 119.470 120.400 -0.018 0.000 2.097 140 K HA -0.160 4.161 4.320 0.001 0.000 0.206 140 K C 2.383 178.971 176.600 -0.020 0.000 1.049 140 K CA 1.495 57.772 56.287 -0.017 0.000 0.933 140 K CB -0.179 32.313 32.500 -0.013 0.000 0.717 140 K HN 0.520 nan 8.250 nan 0.000 0.442 141 R N 1.395 121.882 120.500 -0.021 0.000 2.073 141 R HA -0.081 4.259 4.340 0.001 0.000 0.234 141 R C 2.247 178.527 176.300 -0.032 0.000 1.134 141 R CA 1.277 57.362 56.100 -0.025 0.000 0.952 141 R CB -0.293 29.993 30.300 -0.024 0.000 0.850 141 R HN 0.180 nan 8.270 nan 0.000 0.433 142 I N 0.640 121.188 120.570 -0.036 0.000 2.394 142 I HA -0.228 3.943 4.170 0.001 0.000 0.251 142 I C 1.710 177.800 176.117 -0.046 0.000 1.136 142 I CA 1.086 62.358 61.300 -0.046 0.000 1.425 142 I CB 0.112 38.083 38.000 -0.049 0.000 1.079 142 I HN 0.307 nan 8.210 nan 0.000 0.425 143 L N -0.015 121.186 121.223 -0.035 0.000 2.141 143 L HA -0.201 4.139 4.340 0.001 0.000 0.209 143 L C 2.406 179.259 176.870 -0.028 0.000 1.094 143 L CA 0.953 55.775 54.840 -0.031 0.000 0.763 143 L CB -0.462 41.584 42.059 -0.023 0.000 0.908 143 L HN 0.292 nan 8.230 nan 0.000 0.437 144 L N -0.575 120.632 121.223 -0.027 0.000 2.005 144 L HA -0.231 4.109 4.340 0.001 0.000 0.207 144 L C 2.548 179.398 176.870 -0.033 0.000 1.072 144 L CA 1.294 56.119 54.840 -0.024 0.000 0.744 144 L CB -0.432 41.615 42.059 -0.021 0.000 0.895 144 L HN 0.226 nan 8.230 nan 0.000 0.433 145 L N -0.414 120.782 121.223 -0.046 0.000 2.021 145 L HA -0.297 4.043 4.340 0.001 0.000 0.215 145 L C 2.893 179.718 176.870 -0.074 0.000 1.074 145 L CA 1.450 56.249 54.840 -0.067 0.000 0.760 145 L CB -0.659 41.352 42.059 -0.081 0.000 0.889 145 L HN 0.325 nan 8.230 nan 0.000 0.433 146 R N 0.003 120.464 120.500 -0.064 0.000 2.127 146 R HA -0.221 4.119 4.340 0.001 0.000 0.238 146 R C 1.735 178.017 176.300 -0.030 0.000 1.134 146 R CA 2.020 58.087 56.100 -0.055 0.000 0.975 146 R CB -0.345 29.926 30.300 -0.048 0.000 0.865 146 R HN 0.352 nan 8.270 nan 0.000 0.447 147 D N 0.300 120.686 120.400 -0.023 0.000 2.234 147 D HA -0.087 4.553 4.640 0.001 0.000 0.205 147 D C 1.705 178.005 176.300 -0.000 0.000 0.962 147 D CA 0.836 54.832 54.000 -0.007 0.000 0.855 147 D CB 0.135 40.931 40.800 -0.006 0.000 0.951 147 D HN 0.232 nan 8.370 nan 0.000 0.500 148 K N -0.088 120.304 120.400 -0.013 0.000 2.116 148 K HA 0.018 4.339 4.320 0.001 0.000 0.203 148 K C 2.213 178.820 176.600 0.012 0.000 1.052 148 K CA 0.371 56.656 56.287 -0.003 0.000 0.952 148 K CB 0.130 32.618 32.500 -0.020 0.000 0.729 148 K HN 0.105 nan 8.250 nan 0.000 0.446 149 L N 0.957 122.163 121.223 -0.027 0.000 2.072 149 L HA -0.155 4.185 4.340 0.001 0.000 0.205 149 L C 2.045 179.006 176.870 0.152 0.000 1.079 149 L CA 0.822 55.664 54.840 0.004 0.000 0.752 149 L CB -0.557 41.396 42.059 -0.177 0.000 0.906 149 L HN 0.216 nan 8.230 nan 0.000 0.436 150 N N 0.517 119.262 118.700 0.075 0.000 2.149 150 N HA -0.184 4.557 4.740 0.001 0.000 0.188 150 N C 1.769 177.321 175.510 0.070 0.000 1.019 150 N CA 1.326 54.423 53.050 0.077 0.000 0.857 150 N CB -0.086 38.428 38.487 0.044 0.000 0.997 150 N HN 0.369 nan 8.380 nan 0.000 0.426 151 K N 0.314 120.748 120.400 0.057 0.000 2.007 151 K HA 0.032 4.352 4.320 0.001 0.000 0.206 151 K C 1.965 178.591 176.600 0.042 0.000 1.047 151 K CA 0.655 56.967 56.287 0.041 0.000 0.937 151 K CB -0.167 32.353 32.500 0.034 0.000 0.718 151 K HN -0.089 nan 8.250 nan 0.000 0.438 152 V N 1.977 121.932 119.914 0.069 0.000 2.688 152 V HA -0.216 3.904 4.120 0.001 0.000 0.256 152 V C 2.063 178.125 176.094 -0.055 0.000 1.084 152 V CA 1.434 63.746 62.300 0.020 0.000 1.103 152 V CB -0.401 31.444 31.823 0.036 0.000 0.688 152 V HN 0.313 nan 8.190 nan 0.000 0.480 153 L N -0.407 120.829 121.223 0.022 0.000 2.131 153 L HA -0.023 4.318 4.340 0.001 0.000 0.206 153 L C 2.634 179.488 176.870 -0.026 0.000 1.087 153 L CA 1.293 56.130 54.840 -0.006 0.000 0.767 153 L CB -0.574 41.547 42.059 0.103 0.000 0.917 153 L HN 0.369 nan 8.230 nan 0.000 0.441 154 A N -0.244 122.569 122.820 -0.011 0.000 2.015 154 A HA -0.187 4.133 4.320 0.001 0.000 0.219 154 A C 2.034 179.588 177.584 -0.051 0.000 1.163 154 A CA 1.335 53.349 52.037 -0.038 0.000 0.646 154 A CB -0.271 18.718 19.000 -0.019 0.000 0.806 154 A HN 0.457 nan 8.150 nan 0.000 0.448 155 E N -0.825 119.351 120.200 -0.039 0.000 2.170 155 E HA -0.057 4.293 4.350 0.001 0.000 0.191 155 E C 1.900 178.469 176.600 -0.052 0.000 0.981 155 E CA 0.362 56.740 56.400 -0.037 0.000 0.830 155 E CB -0.014 29.676 29.700 -0.017 0.000 0.775 155 E HN 0.318 nan 8.360 nan 0.000 0.470 156 R N 0.246 120.702 120.500 -0.073 0.000 2.246 156 R HA 0.017 4.358 4.340 0.001 0.000 0.199 156 R C 2.179 178.431 176.300 -0.080 0.000 0.984 156 R CA 1.261 57.312 56.100 -0.082 0.000 1.015 156 R CB -0.212 30.013 30.300 -0.124 0.000 0.930 156 R HN 0.300 nan 8.270 nan 0.000 0.475 157 T N -4.395 110.103 114.554 -0.095 0.000 3.045 157 T HA 0.230 4.581 4.350 0.001 0.000 0.239 157 T C 1.451 176.068 174.700 -0.139 0.000 1.008 157 T CA 0.919 62.942 62.100 -0.129 0.000 1.143 157 T CB 0.507 69.250 68.868 -0.209 0.000 0.894 157 T HN 0.267 nan 8.240 nan 0.000 0.451 158 G N 1.010 109.734 108.800 -0.126 0.000 2.184 158 G HA2 -0.146 3.814 3.960 0.001 0.000 0.206 158 G HA3 -0.146 3.814 3.960 0.001 0.000 0.206 158 G C -0.083 174.740 174.900 -0.128 0.000 0.995 158 G CA -0.263 44.774 45.100 -0.106 0.000 0.651 158 G HN 0.631 nan 8.290 nan 0.000 0.511 159 Q N 1.252 120.940 119.800 -0.186 0.000 2.327 159 Q HA 0.364 4.705 4.340 0.001 0.000 0.254 159 Q C -2.245 173.695 176.000 -0.099 0.000 0.952 159 Q CA -1.354 54.334 55.803 -0.192 0.000 0.884 159 Q CB 1.342 29.883 28.738 -0.328 0.000 1.224 159 Q HN 0.354 nan 8.270 nan 0.000 0.422 160 P HA -0.014 nan 4.420 nan 0.000 0.276 160 P C 0.727 178.018 177.300 -0.015 0.000 1.230 160 P CA -0.282 62.799 63.100 -0.032 0.000 0.776 160 P CB 0.796 32.483 31.700 -0.021 0.000 0.888 161 L N 3.427 124.647 121.223 -0.006 0.000 2.089 161 L HA -0.219 4.122 4.340 0.001 0.000 0.213 161 L C 2.010 178.889 176.870 0.016 0.000 1.079 161 L CA 2.067 56.912 54.840 0.008 0.000 0.758 161 L CB -1.202 40.862 42.059 0.009 0.000 0.891 161 L HN 0.344 nan 8.230 nan 0.000 0.433 162 E N -1.640 118.568 120.200 0.012 0.000 2.515 162 E HA -0.098 4.253 4.350 0.001 0.000 0.201 162 E C 1.736 178.351 176.600 0.026 0.000 1.071 162 E CA 0.767 57.177 56.400 0.016 0.000 0.880 162 E CB 0.065 29.772 29.700 0.011 0.000 0.828 162 E HN 0.453 nan 8.360 nan 0.000 0.540 163 V N -0.344 119.589 119.914 0.032 0.000 2.806 163 V HA -0.048 4.072 4.120 0.001 0.000 0.239 163 V C 1.889 178.036 176.094 0.089 0.000 1.113 163 V CA 0.243 62.576 62.300 0.056 0.000 1.137 163 V CB -0.103 31.749 31.823 0.048 0.000 0.865 163 V HN 0.245 nan 8.190 nan 0.000 0.482 164 I N 0.721 121.340 120.570 0.082 0.000 2.335 164 I HA -0.253 3.917 4.170 0.001 0.000 0.251 164 I C 2.424 178.591 176.117 0.083 0.000 1.129 164 I CA 1.725 63.093 61.300 0.114 0.000 1.402 164 I CB -0.963 37.088 38.000 0.084 0.000 1.069 164 I HN 0.482 nan 8.210 nan 0.000 0.424 165 E N 0.398 120.632 120.200 0.056 0.000 2.077 165 E HA -0.239 4.112 4.350 0.001 0.000 0.193 165 E C 2.388 179.009 176.600 0.035 0.000 0.989 165 E CA 1.106 57.529 56.400 0.038 0.000 0.800 165 E CB -0.015 29.701 29.700 0.027 0.000 0.746 165 E HN 0.349 nan 8.360 nan 0.000 0.452 166 R N 0.379 120.903 120.500 0.040 0.000 2.161 166 R HA -0.079 4.261 4.340 0.001 0.000 0.213 166 R C 0.990 177.312 176.300 0.036 0.000 1.055 166 R CA 1.333 57.453 56.100 0.034 0.000 0.996 166 R CB 0.193 30.513 30.300 0.033 0.000 0.901 166 R HN 0.016 nan 8.270 nan 0.000 0.456 167 D N -0.308 120.124 120.400 0.054 0.000 2.312 167 D HA -0.072 4.568 4.640 0.001 0.000 0.211 167 D C 0.998 177.305 176.300 0.012 0.000 0.964 167 D CA 1.505 55.529 54.000 0.039 0.000 0.877 167 D CB 0.428 41.283 40.800 0.093 0.000 0.924 167 D HN 0.402 nan 8.370 nan 0.000 0.515 168 T N -3.161 111.411 114.554 0.029 0.000 3.085 168 T HA 0.057 4.407 4.350 0.001 0.000 0.264 168 T C 1.245 175.957 174.700 0.021 0.000 1.019 168 T CA -0.338 61.778 62.100 0.027 0.000 0.910 168 T CB 0.492 69.389 68.868 0.048 0.000 1.059 168 T HN -0.196 nan 8.240 nan 0.000 0.542 169 D N 2.419 122.828 120.400 0.015 0.000 2.123 169 D HA -0.097 4.543 4.640 0.001 0.000 0.196 169 D C 0.916 177.221 176.300 0.008 0.000 0.992 169 D CA 1.210 55.215 54.000 0.008 0.000 0.833 169 D CB 0.266 41.072 40.800 0.010 0.000 0.954 169 D HN 0.524 nan 8.370 nan 0.000 0.455 170 R N -0.213 120.296 120.500 0.014 0.000 2.888 170 R HA 0.316 4.657 4.340 0.001 0.000 0.264 170 R C -0.836 175.475 176.300 0.020 0.000 1.045 170 R CA -0.934 55.180 56.100 0.023 0.000 0.962 170 R CB 0.646 30.962 30.300 0.027 0.000 1.210 170 R HN -0.067 nan 8.270 nan 0.000 0.479 171 D N 1.734 122.153 120.400 0.032 0.000 2.531 171 D HA -0.053 4.588 4.640 0.001 0.000 0.239 171 D C -0.416 175.815 176.300 -0.115 0.000 1.144 171 D CA 0.976 54.936 54.000 -0.066 0.000 0.869 171 D CB 0.279 41.076 40.800 -0.005 0.000 1.160 171 D HN 0.389 nan 8.370 nan 0.000 0.484 172 N N 2.741 121.272 118.700 -0.282 0.000 2.524 172 N HA 0.224 4.965 4.740 0.001 0.000 0.261 172 N C -1.191 174.114 175.510 -0.343 0.000 0.998 172 N CA -0.558 52.369 53.050 -0.205 0.000 0.915 172 N CB 0.564 38.953 38.487 -0.164 0.000 1.187 172 N HN 0.055 nan 8.380 nan 0.000 0.507 173 F N 2.237 122.144 119.950 -0.072 0.000 2.385 173 F HA 0.477 5.005 4.527 0.001 0.000 0.336 173 F C 0.404 176.158 175.800 -0.076 0.000 1.100 173 F CA -0.305 57.653 58.000 -0.070 0.000 1.116 173 F CB 1.433 40.403 39.000 -0.049 0.000 1.166 173 F HN 0.154 nan 8.300 nan 0.000 0.511 174 K N 1.095 121.554 120.400 0.097 0.000 2.498 174 K HA 0.451 4.771 4.320 0.001 0.000 0.254 174 K C -0.837 175.792 176.600 0.049 0.000 0.933 174 K CA -0.946 55.359 56.287 0.031 0.000 0.806 174 K CB 2.246 34.714 32.500 -0.053 0.000 1.301 174 K HN 0.671 nan 8.250 nan 0.000 0.432 175 S N 0.433 116.155 115.700 0.038 0.000 2.661 175 S HA 0.346 4.816 4.470 0.001 0.000 0.265 175 S C 1.307 175.929 174.600 0.036 0.000 1.225 175 S CA -0.139 58.082 58.200 0.036 0.000 0.986 175 S CB 1.252 64.469 63.200 0.027 0.000 1.008 175 S HN 0.707 nan 8.310 nan 0.000 0.565 176 A N 0.556 123.398 122.820 0.036 0.000 1.908 176 A HA -0.090 4.230 4.320 0.001 0.000 0.218 176 A C 1.992 179.604 177.584 0.045 0.000 1.181 176 A CA 1.888 53.950 52.037 0.042 0.000 0.627 176 A CB -1.241 17.782 19.000 0.039 0.000 0.818 176 A HN 0.873 nan 8.150 nan 0.000 0.445 177 E N 0.331 120.554 120.200 0.038 0.000 2.047 177 E HA -0.145 4.206 4.350 0.001 0.000 0.191 177 E C 1.929 178.558 176.600 0.049 0.000 0.987 177 E CA 1.508 57.932 56.400 0.040 0.000 0.799 177 E CB -0.326 29.393 29.700 0.032 0.000 0.752 177 E HN 0.752 nan 8.360 nan 0.000 0.449 178 E N 0.448 120.674 120.200 0.043 0.000 2.153 178 E HA -0.135 4.216 4.350 0.001 0.000 0.194 178 E C 2.024 178.667 176.600 0.073 0.000 0.988 178 E CA 0.833 57.262 56.400 0.048 0.000 0.811 178 E CB -0.157 29.553 29.700 0.017 0.000 0.746 178 E HN 0.268 nan 8.360 nan 0.000 0.466 179 A N 1.398 124.255 122.820 0.063 0.000 1.933 179 A HA -0.157 4.163 4.320 0.001 0.000 0.218 179 A C 2.163 179.815 177.584 0.114 0.000 1.175 179 A CA 0.947 53.035 52.037 0.087 0.000 0.628 179 A CB -0.402 18.636 19.000 0.064 0.000 0.814 179 A HN 0.212 nan 8.150 nan 0.000 0.444 180 L N 0.078 121.354 121.223 0.087 0.000 2.056 180 L HA -0.061 4.279 4.340 0.001 0.000 0.207 180 L C 2.001 178.920 176.870 0.081 0.000 1.078 180 L CA 2.206 57.092 54.840 0.076 0.000 0.749 180 L CB -0.695 41.400 42.059 0.061 0.000 0.901 180 L HN 0.496 nan 8.230 nan 0.000 0.433 181 E N -1.946 118.311 120.200 0.095 0.000 2.268 181 E HA -0.233 4.118 4.350 0.001 0.000 0.195 181 E C 1.513 178.199 176.600 0.144 0.000 0.995 181 E CA 0.817 57.276 56.400 0.098 0.000 0.836 181 E CB -0.062 29.695 29.700 0.095 0.000 0.763 181 E HN 0.542 nan 8.360 nan 0.000 0.491 182 Y N -0.206 120.100 120.300 0.009 0.000 2.510 182 Y HA 0.128 4.679 4.550 0.001 0.000 0.273 182 Y C 1.469 177.368 175.900 -0.001 0.000 1.119 182 Y CA 0.973 59.075 58.100 0.005 0.000 1.286 182 Y CB 0.882 39.345 38.460 0.005 0.000 1.061 182 Y HN 0.070 nan 8.280 nan 0.000 0.542 183 G N -0.216 108.619 108.800 0.059 0.000 2.131 183 G HA2 -0.275 3.686 3.960 0.001 0.000 0.223 183 G HA3 -0.275 3.686 3.960 0.001 0.000 0.223 183 G C 0.793 175.702 174.900 0.016 0.000 0.990 183 G CA 0.480 45.575 45.100 -0.009 0.000 0.671 183 G HN 0.391 nan 8.290 nan 0.000 0.521 184 L N 0.026 121.299 121.223 0.084 0.000 2.162 184 L HA 0.377 4.718 4.340 0.001 0.000 0.205 184 L C 1.848 178.738 176.870 0.034 0.000 1.086 184 L CA 1.377 56.258 54.840 0.068 0.000 0.778 184 L CB -0.200 41.927 42.059 0.114 0.000 0.928 184 L HN 0.619 nan 8.230 nan 0.000 0.446 185 I N -5.215 115.382 120.570 0.045 0.000 3.023 185 I HA 0.387 4.558 4.170 0.001 0.000 0.312 185 I C -0.093 176.041 176.117 0.027 0.000 1.056 185 I CA -0.758 60.564 61.300 0.035 0.000 1.033 185 I CB 1.600 39.640 38.000 0.067 0.000 1.233 185 I HN -0.177 nan 8.210 nan 0.000 0.462 186 D N 0.791 121.202 120.400 0.018 0.000 2.525 186 D HA 0.129 4.769 4.640 0.001 0.000 0.248 186 D C 0.139 176.485 176.300 0.076 0.000 1.000 186 D CA 0.920 54.932 54.000 0.021 0.000 0.923 186 D CB 0.842 41.624 40.800 -0.031 0.000 1.101 186 D HN 0.488 nan 8.370 nan 0.000 0.493 187 K N 0.256 120.748 120.400 0.153 0.000 2.480 187 K HA 0.534 4.854 4.320 0.001 0.000 0.258 187 K C -1.596 175.123 176.600 0.198 0.000 0.990 187 K CA -0.561 55.844 56.287 0.197 0.000 0.857 187 K CB 2.277 34.952 32.500 0.291 0.000 1.384 187 K HN -0.228 nan 8.250 nan 0.000 0.446 188 I N 4.915 125.551 120.570 0.110 0.000 2.405 188 I HA 0.235 4.405 4.170 0.001 0.000 0.280 188 I C -0.537 175.583 176.117 0.005 0.000 1.027 188 I CA -0.813 60.525 61.300 0.064 0.000 1.161 188 I CB 1.030 39.058 38.000 0.047 0.000 1.300 188 I HN 0.421 nan 8.210 nan 0.000 0.463 189 L N 6.203 127.397 121.223 -0.049 0.000 2.513 189 L HA 0.116 4.456 4.340 0.001 0.000 0.272 189 L C 1.265 178.095 176.870 -0.067 0.000 1.187 189 L CA 0.314 55.086 54.840 -0.115 0.000 0.895 189 L CB 0.272 42.211 42.059 -0.200 0.000 1.147 189 L HN 0.728 nan 8.230 nan 0.000 0.483 190 T N -2.129 112.390 114.554 -0.059 0.000 3.400 190 T HA 0.279 4.630 4.350 0.001 0.000 0.228 190 T C 0.299 174.974 174.700 -0.041 0.000 0.992 190 T CA 0.425 62.501 62.100 -0.040 0.000 1.222 190 T CB 0.546 69.400 68.868 -0.024 0.000 1.236 190 T HN 0.755 nan 8.240 nan 0.000 0.357 191 H N 0.000 119.048 119.070 -0.037 0.000 2.539 191 H HA 0.000 4.556 4.556 0.001 0.000 0.296 191 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 191 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496