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_E 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 0.000 176.257 176.300 -0.072 0.000 2.045 18 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 18 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 19 I N 1.166 121.632 120.570 -0.174 0.000 2.252 19 I HA -0.055 4.116 4.170 0.002 0.000 0.245 19 I C 1.190 177.219 176.117 -0.146 0.000 1.102 19 I CA 1.523 62.694 61.300 -0.215 0.000 1.385 19 I CB -0.297 37.480 38.000 -0.371 0.000 1.064 19 I HN 0.485 nan 8.210 nan 0.000 0.414 20 Y N 0.362 120.662 120.300 -0.001 0.000 2.439 20 Y HA -0.049 4.501 4.550 0.001 0.000 0.292 20 Y C 2.728 178.618 175.900 -0.017 0.000 1.130 20 Y CA 0.921 59.015 58.100 -0.009 0.000 1.254 20 Y CB -1.223 37.230 38.460 -0.011 0.000 1.000 20 Y HN 0.155 nan 8.280 nan 0.000 0.554 21 S N -0.196 115.567 115.700 0.105 0.000 2.383 21 S HA -0.174 4.297 4.470 0.002 0.000 0.227 21 S C 2.086 176.713 174.600 0.046 0.000 1.026 21 S CA 1.248 59.480 58.200 0.054 0.000 0.981 21 S CB -0.187 63.027 63.200 0.023 0.000 0.818 21 S HN 0.367 nan 8.310 nan 0.000 0.472 22 R N 1.706 122.228 120.500 0.037 0.000 2.096 22 R HA 0.069 4.410 4.340 0.002 0.000 0.235 22 R C 1.918 178.244 176.300 0.043 0.000 1.127 22 R CA 1.239 57.358 56.100 0.031 0.000 0.968 22 R CB -0.687 29.621 30.300 0.013 0.000 0.861 22 R HN 0.378 nan 8.270 nan 0.000 0.440 23 L N -0.065 121.195 121.223 0.061 0.000 2.141 23 L HA -0.086 4.255 4.340 0.002 0.000 0.209 23 L C 2.184 179.070 176.870 0.027 0.000 1.094 23 L CA 0.598 55.469 54.840 0.051 0.000 0.763 23 L CB -0.476 41.631 42.059 0.080 0.000 0.908 23 L HN 0.231 nan 8.230 nan 0.000 0.437 24 L N 0.100 121.348 121.223 0.042 0.000 2.201 24 L HA -0.151 4.190 4.340 0.002 0.000 0.212 24 L C 2.348 179.262 176.870 0.073 0.000 1.105 24 L CA 1.560 56.429 54.840 0.048 0.000 0.775 24 L CB -0.342 41.748 42.059 0.052 0.000 0.913 24 L HN 0.002 nan 8.230 nan 0.000 0.440 25 K N -0.223 120.216 120.400 0.064 0.000 2.209 25 K HA -0.110 4.211 4.320 0.002 0.000 0.204 25 K C 0.773 177.402 176.600 0.048 0.000 1.048 25 K CA 1.335 57.662 56.287 0.066 0.000 0.940 25 K CB -0.119 32.411 32.500 0.051 0.000 0.729 25 K HN 0.339 nan 8.250 nan 0.000 0.451 26 D N -0.717 119.705 120.400 0.036 0.000 2.463 26 D HA 0.166 4.807 4.640 0.002 0.000 0.224 26 D C -0.874 175.435 176.300 0.015 0.000 1.174 26 D CA -0.048 53.967 54.000 0.025 0.000 0.829 26 D CB 0.321 41.137 40.800 0.027 0.000 0.993 26 D HN -0.004 nan 8.370 nan 0.000 0.497 27 R N 0.276 120.787 120.500 0.018 0.000 3.201 27 R HA -0.154 4.187 4.340 0.002 0.000 0.254 27 R C -0.824 175.452 176.300 -0.040 0.000 0.978 27 R CA 0.476 56.579 56.100 0.005 0.000 0.661 27 R CB -2.016 28.288 30.300 0.008 0.000 1.170 27 R HN 0.319 nan 8.270 nan 0.000 0.430 28 I N 1.539 122.059 120.570 -0.083 0.000 2.468 28 I HA 0.382 4.553 4.170 0.002 0.000 0.284 28 I C 0.354 176.324 176.117 -0.245 0.000 1.038 28 I CA -0.753 60.407 61.300 -0.234 0.000 1.083 28 I CB 1.540 39.350 38.000 -0.317 0.000 1.223 28 I HN 0.071 nan 8.210 nan 0.000 0.443 29 I N 5.858 126.278 120.570 -0.250 0.000 2.437 29 I HA 0.415 4.586 4.170 0.002 0.000 0.298 29 I C -0.141 175.831 176.117 -0.242 0.000 0.984 29 I CA -0.646 60.541 61.300 -0.188 0.000 1.214 29 I CB 1.698 39.640 38.000 -0.097 0.000 1.365 29 I HN 0.415 nan 8.210 nan 0.000 0.469 30 M N 6.586 126.049 119.600 -0.229 0.000 2.114 30 M HA 0.315 4.796 4.480 0.002 0.000 0.332 30 M C -1.203 175.002 176.300 -0.158 0.000 1.014 30 M CA -0.861 54.310 55.300 -0.216 0.000 0.956 30 M CB 1.323 33.682 32.600 -0.401 0.000 1.551 30 M HN 0.345 nan 8.290 nan 0.000 0.427 31 L N 5.158 126.346 121.223 -0.057 0.000 2.371 31 L HA 0.611 4.952 4.340 0.002 0.000 0.262 31 L C 0.143 177.009 176.870 -0.006 0.000 1.054 31 L CA 0.235 55.057 54.840 -0.029 0.000 0.924 31 L CB 0.654 42.721 42.059 0.012 0.000 1.295 31 L HN 0.766 nan 8.230 nan 0.000 0.441 32 G N 2.160 110.941 108.800 -0.033 0.000 4.975 32 G HA2 0.509 4.470 3.960 0.002 0.000 0.312 32 G HA3 0.509 4.470 3.960 0.002 0.000 0.312 32 G C -0.487 174.416 174.900 0.005 0.000 1.425 32 G CA 0.421 45.522 45.100 0.000 0.000 1.076 32 G HN 0.729 nan 8.290 nan 0.000 0.586 33 S N -1.129 114.575 115.700 0.007 0.000 2.636 33 S HA 0.777 5.248 4.470 0.002 0.000 0.268 33 S C -0.088 174.522 174.600 0.015 0.000 1.159 33 S CA -0.250 57.957 58.200 0.012 0.000 0.815 33 S CB 1.114 64.317 63.200 0.004 0.000 1.130 33 S HN 1.273 nan 8.310 nan 0.000 0.471 34 A N 0.835 123.666 122.820 0.017 0.000 2.520 34 A HA 0.504 4.825 4.320 0.002 0.000 0.235 34 A C 0.222 177.816 177.584 0.016 0.000 1.065 34 A CA -0.299 51.749 52.037 0.019 0.000 0.764 34 A CB -0.632 18.379 19.000 0.018 0.000 1.002 34 A HN 0.768 nan 8.150 nan 0.000 0.502 35 I N 2.819 123.400 120.570 0.018 0.000 2.322 35 I HA 0.244 4.415 4.170 0.002 0.000 0.292 35 I C -0.291 175.832 176.117 0.011 0.000 1.060 35 I CA -0.155 61.155 61.300 0.017 0.000 1.309 35 I CB 0.420 38.434 38.000 0.024 0.000 1.415 35 I HN 0.821 nan 8.210 nan 0.000 0.492 36 D N 4.005 124.410 120.400 0.008 0.000 2.559 36 D HA 0.158 4.799 4.640 0.002 0.000 0.250 36 D C 0.244 176.546 176.300 0.003 0.000 1.135 36 D CA -0.625 53.377 54.000 0.004 0.000 0.955 36 D CB 1.190 41.992 40.800 0.004 0.000 1.442 36 D HN 0.210 nan 8.370 nan 0.000 0.471 37 D N -0.062 120.338 120.400 0.000 0.000 2.220 37 D HA -0.180 4.461 4.640 0.002 0.000 0.198 37 D C 1.269 177.569 176.300 -0.001 0.000 1.001 37 D CA 1.201 55.201 54.000 -0.001 0.000 0.875 37 D CB 0.052 40.850 40.800 -0.003 0.000 0.921 37 D HN 0.342 nan 8.370 nan 0.000 0.454 38 N N -0.040 118.659 118.700 -0.002 0.000 2.092 38 N HA -0.091 4.650 4.740 0.002 0.000 0.189 38 N C 2.150 177.657 175.510 -0.005 0.000 1.040 38 N CA 0.533 53.580 53.050 -0.004 0.000 0.845 38 N CB -0.650 37.835 38.487 -0.004 0.000 1.017 38 N HN 0.058 nan 8.380 nan 0.000 0.426 39 V N 2.214 122.125 119.914 -0.004 0.000 2.233 39 V HA -0.332 3.789 4.120 0.002 0.000 0.252 39 V C 2.493 178.585 176.094 -0.002 0.000 1.063 39 V CA 2.236 64.532 62.300 -0.007 0.000 1.032 39 V CB -1.174 30.647 31.823 -0.002 0.000 0.645 39 V HN 0.357 nan 8.190 nan 0.000 0.446 40 A N 0.288 123.111 122.820 0.006 0.000 1.873 40 A HA -0.296 4.025 4.320 0.002 0.000 0.218 40 A C 1.989 179.578 177.584 0.007 0.000 1.193 40 A CA 2.362 54.406 52.037 0.012 0.000 0.629 40 A CB -0.884 18.126 19.000 0.016 0.000 0.826 40 A HN 0.618 nan 8.150 nan 0.000 0.447 41 N N -0.152 118.549 118.700 0.001 0.000 2.348 41 N HA -0.101 4.640 4.740 0.002 0.000 0.185 41 N C 1.882 177.388 175.510 -0.006 0.000 1.019 41 N CA 1.321 54.369 53.050 -0.003 0.000 0.880 41 N CB -0.409 38.075 38.487 -0.006 0.000 0.965 41 N HN 0.514 nan 8.380 nan 0.000 0.437 42 S N 0.416 116.111 115.700 -0.009 0.000 2.325 42 S HA 0.148 4.619 4.470 0.002 0.000 0.214 42 S C 1.962 176.555 174.600 -0.013 0.000 1.031 42 S CA 0.194 58.384 58.200 -0.017 0.000 0.972 42 S CB -0.144 63.041 63.200 -0.025 0.000 0.908 42 S HN 0.154 nan 8.310 nan 0.000 0.453 43 I N 1.565 122.129 120.570 -0.010 0.000 2.145 43 I HA -0.215 3.956 4.170 0.002 0.000 0.244 43 I C 2.268 178.393 176.117 0.014 0.000 1.075 43 I CA 1.161 62.459 61.300 -0.002 0.000 1.332 43 I CB -0.676 37.328 38.000 0.006 0.000 1.033 43 I HN 0.188 nan 8.210 nan 0.000 0.410 44 V N 1.318 121.242 119.914 0.017 0.000 2.231 44 V HA -0.376 3.745 4.120 0.002 0.000 0.250 44 V C 2.647 178.759 176.094 0.030 0.000 1.058 44 V CA 2.672 64.986 62.300 0.022 0.000 1.022 44 V CB -0.964 30.866 31.823 0.010 0.000 0.640 44 V HN 0.643 nan 8.190 nan 0.000 0.445 45 S N -0.724 114.990 115.700 0.023 0.000 2.402 45 S HA -0.274 4.197 4.470 0.002 0.000 0.229 45 S C 1.855 176.500 174.600 0.074 0.000 1.021 45 S CA 1.534 59.757 58.200 0.039 0.000 0.974 45 S CB -0.500 62.707 63.200 0.012 0.000 0.800 45 S HN 0.707 nan 8.310 nan 0.000 0.484 46 Q N 0.995 120.825 119.800 0.050 0.000 2.084 46 Q HA 0.051 4.392 4.340 0.002 0.000 0.202 46 Q C 2.251 178.327 176.000 0.125 0.000 0.978 46 Q CA 1.450 57.300 55.803 0.078 0.000 0.844 46 Q CB -0.520 28.233 28.738 0.025 0.000 0.898 46 Q HN 0.554 nan 8.270 nan 0.000 0.426 47 L N 0.197 121.470 121.223 0.083 0.000 2.093 47 L HA -0.183 4.158 4.340 0.002 0.000 0.208 47 L C 2.211 179.141 176.870 0.100 0.000 1.085 47 L CA 0.846 55.733 54.840 0.078 0.000 0.755 47 L CB -0.345 41.750 42.059 0.060 0.000 0.904 47 L HN 0.243 nan 8.230 nan 0.000 0.435 48 L N -1.588 119.704 121.223 0.116 0.000 2.156 48 L HA -0.194 4.147 4.340 0.002 0.000 0.208 48 L C 2.510 179.466 176.870 0.143 0.000 1.095 48 L CA 0.984 55.898 54.840 0.124 0.000 0.770 48 L CB -0.476 41.645 42.059 0.104 0.000 0.914 48 L HN 0.178 nan 8.230 nan 0.000 0.439 49 F N 0.933 120.895 119.950 0.019 0.000 2.084 49 F HA -0.169 4.358 4.527 0.001 0.000 0.296 49 F C 2.219 178.027 175.800 0.013 0.000 1.111 49 F CA 1.432 59.441 58.000 0.014 0.000 1.224 49 F CB -0.224 38.780 39.000 0.007 0.000 0.991 49 F HN -0.160 nan 8.300 nan 0.000 0.471 50 L N 0.124 121.381 121.223 0.056 0.000 2.042 50 L HA -0.234 4.107 4.340 0.002 0.000 0.210 50 L C 2.676 179.484 176.870 -0.102 0.000 1.076 50 L CA 1.359 56.165 54.840 -0.056 0.000 0.749 50 L CB -1.305 40.778 42.059 0.041 0.000 0.893 50 L HN 0.268 nan 8.230 nan 0.000 0.432 51 A N -0.481 122.313 122.820 -0.043 0.000 2.119 51 A HA 0.071 4.392 4.320 0.002 0.000 0.217 51 A C 2.436 179.979 177.584 -0.068 0.000 1.153 51 A CA 1.249 53.262 52.037 -0.039 0.000 0.692 51 A CB -0.375 18.630 19.000 0.009 0.000 0.799 51 A HN 0.399 nan 8.150 nan 0.000 0.458 52 A N 0.174 122.925 122.820 -0.115 0.000 1.874 52 A HA -0.054 4.267 4.320 0.002 0.000 0.214 52 A C 1.869 179.341 177.584 -0.185 0.000 1.189 52 A CA 1.306 53.265 52.037 -0.130 0.000 0.615 52 A CB -0.439 18.475 19.000 -0.143 0.000 0.830 52 A HN 0.556 nan 8.150 nan 0.000 0.443 53 E N -0.534 119.479 120.200 -0.311 0.000 2.023 53 E HA -0.166 4.185 4.350 0.002 0.000 0.196 53 E C -0.040 176.470 176.600 -0.150 0.000 1.003 53 E CA 1.362 57.599 56.400 -0.273 0.000 0.809 53 E CB -0.019 29.465 29.700 -0.361 0.000 0.755 53 E HN 0.580 nan 8.360 nan 0.000 0.449 54 D N -1.224 119.101 120.400 -0.124 0.000 2.375 54 D HA 0.085 4.726 4.640 0.002 0.000 0.241 54 D C -2.333 173.929 176.300 -0.063 0.000 1.361 54 D CA -1.779 52.175 54.000 -0.078 0.000 0.995 54 D CB 1.372 42.134 40.800 -0.062 0.000 1.312 54 D HN -0.208 nan 8.370 nan 0.000 0.576 55 P HA 0.020 nan 4.420 nan 0.000 0.252 55 P C 0.143 177.417 177.300 -0.044 0.000 1.265 55 P CA 0.404 63.473 63.100 -0.051 0.000 0.775 55 P CB 0.615 32.284 31.700 -0.053 0.000 1.128 56 E N -0.812 119.365 120.200 -0.038 0.000 2.332 56 E HA 0.102 4.452 4.350 0.002 0.000 0.202 56 E C 0.778 177.365 176.600 -0.022 0.000 0.877 56 E CA 0.140 56.522 56.400 -0.030 0.000 0.979 56 E CB 0.035 29.719 29.700 -0.027 0.000 0.969 56 E HN 0.154 nan 8.360 nan 0.000 0.495 57 K N 2.238 122.624 120.400 -0.022 0.000 2.355 57 K HA 0.054 4.375 4.320 0.002 0.000 0.270 57 K C 0.466 177.062 176.600 -0.008 0.000 1.003 57 K CA 0.164 56.443 56.287 -0.013 0.000 0.957 57 K CB 0.722 33.213 32.500 -0.015 0.000 0.939 57 K HN 0.086 nan 8.250 nan 0.000 0.482 58 E N 2.069 122.271 120.200 0.003 0.000 2.392 58 E HA 0.180 4.531 4.350 0.002 0.000 0.256 58 E C -0.426 176.182 176.600 0.014 0.000 1.145 58 E CA -0.209 56.199 56.400 0.013 0.000 0.929 58 E CB 0.642 30.359 29.700 0.029 0.000 0.998 58 E HN 0.356 nan 8.360 nan 0.000 0.442 59 I N 1.146 121.728 120.570 0.020 0.000 2.730 59 I HA 0.229 4.400 4.170 0.002 0.000 0.298 59 I C -0.776 175.357 176.117 0.027 0.000 1.089 59 I CA -0.689 60.619 61.300 0.014 0.000 1.041 59 I CB 2.357 40.363 38.000 0.010 0.000 1.235 59 I HN 0.308 nan 8.210 nan 0.000 0.423 60 S N 4.851 120.552 115.700 0.002 0.000 2.521 60 S HA 0.637 5.108 4.470 0.002 0.000 0.295 60 S C -1.062 173.497 174.600 -0.069 0.000 1.098 60 S CA -0.466 57.747 58.200 0.022 0.000 0.999 60 S CB 2.168 65.417 63.200 0.083 0.000 1.034 60 S HN 0.408 nan 8.310 nan 0.000 0.483 61 L N 4.320 125.566 121.223 0.037 0.000 2.342 61 L HA 0.562 4.903 4.340 0.002 0.000 0.276 61 L C -1.691 175.302 176.870 0.205 0.000 0.997 61 L CA -0.355 54.499 54.840 0.024 0.000 0.838 61 L CB 0.292 42.381 42.059 0.050 0.000 1.224 61 L HN 0.526 nan 8.230 nan 0.000 0.416 62 Y N 5.289 125.603 120.300 0.024 0.000 2.301 62 Y HA 0.575 5.126 4.550 0.003 0.000 0.325 62 Y C 0.273 176.184 175.900 0.019 0.000 1.203 62 Y CA -1.297 56.819 58.100 0.026 0.000 1.255 62 Y CB 0.925 39.397 38.460 0.020 0.000 1.232 62 Y HN 0.388 nan 8.280 nan 0.000 0.501 63 I N 2.398 123.083 120.570 0.190 0.000 2.569 63 I HA 0.282 4.453 4.170 0.002 0.000 0.290 63 I C -0.716 175.448 176.117 0.079 0.000 1.088 63 I CA -0.712 60.655 61.300 0.112 0.000 1.047 63 I CB 2.123 40.181 38.000 0.096 0.000 1.237 63 I HN 0.491 nan 8.210 nan 0.000 0.421 64 N N 3.413 122.151 118.700 0.063 0.000 2.751 64 N HA 0.208 4.949 4.740 0.002 0.000 0.234 64 N C -1.697 173.837 175.510 0.040 0.000 1.403 64 N CA -0.106 52.974 53.050 0.049 0.000 0.747 64 N CB 1.199 39.716 38.487 0.050 0.000 1.326 64 N HN 0.555 nan 8.380 nan 0.000 0.532 65 S N 1.589 117.313 115.700 0.039 0.000 2.521 65 S HA 0.610 5.081 4.470 0.002 0.000 0.295 65 S C -2.198 172.420 174.600 0.029 0.000 1.098 65 S CA -1.439 56.781 58.200 0.034 0.000 0.999 65 S CB 1.479 64.701 63.200 0.037 0.000 1.034 65 S HN 0.314 nan 8.310 nan 0.000 0.483 66 P HA 0.282 nan 4.420 nan 0.000 0.249 66 P C 0.788 178.096 177.300 0.013 0.000 1.229 66 P CA 0.647 63.761 63.100 0.022 0.000 0.788 66 P CB -0.295 31.424 31.700 0.031 0.000 1.072 67 G N -1.213 107.599 108.800 0.020 0.000 2.447 67 G HA2 0.292 4.253 3.960 0.002 0.000 0.220 67 G HA3 0.292 4.253 3.960 0.002 0.000 0.220 67 G C -0.263 174.652 174.900 0.026 0.000 1.261 67 G CA -0.321 44.793 45.100 0.023 0.000 1.000 67 G HN 0.596 nan 8.290 nan 0.000 0.515 68 G N -1.693 107.122 108.800 0.025 0.000 2.441 68 G HA2 0.574 4.535 3.960 0.002 0.000 0.222 68 G HA3 0.574 4.535 3.960 0.002 0.000 0.222 68 G C 0.266 175.168 174.900 0.002 0.000 1.254 68 G CA 0.948 46.058 45.100 0.016 0.000 0.959 68 G HN 2.319 nan 8.290 nan 0.000 0.474 69 S N -0.062 115.635 115.700 -0.004 0.000 2.544 69 S HA 0.213 4.684 4.470 0.002 0.000 0.290 69 S C 1.808 176.386 174.600 -0.035 0.000 1.276 69 S CA 0.172 58.361 58.200 -0.017 0.000 1.075 69 S CB -0.104 63.089 63.200 -0.013 0.000 0.849 69 S HN 0.507 nan 8.310 nan 0.000 0.494 70 I N 4.161 124.698 120.570 -0.056 0.000 2.252 70 I HA -0.163 4.008 4.170 0.002 0.000 0.245 70 I C 2.733 178.799 176.117 -0.085 0.000 1.102 70 I CA 1.642 62.884 61.300 -0.097 0.000 1.385 70 I CB -0.736 37.196 38.000 -0.113 0.000 1.064 70 I HN 0.875 nan 8.210 nan 0.000 0.414 71 T N -0.995 113.526 114.554 -0.055 0.000 2.915 71 T HA -0.046 4.305 4.350 0.002 0.000 0.269 71 T C 1.853 176.542 174.700 -0.018 0.000 1.071 71 T CA 0.964 63.042 62.100 -0.037 0.000 1.132 71 T CB -0.258 68.594 68.868 -0.027 0.000 0.878 71 T HN 0.336 nan 8.240 nan 0.000 0.479 72 A N 1.664 124.476 122.820 -0.014 0.000 1.874 72 A HA 0.422 4.742 4.320 0.002 0.000 0.214 72 A C 2.728 180.325 177.584 0.021 0.000 1.189 72 A CA 1.169 53.209 52.037 0.004 0.000 0.615 72 A CB -1.488 17.514 19.000 0.004 0.000 0.830 72 A HN 0.567 nan 8.150 nan 0.000 0.443 73 G N -0.362 108.444 108.800 0.010 0.000 2.469 73 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 73 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 73 G C 1.440 176.391 174.900 0.086 0.000 1.150 73 G CA 1.419 46.543 45.100 0.041 0.000 0.763 73 G HN 0.345 nan 8.290 nan 0.000 0.561 74 M N 1.088 120.704 119.600 0.026 0.000 2.374 74 M HA 0.138 4.619 4.480 0.002 0.000 0.264 74 M C 2.862 179.249 176.300 0.144 0.000 1.067 74 M CA 0.812 56.164 55.300 0.088 0.000 1.103 74 M CB -1.043 31.554 32.600 -0.005 0.000 1.402 74 M HN 0.326 nan 8.290 nan 0.000 0.444 75 A N 0.576 123.449 122.820 0.088 0.000 1.930 75 A HA -0.078 4.242 4.320 0.002 0.000 0.217 75 A C 2.246 179.885 177.584 0.091 0.000 1.175 75 A CA 1.106 53.185 52.037 0.070 0.000 0.627 75 A CB -0.570 18.452 19.000 0.036 0.000 0.815 75 A HN 0.430 nan 8.150 nan 0.000 0.443 76 I N -2.286 118.353 120.570 0.116 0.000 2.162 76 I HA -0.203 3.968 4.170 0.002 0.000 0.238 76 I C 2.404 178.617 176.117 0.159 0.000 1.076 76 I CA 1.573 62.944 61.300 0.118 0.000 1.353 76 I CB -0.585 37.487 38.000 0.121 0.000 1.063 76 I HN 0.483 nan 8.210 nan 0.000 0.408 77 Y N 2.357 122.727 120.300 0.116 0.000 2.030 77 Y HA -0.417 4.134 4.550 0.002 0.000 0.272 77 Y C 2.267 178.235 175.900 0.113 0.000 1.185 77 Y CA 2.207 60.393 58.100 0.145 0.000 1.120 77 Y CB -0.513 38.099 38.460 0.253 0.000 0.955 77 Y HN 0.224 nan 8.280 nan 0.000 0.495 78 D N -0.876 119.635 120.400 0.185 0.000 2.158 78 D HA -0.174 4.467 4.640 0.002 0.000 0.197 78 D C 2.126 178.446 176.300 0.034 0.000 0.995 78 D CA 2.067 56.117 54.000 0.083 0.000 0.846 78 D CB -0.481 40.397 40.800 0.131 0.000 0.941 78 D HN 0.473 nan 8.370 nan 0.000 0.456 79 T N 0.512 115.091 114.554 0.043 0.000 2.812 79 T HA -0.065 4.286 4.350 0.002 0.000 0.264 79 T C 2.162 176.907 174.700 0.075 0.000 1.042 79 T CA 0.680 62.820 62.100 0.067 0.000 1.140 79 T CB -0.113 68.781 68.868 0.044 0.000 0.870 79 T HN 0.113 nan 8.240 nan 0.000 0.445 80 M N 1.217 120.817 119.600 0.000 0.000 2.151 80 M HA -0.218 4.263 4.480 0.002 0.000 0.256 80 M C 2.600 178.864 176.300 -0.060 0.000 1.072 80 M CA 1.687 56.964 55.300 -0.039 0.000 1.090 80 M CB -0.464 32.078 32.600 -0.097 0.000 1.294 80 M HN 0.136 nan 8.290 nan 0.000 0.415 81 Q N -0.800 118.918 119.800 -0.137 0.000 2.224 81 Q HA -0.138 4.203 4.340 0.002 0.000 0.203 81 Q C 1.901 177.888 176.000 -0.022 0.000 0.970 81 Q CA 1.455 57.188 55.803 -0.117 0.000 0.865 81 Q CB -0.772 27.853 28.738 -0.188 0.000 0.922 81 Q HN 0.570 nan 8.270 nan 0.000 0.445 82 F N 2.230 122.134 119.950 -0.077 0.000 2.146 82 F HA -0.029 4.499 4.527 0.001 0.000 0.298 82 F C 1.256 177.035 175.800 -0.034 0.000 1.096 82 F CA 0.170 58.144 58.000 -0.043 0.000 1.275 82 F CB 0.068 39.052 39.000 -0.027 0.000 1.008 82 F HN 0.012 nan 8.300 nan 0.000 0.480 83 I N -0.488 120.059 120.570 -0.038 0.000 2.638 83 I HA 0.107 4.277 4.170 0.002 0.000 0.286 83 I C 1.209 177.232 176.117 -0.157 0.000 1.088 83 I CA -0.645 60.587 61.300 -0.113 0.000 1.397 83 I CB 1.032 39.060 38.000 0.046 0.000 1.414 83 I HN 0.056 nan 8.210 nan 0.000 0.566 84 K N 3.248 123.551 120.400 -0.162 0.000 1.991 84 K HA 0.024 4.345 4.320 0.002 0.000 0.212 84 K C -1.403 175.152 176.600 -0.076 0.000 1.049 84 K CA 0.960 57.173 56.287 -0.124 0.000 0.932 84 K CB -1.670 30.766 32.500 -0.107 0.000 0.717 84 K HN 0.568 nan 8.250 nan 0.000 0.441 85 P HA -0.083 nan 4.420 nan 0.000 0.266 85 P C -0.736 176.548 177.300 -0.027 0.000 1.186 85 P CA 0.777 63.858 63.100 -0.032 0.000 0.767 85 P CB 0.435 32.122 31.700 -0.021 0.000 0.820 86 K N 0.673 121.063 120.400 -0.015 0.000 2.098 86 K HA 0.466 4.787 4.320 0.002 0.000 0.257 86 K C -0.729 175.875 176.600 0.007 0.000 0.999 86 K CA -0.755 55.526 56.287 -0.009 0.000 0.924 86 K CB 0.800 33.300 32.500 0.000 0.000 1.028 86 K HN 0.100 nan 8.250 nan 0.000 0.466 87 V N 2.284 122.205 119.914 0.011 0.000 2.380 87 V HA 0.105 4.226 4.120 0.002 0.000 0.286 87 V C -0.479 175.648 176.094 0.056 0.000 1.015 87 V CA -0.784 61.534 62.300 0.029 0.000 0.834 87 V CB 1.126 32.958 31.823 0.015 0.000 1.009 87 V HN 0.896 nan 8.190 nan 0.000 0.428 88 S N 3.007 118.769 115.700 0.103 0.000 2.562 88 S HA 0.721 5.192 4.470 0.002 0.000 0.275 88 S C 0.132 174.858 174.600 0.210 0.000 1.281 88 S CA -0.518 57.788 58.200 0.177 0.000 1.045 88 S CB 1.486 64.864 63.200 0.296 0.000 0.962 88 S HN 0.863 nan 8.310 nan 0.000 0.503 89 T N -0.045 114.638 114.554 0.215 0.000 2.856 89 T HA 0.739 5.090 4.350 0.002 0.000 0.283 89 T C -0.443 174.431 174.700 0.291 0.000 1.008 89 T CA -0.883 61.346 62.100 0.214 0.000 0.997 89 T CB 0.518 69.456 68.868 0.117 0.000 0.992 89 T HN 0.654 nan 8.240 nan 0.000 0.454 90 I N 1.769 122.490 120.570 0.251 0.000 2.466 90 I HA 0.390 4.561 4.170 0.002 0.000 0.289 90 I C -0.195 175.983 176.117 0.102 0.000 1.026 90 I CA -1.027 60.373 61.300 0.168 0.000 1.078 90 I CB 1.996 39.989 38.000 -0.011 0.000 1.249 90 I HN 0.859 nan 8.210 nan 0.000 0.429 91 C N 8.268 127.613 119.300 0.075 0.000 2.203 91 C HA 0.562 5.022 4.460 0.002 0.000 0.325 91 C C -0.018 174.986 174.990 0.023 0.000 1.156 91 C CA -0.484 58.566 59.018 0.053 0.000 1.597 91 C CB -0.884 26.885 27.740 0.049 0.000 2.148 91 C HN 0.752 nan 8.230 nan 0.000 0.472 92 I N 7.771 128.349 120.570 0.014 0.000 2.354 92 I HA 0.636 4.807 4.170 0.002 0.000 0.286 92 I C 0.814 176.941 176.117 0.018 0.000 1.007 92 I CA 1.427 62.724 61.300 -0.005 0.000 1.167 92 I CB 0.650 38.626 38.000 -0.040 0.000 1.320 92 I HN 1.025 nan 8.210 nan 0.000 0.458 93 G N 6.713 115.523 108.800 0.016 0.000 3.299 93 G HA2 -0.232 3.728 3.960 0.002 0.000 0.251 93 G HA3 -0.232 3.728 3.960 0.002 0.000 0.251 93 G C -0.488 174.429 174.900 0.028 0.000 1.741 93 G CA 0.213 45.326 45.100 0.023 0.000 1.151 93 G HN 0.746 nan 8.290 nan 0.000 0.561 94 M N 1.036 120.656 119.600 0.034 0.000 2.386 94 M HA 0.866 5.347 4.480 0.002 0.000 0.293 94 M C -0.917 175.405 176.300 0.036 0.000 1.120 94 M CA 0.042 55.365 55.300 0.039 0.000 0.909 94 M CB 2.161 34.788 32.600 0.045 0.000 1.661 94 M HN 2.087 nan 8.290 nan 0.000 0.452 95 A N 3.685 126.523 122.820 0.030 0.000 2.702 95 A HA 0.896 5.216 4.320 0.002 0.000 0.305 95 A C -0.939 176.642 177.584 -0.006 0.000 1.213 95 A CA -0.135 51.916 52.037 0.023 0.000 0.745 95 A CB 0.053 19.071 19.000 0.031 0.000 1.161 95 A HN 1.218 nan 8.150 nan 0.000 0.445 96 A N 1.101 123.907 122.820 -0.024 0.000 2.299 96 A HA 0.906 5.227 4.320 0.002 0.000 0.332 96 A C 0.971 178.492 177.584 -0.106 0.000 1.131 96 A CA 0.393 52.367 52.037 -0.105 0.000 0.844 96 A CB 0.665 19.588 19.000 -0.129 0.000 1.251 96 A HN 1.900 nan 8.150 nan 0.000 0.486 97 S N -0.930 114.641 115.700 -0.216 0.000 3.927 97 S HA -0.247 4.224 4.470 0.002 0.000 0.618 97 S C 1.621 176.237 174.600 0.026 0.000 2.201 97 S CA 1.545 59.682 58.200 -0.104 0.000 4.160 97 S CB -0.931 62.260 63.200 -0.014 0.000 0.266 97 S HN 0.810 nan 8.310 nan 0.000 0.760 98 M N 1.448 121.071 119.600 0.039 0.000 2.435 98 M HA -0.086 4.395 4.480 0.002 0.000 0.262 98 M C 2.138 178.533 176.300 0.158 0.000 1.065 98 M CA 1.919 57.267 55.300 0.079 0.000 1.076 98 M CB -2.117 30.488 32.600 0.007 0.000 1.403 98 M HN 0.708 nan 8.290 nan 0.000 0.454 99 G N 0.137 108.990 108.800 0.088 0.000 2.453 99 G HA2 -0.096 3.865 3.960 0.002 0.000 0.215 99 G HA3 -0.096 3.865 3.960 0.002 0.000 0.215 99 G C 1.623 176.578 174.900 0.092 0.000 1.201 99 G CA 1.127 46.276 45.100 0.082 0.000 0.784 99 G HN 0.529 nan 8.290 nan 0.000 0.545 100 A N 0.025 122.882 122.820 0.061 0.000 2.032 100 A HA -0.003 4.318 4.320 0.002 0.000 0.221 100 A C 2.158 179.787 177.584 0.075 0.000 1.165 100 A CA 1.673 53.736 52.037 0.043 0.000 0.645 100 A CB -0.532 18.467 19.000 -0.002 0.000 0.807 100 A HN 0.412 nan 8.150 nan 0.000 0.453 101 F N 0.396 120.343 119.950 -0.004 0.000 2.084 101 F HA -0.101 4.427 4.527 0.001 0.000 0.296 101 F C 1.902 177.731 175.800 0.049 0.000 1.111 101 F CA 1.767 59.769 58.000 0.003 0.000 1.224 101 F CB -0.201 38.784 39.000 -0.025 0.000 0.991 101 F HN 0.134 nan 8.300 nan 0.000 0.471 102 L N -0.297 121.041 121.223 0.192 0.000 2.275 102 L HA -0.176 4.165 4.340 0.002 0.000 0.215 102 L C 2.287 179.184 176.870 0.045 0.000 1.119 102 L CA 0.437 55.365 54.840 0.146 0.000 0.790 102 L CB -0.714 41.464 42.059 0.198 0.000 0.919 102 L HN 0.304 nan 8.230 nan 0.000 0.443 103 L N 0.715 121.954 121.223 0.027 0.000 1.961 103 L HA -0.124 4.217 4.340 0.002 0.000 0.210 103 L C 2.647 179.498 176.870 -0.032 0.000 1.072 103 L CA 2.140 56.990 54.840 0.017 0.000 0.749 103 L CB -0.827 41.246 42.059 0.023 0.000 0.889 103 L HN 0.117 nan 8.230 nan 0.000 0.432 104 A N -0.582 122.185 122.820 -0.088 0.000 2.131 104 A HA -0.048 4.272 4.320 0.002 0.000 0.220 104 A C 2.115 179.620 177.584 -0.131 0.000 1.158 104 A CA 1.480 53.445 52.037 -0.121 0.000 0.665 104 A CB -1.120 17.781 19.000 -0.165 0.000 0.795 104 A HN 0.612 nan 8.150 nan 0.000 0.460 105 A N -0.416 122.329 122.820 -0.125 0.000 2.302 105 A HA 0.489 4.810 4.320 0.002 0.000 0.219 105 A C 1.210 178.784 177.584 -0.016 0.000 1.243 105 A CA 0.478 52.505 52.037 -0.017 0.000 0.856 105 A CB -0.798 18.297 19.000 0.159 0.000 0.893 105 A HN 0.649 nan 8.150 nan 0.000 0.491 106 G N -0.487 108.299 108.800 -0.023 0.000 2.539 106 G HA2 0.397 4.358 3.960 0.002 0.000 0.258 106 G HA3 0.397 4.358 3.960 0.002 0.000 0.258 106 G C -0.142 174.738 174.900 -0.033 0.000 1.202 106 G CA -0.367 44.725 45.100 -0.014 0.000 0.851 106 G HN 0.333 nan 8.290 nan 0.000 0.556 107 E N 0.189 120.374 120.200 -0.025 0.000 2.694 107 E HA 0.029 4.380 4.350 0.002 0.000 0.250 107 E C 0.202 176.772 176.600 -0.049 0.000 0.963 107 E CA 0.126 56.507 56.400 -0.032 0.000 0.949 107 E CB 0.277 29.969 29.700 -0.014 0.000 0.911 107 E HN 0.170 nan 8.360 nan 0.000 0.500 108 K N 3.137 123.508 120.400 -0.048 0.000 2.511 108 K HA 0.237 4.558 4.320 0.002 0.000 0.280 108 K C 1.070 177.629 176.600 -0.068 0.000 1.008 108 K CA 1.295 57.547 56.287 -0.058 0.000 1.050 108 K CB 0.164 32.638 32.500 -0.043 0.000 0.889 108 K HN 0.755 nan 8.250 nan 0.000 0.484 109 G N 2.501 111.241 108.800 -0.100 0.000 2.195 109 G HA2 -0.232 3.729 3.960 0.002 0.000 0.246 109 G HA3 -0.232 3.729 3.960 0.002 0.000 0.246 109 G C 0.111 174.906 174.900 -0.176 0.000 0.984 109 G CA 0.005 45.040 45.100 -0.109 0.000 0.633 109 G HN 0.450 nan 8.290 nan 0.000 0.525 110 K N 0.474 120.746 120.400 -0.213 0.000 3.239 110 K HA 0.272 4.593 4.320 0.002 0.000 0.204 110 K C 0.224 176.556 176.600 -0.447 0.000 1.126 110 K CA -0.299 55.809 56.287 -0.298 0.000 0.948 110 K CB 0.720 33.219 32.500 -0.001 0.000 0.818 110 K HN 0.432 nan 8.250 nan 0.000 0.480 111 R N 0.874 121.010 120.500 -0.607 0.000 2.388 111 R HA 0.386 4.727 4.340 0.002 0.000 0.314 111 R C -0.868 175.157 176.300 -0.459 0.000 0.959 111 R CA -0.615 55.270 56.100 -0.359 0.000 0.851 111 R CB 0.948 31.147 30.300 -0.169 0.000 1.168 111 R HN -0.023 nan 8.270 nan 0.000 0.472 112 Y N 0.560 120.868 120.300 0.012 0.000 2.621 112 Y HA 0.829 5.380 4.550 0.001 0.000 0.334 112 Y C 0.153 176.050 175.900 -0.004 0.000 1.074 112 Y CA -1.352 56.748 58.100 0.001 0.000 1.149 112 Y CB 1.793 40.248 38.460 -0.009 0.000 1.302 112 Y HN 0.584 nan 8.280 nan 0.000 0.501 113 A N 1.006 123.924 122.820 0.163 0.000 2.566 113 A HA 0.648 4.969 4.320 0.002 0.000 0.297 113 A C -1.545 176.072 177.584 0.054 0.000 1.059 113 A CA -0.799 51.286 52.037 0.080 0.000 0.691 113 A CB 0.936 19.968 19.000 0.054 0.000 1.282 113 A HN 0.712 nan 8.150 nan 0.000 0.401 114 L N 1.966 123.202 121.223 0.021 0.000 2.466 114 L HA 0.241 4.582 4.340 0.002 0.000 0.257 114 L C -1.327 175.550 176.870 0.012 0.000 1.189 114 L CA -1.730 53.113 54.840 0.004 0.000 0.813 114 L CB 0.642 42.691 42.059 -0.018 0.000 1.118 114 L HN 0.517 nan 8.230 nan 0.000 0.471 115 P HA -0.183 nan 4.420 nan 0.000 0.217 115 P C 0.399 177.705 177.300 0.009 0.000 1.158 115 P CA 1.638 64.744 63.100 0.009 0.000 0.887 115 P CB 0.143 31.845 31.700 0.004 0.000 0.792 116 N N -2.323 116.381 118.700 0.006 0.000 2.230 116 N HA 0.092 4.833 4.740 0.002 0.000 0.202 116 N C 0.006 175.522 175.510 0.010 0.000 1.119 116 N CA 0.002 53.056 53.050 0.007 0.000 0.851 116 N CB -0.040 38.449 38.487 0.002 0.000 0.990 116 N HN -0.016 nan 8.380 nan 0.000 0.497 117 S N 0.631 116.340 115.700 0.014 0.000 2.572 117 S HA -0.006 4.465 4.470 0.002 0.000 0.262 117 S C 0.317 174.932 174.600 0.025 0.000 1.375 117 S CA 0.240 58.451 58.200 0.019 0.000 0.996 117 S CB 0.711 63.924 63.200 0.022 0.000 0.892 117 S HN 0.255 nan 8.310 nan 0.000 0.562 118 E N -0.293 119.927 120.200 0.033 0.000 2.367 118 E HA 0.620 4.971 4.350 0.002 0.000 0.273 118 E C -1.865 174.761 176.600 0.043 0.000 0.903 118 E CA -0.614 55.815 56.400 0.047 0.000 0.764 118 E CB 1.667 31.406 29.700 0.065 0.000 1.252 118 E HN 0.317 nan 8.360 nan 0.000 0.446 119 V N 3.884 123.820 119.914 0.037 0.000 2.638 119 V HA 0.466 4.587 4.120 0.002 0.000 0.306 119 V C -0.680 175.387 176.094 -0.045 0.000 1.052 119 V CA -0.759 61.538 62.300 -0.006 0.000 0.885 119 V CB 1.867 33.676 31.823 -0.023 0.000 0.999 119 V HN 0.665 nan 8.190 nan 0.000 0.424 120 M N 7.488 127.016 119.600 -0.121 0.000 2.151 120 M HA 0.602 5.083 4.480 0.002 0.000 0.290 120 M C -1.360 174.731 176.300 -0.348 0.000 0.965 120 M CA -0.482 54.635 55.300 -0.305 0.000 0.930 120 M CB 1.566 33.881 32.600 -0.475 0.000 1.560 120 M HN 0.759 nan 8.290 nan 0.000 0.438 121 I N 3.373 123.754 120.570 -0.314 0.000 2.460 121 I HA 0.710 4.881 4.170 0.002 0.000 0.298 121 I C -0.569 175.457 176.117 -0.152 0.000 0.989 121 I CA -0.461 60.709 61.300 -0.216 0.000 1.173 121 I CB 1.784 39.700 38.000 -0.140 0.000 1.338 121 I HN 0.902 nan 8.210 nan 0.000 0.456 122 H N 2.895 121.888 119.070 -0.129 0.000 3.110 122 H HA 0.443 5.000 4.556 0.001 0.000 0.277 122 H C -1.594 173.689 175.328 -0.075 0.000 1.571 122 H CA -1.228 54.750 56.048 -0.117 0.000 1.206 122 H CB 1.105 30.778 29.762 -0.148 0.000 1.852 122 H HN 0.744 nan 8.280 nan 0.000 0.629 123 Q N 0.734 120.490 119.800 -0.074 0.000 2.214 123 Q HA 0.520 4.861 4.340 0.002 0.000 0.251 123 Q C -2.774 173.057 176.000 -0.281 0.000 0.936 123 Q CA -1.978 53.746 55.803 -0.132 0.000 0.894 123 Q CB 1.697 30.373 28.738 -0.105 0.000 1.252 123 Q HN 0.305 nan 8.270 nan 0.000 0.448 124 P HA 0.008 nan 4.420 nan 0.000 0.269 124 P C -1.078 176.112 177.300 -0.184 0.000 1.211 124 P CA 0.157 63.162 63.100 -0.158 0.000 0.781 124 P CB 0.436 32.075 31.700 -0.101 0.000 0.877 125 L N 1.158 122.290 121.223 -0.152 0.000 2.346 125 L HA 0.841 5.182 4.340 0.002 0.000 0.274 125 L C 0.768 177.594 176.870 -0.073 0.000 1.007 125 L CA -0.139 54.629 54.840 -0.120 0.000 0.818 125 L CB 2.100 44.091 42.059 -0.114 0.000 1.284 125 L HN 0.567 nan 8.230 nan 0.000 0.424 126 G N 0.550 109.314 108.800 -0.060 0.000 2.619 126 G HA2 0.711 4.672 3.960 0.002 0.000 0.305 126 G HA3 0.711 4.672 3.960 0.002 0.000 0.305 126 G C -1.572 173.307 174.900 -0.035 0.000 1.330 126 G CA -0.112 44.962 45.100 -0.043 0.000 0.789 126 G HN 0.831 nan 8.290 nan 0.000 0.487 127 G N -1.805 106.979 108.800 -0.028 0.000 2.704 127 G HA2 0.850 4.811 3.960 0.002 0.000 0.293 127 G HA3 0.850 4.811 3.960 0.002 0.000 0.293 127 G C -1.285 173.603 174.900 -0.020 0.000 1.421 127 G CA 0.347 45.433 45.100 -0.023 0.000 0.870 127 G HN 1.810 nan 8.290 nan 0.000 0.492 128 A N 0.339 123.149 122.820 -0.017 0.000 2.437 128 A HA 0.820 5.141 4.320 0.002 0.000 0.293 128 A C -0.970 176.607 177.584 -0.012 0.000 1.038 128 A CA -0.499 51.529 52.037 -0.015 0.000 0.708 128 A CB 2.278 21.269 19.000 -0.016 0.000 1.251 128 A HN 0.687 nan 8.150 nan 0.000 0.409 129 Q N 0.736 120.529 119.800 -0.011 0.000 2.359 129 Q HA 0.729 5.070 4.340 0.002 0.000 0.274 129 Q C 0.190 176.185 176.000 -0.008 0.000 1.074 129 Q CA 0.741 56.539 55.803 -0.009 0.000 0.810 129 Q CB 2.207 30.940 28.738 -0.008 0.000 1.342 129 Q HN 2.303 nan 8.270 nan 0.000 0.427 130 G N 1.643 110.439 108.800 -0.007 0.000 2.250 130 G HA2 -0.112 3.849 3.960 0.002 0.000 0.196 130 G HA3 -0.112 3.849 3.960 0.002 0.000 0.196 130 G C -1.125 173.771 174.900 -0.006 0.000 1.308 130 G CA -0.757 44.339 45.100 -0.007 0.000 1.207 130 G HN 0.564 nan 8.290 nan 0.000 0.505 131 Q N 0.006 119.802 119.800 -0.006 0.000 2.317 131 Q HA 0.568 4.909 4.340 0.002 0.000 0.229 131 Q C 1.725 177.721 176.000 -0.006 0.000 0.984 131 Q CA -0.000 55.799 55.803 -0.006 0.000 0.911 131 Q CB 1.406 30.141 28.738 -0.005 0.000 1.217 131 Q HN 1.076 nan 8.270 nan 0.000 0.501 132 A N 0.915 123.731 122.820 -0.006 0.000 1.978 132 A HA -0.179 4.142 4.320 0.002 0.000 0.220 132 A C 1.909 179.488 177.584 -0.007 0.000 1.170 132 A CA 2.176 54.209 52.037 -0.006 0.000 0.636 132 A CB -0.549 18.448 19.000 -0.006 0.000 0.810 132 A HN 0.785 nan 8.150 nan 0.000 0.448 133 T N -0.514 114.036 114.554 -0.006 0.000 2.942 133 T HA -0.048 4.303 4.350 0.002 0.000 0.265 133 T C 1.735 176.430 174.700 -0.008 0.000 1.062 133 T CA 1.423 63.519 62.100 -0.007 0.000 1.139 133 T CB -0.108 68.757 68.868 -0.006 0.000 0.883 133 T HN 0.667 nan 8.240 nan 0.000 0.468 134 E N 0.722 120.917 120.200 -0.008 0.000 2.072 134 E HA 0.022 4.373 4.350 0.002 0.000 0.190 134 E C 2.096 178.690 176.600 -0.010 0.000 0.982 134 E CA 0.719 57.114 56.400 -0.009 0.000 0.803 134 E CB -0.175 29.521 29.700 -0.008 0.000 0.755 134 E HN 0.436 nan 8.360 nan 0.000 0.453 135 I N 1.312 121.876 120.570 -0.010 0.000 2.264 135 I HA -0.278 3.893 4.170 0.002 0.000 0.248 135 I C 2.588 178.698 176.117 -0.012 0.000 1.111 135 I CA 1.185 62.478 61.300 -0.011 0.000 1.382 135 I CB -0.210 37.784 38.000 -0.011 0.000 1.060 135 I HN 0.172 nan 8.210 nan 0.000 0.418 136 E N 1.444 121.638 120.200 -0.011 0.000 2.152 136 E HA -0.182 4.169 4.350 0.002 0.000 0.192 136 E C 2.315 178.907 176.600 -0.012 0.000 0.983 136 E CA 0.911 57.304 56.400 -0.011 0.000 0.818 136 E CB 0.074 29.768 29.700 -0.009 0.000 0.758 136 E HN 0.489 nan 8.360 nan 0.000 0.467 137 I N 0.688 121.251 120.570 -0.012 0.000 2.493 137 I HA -0.195 3.976 4.170 0.002 0.000 0.254 137 I C 2.381 178.489 176.117 -0.015 0.000 1.160 137 I CA 0.825 62.118 61.300 -0.013 0.000 1.445 137 I CB -0.176 37.817 38.000 -0.011 0.000 1.086 137 I HN 0.168 nan 8.210 nan 0.000 0.433 138 A N 0.562 123.372 122.820 -0.016 0.000 1.935 138 A HA 0.074 4.395 4.320 0.002 0.000 0.214 138 A C 2.555 180.126 177.584 -0.022 0.000 1.178 138 A CA 1.127 53.152 52.037 -0.020 0.000 0.640 138 A CB -0.577 18.411 19.000 -0.019 0.000 0.825 138 A HN 0.352 nan 8.150 nan 0.000 0.447 139 A N 0.474 123.282 122.820 -0.020 0.000 1.883 139 A HA -0.219 4.102 4.320 0.002 0.000 0.217 139 A C 2.098 179.669 177.584 -0.022 0.000 1.186 139 A CA 2.014 54.038 52.037 -0.021 0.000 0.624 139 A CB -0.486 18.503 19.000 -0.018 0.000 0.822 139 A HN 0.539 nan 8.150 nan 0.000 0.444 140 K N -1.003 119.386 120.400 -0.019 0.000 2.057 140 K HA -0.139 4.182 4.320 0.002 0.000 0.207 140 K C 2.380 178.968 176.600 -0.021 0.000 1.049 140 K CA 1.476 57.752 56.287 -0.018 0.000 0.931 140 K CB -0.172 32.319 32.500 -0.015 0.000 0.714 140 K HN 0.509 nan 8.250 nan 0.000 0.440 141 R N 1.159 121.645 120.500 -0.023 0.000 2.092 141 R HA -0.035 4.306 4.340 0.002 0.000 0.231 141 R C 2.160 178.439 176.300 -0.034 0.000 1.119 141 R CA 1.065 57.150 56.100 -0.026 0.000 0.970 141 R CB -0.108 30.176 30.300 -0.026 0.000 0.864 141 R HN 0.189 nan 8.270 nan 0.000 0.440 142 I N 0.462 121.011 120.570 -0.036 0.000 2.500 142 I HA -0.166 4.005 4.170 0.002 0.000 0.252 142 I C 1.635 177.727 176.117 -0.043 0.000 1.142 142 I CA 0.713 61.987 61.300 -0.044 0.000 1.451 142 I CB 0.189 38.161 38.000 -0.046 0.000 1.093 142 I HN 0.275 nan 8.210 nan 0.000 0.430 143 L N 0.012 121.214 121.223 -0.035 0.000 2.217 143 L HA -0.186 4.155 4.340 0.002 0.000 0.211 143 L C 2.366 179.218 176.870 -0.029 0.000 1.107 143 L CA 0.857 55.678 54.840 -0.031 0.000 0.783 143 L CB -0.366 41.679 42.059 -0.024 0.000 0.919 143 L HN 0.305 nan 8.230 nan 0.000 0.442 144 L N -0.419 120.786 121.223 -0.029 0.000 2.005 144 L HA -0.213 4.128 4.340 0.002 0.000 0.207 144 L C 2.509 179.357 176.870 -0.037 0.000 1.072 144 L CA 1.298 56.121 54.840 -0.028 0.000 0.744 144 L CB -0.272 41.772 42.059 -0.025 0.000 0.895 144 L HN 0.237 nan 8.230 nan 0.000 0.433 145 L N -0.561 120.633 121.223 -0.048 0.000 2.079 145 L HA -0.254 4.087 4.340 0.002 0.000 0.210 145 L C 2.779 179.605 176.870 -0.073 0.000 1.081 145 L CA 1.110 55.909 54.840 -0.069 0.000 0.752 145 L CB -0.632 41.380 42.059 -0.078 0.000 0.896 145 L HN 0.306 nan 8.230 nan 0.000 0.433 146 R N 0.253 120.718 120.500 -0.058 0.000 2.148 146 R HA -0.192 4.149 4.340 0.002 0.000 0.227 146 R C 1.568 177.849 176.300 -0.032 0.000 1.103 146 R CA 1.900 57.970 56.100 -0.049 0.000 0.983 146 R CB -0.121 30.153 30.300 -0.044 0.000 0.874 146 R HN 0.352 nan 8.270 nan 0.000 0.451 147 D N 0.026 120.409 120.400 -0.028 0.000 2.162 147 D HA -0.098 4.543 4.640 0.002 0.000 0.205 147 D C 1.903 178.196 176.300 -0.012 0.000 0.964 147 D CA 0.976 54.967 54.000 -0.014 0.000 0.847 147 D CB 0.156 40.949 40.800 -0.012 0.000 0.988 147 D HN 0.119 nan 8.370 nan 0.000 0.480 148 K N -0.053 120.331 120.400 -0.027 0.000 2.147 148 K HA -0.075 4.246 4.320 0.002 0.000 0.205 148 K C 1.918 178.499 176.600 -0.031 0.000 1.049 148 K CA 0.788 57.059 56.287 -0.027 0.000 0.936 148 K CB 0.013 32.487 32.500 -0.044 0.000 0.722 148 K HN 0.198 nan 8.250 nan 0.000 0.446 149 L N 0.685 121.872 121.223 -0.060 0.000 2.095 149 L HA -0.108 4.233 4.340 0.002 0.000 0.204 149 L C 2.024 178.931 176.870 0.062 0.000 1.080 149 L CA 0.666 55.470 54.840 -0.060 0.000 0.759 149 L CB -0.515 41.450 42.059 -0.156 0.000 0.914 149 L HN 0.192 nan 8.230 nan 0.000 0.439 150 N N 0.452 119.175 118.700 0.038 0.000 2.223 150 N HA -0.167 4.574 4.740 0.002 0.000 0.185 150 N C 1.761 177.310 175.510 0.065 0.000 1.016 150 N CA 1.179 54.265 53.050 0.060 0.000 0.863 150 N CB -0.037 38.472 38.487 0.037 0.000 0.983 150 N HN 0.323 nan 8.380 nan 0.000 0.429 151 K N 0.342 120.772 120.400 0.050 0.000 2.031 151 K HA 0.024 4.345 4.320 0.002 0.000 0.205 151 K C 1.931 178.567 176.600 0.061 0.000 1.049 151 K CA 0.592 56.906 56.287 0.046 0.000 0.939 151 K CB 0.045 32.565 32.500 0.033 0.000 0.717 151 K HN -0.087 nan 8.250 nan 0.000 0.438 152 V N 1.839 121.806 119.914 0.087 0.000 2.407 152 V HA -0.239 3.882 4.120 0.002 0.000 0.248 152 V C 2.172 178.308 176.094 0.069 0.000 1.055 152 V CA 1.463 63.820 62.300 0.095 0.000 1.049 152 V CB -0.359 31.554 31.823 0.150 0.000 0.662 152 V HN 0.340 nan 8.190 nan 0.000 0.455 153 L N -0.268 121.025 121.223 0.117 0.000 2.131 153 L HA -0.165 4.176 4.340 0.002 0.000 0.210 153 L C 2.633 179.536 176.870 0.055 0.000 1.092 153 L CA 1.399 56.288 54.840 0.082 0.000 0.759 153 L CB -0.541 41.605 42.059 0.144 0.000 0.903 153 L HN 0.406 nan 8.230 nan 0.000 0.435 154 A N -0.100 122.750 122.820 0.051 0.000 1.855 154 A HA -0.231 4.090 4.320 0.002 0.000 0.215 154 A C 2.067 179.653 177.584 0.005 0.000 1.191 154 A CA 1.616 53.667 52.037 0.023 0.000 0.613 154 A CB -0.435 18.578 19.000 0.022 0.000 0.829 154 A HN 0.439 nan 8.150 nan 0.000 0.442 155 E N -0.665 119.543 120.200 0.014 0.000 2.058 155 E HA -0.191 4.160 4.350 0.002 0.000 0.194 155 E C 2.347 178.945 176.600 -0.003 0.000 0.997 155 E CA 1.071 57.477 56.400 0.009 0.000 0.801 155 E CB -0.162 29.555 29.700 0.027 0.000 0.746 155 E HN 0.312 nan 8.360 nan 0.000 0.450 156 R N 0.135 120.631 120.500 -0.008 0.000 2.092 156 R HA -0.080 4.261 4.340 0.002 0.000 0.231 156 R C 2.605 178.889 176.300 -0.027 0.000 1.119 156 R CA 1.841 57.925 56.100 -0.026 0.000 0.970 156 R CB -1.039 29.222 30.300 -0.066 0.000 0.864 156 R HN 0.395 nan 8.270 nan 0.000 0.440 157 T N -3.793 110.751 114.554 -0.018 0.000 2.894 157 T HA 0.148 4.499 4.350 0.002 0.000 0.258 157 T C 1.575 176.237 174.700 -0.063 0.000 1.043 157 T CA 1.239 63.324 62.100 -0.024 0.000 1.141 157 T CB 0.154 69.023 68.868 0.003 0.000 0.873 157 T HN 0.372 nan 8.240 nan 0.000 0.449 158 G N 0.476 109.239 108.800 -0.063 0.000 2.201 158 G HA2 -0.169 3.792 3.960 0.002 0.000 0.212 158 G HA3 -0.169 3.792 3.960 0.002 0.000 0.212 158 G C 0.018 174.858 174.900 -0.100 0.000 0.994 158 G CA -0.200 44.857 45.100 -0.071 0.000 0.644 158 G HN 0.614 nan 8.290 nan 0.000 0.508 159 Q N 1.487 121.199 119.800 -0.146 0.000 2.373 159 Q HA 0.341 4.682 4.340 0.002 0.000 0.255 159 Q C -2.109 173.838 176.000 -0.088 0.000 0.980 159 Q CA -1.061 54.632 55.803 -0.183 0.000 0.882 159 Q CB 1.029 29.584 28.738 -0.306 0.000 1.249 159 Q HN 0.388 nan 8.270 nan 0.000 0.438 160 P HA -0.009 nan 4.420 nan 0.000 0.276 160 P C 0.758 178.050 177.300 -0.013 0.000 1.230 160 P CA -0.287 62.792 63.100 -0.034 0.000 0.776 160 P CB 0.825 32.507 31.700 -0.031 0.000 0.888 161 L N 3.416 124.639 121.223 0.000 0.000 2.054 161 L HA -0.263 4.077 4.340 0.002 0.000 0.220 161 L C 2.249 179.131 176.870 0.020 0.000 1.081 161 L CA 2.222 57.071 54.840 0.015 0.000 0.780 161 L CB -1.166 40.901 42.059 0.013 0.000 0.893 161 L HN 0.360 nan 8.230 nan 0.000 0.438 162 E N -1.208 119.000 120.200 0.012 0.000 2.204 162 E HA -0.154 4.197 4.350 0.002 0.000 0.195 162 E C 2.061 178.676 176.600 0.024 0.000 0.990 162 E CA 1.230 57.639 56.400 0.015 0.000 0.821 162 E CB -0.158 29.547 29.700 0.009 0.000 0.750 162 E HN 0.439 nan 8.360 nan 0.000 0.477 163 V N 0.381 120.309 119.914 0.023 0.000 2.591 163 V HA -0.162 3.959 4.120 0.002 0.000 0.249 163 V C 1.978 178.128 176.094 0.093 0.000 1.053 163 V CA 0.913 63.238 62.300 0.042 0.000 1.068 163 V CB -0.251 31.573 31.823 0.003 0.000 0.689 163 V HN 0.317 nan 8.190 nan 0.000 0.462 164 I N 0.182 120.806 120.570 0.089 0.000 2.353 164 I HA -0.139 4.032 4.170 0.002 0.000 0.248 164 I C 2.417 178.584 176.117 0.084 0.000 1.119 164 I CA 1.428 62.803 61.300 0.126 0.000 1.417 164 I CB -1.035 37.028 38.000 0.105 0.000 1.078 164 I HN 0.461 nan 8.210 nan 0.000 0.421 165 E N 0.344 120.576 120.200 0.054 0.000 2.107 165 E HA -0.187 4.164 4.350 0.002 0.000 0.191 165 E C 2.209 178.828 176.600 0.031 0.000 0.982 165 E CA 0.581 57.002 56.400 0.035 0.000 0.809 165 E CB -0.098 29.616 29.700 0.023 0.000 0.756 165 E HN 0.361 nan 8.360 nan 0.000 0.459 166 R N 0.793 121.316 120.500 0.038 0.000 2.275 166 R HA -0.075 4.265 4.340 0.002 0.000 0.199 166 R C 0.657 176.980 176.300 0.038 0.000 0.989 166 R CA 0.937 57.057 56.100 0.033 0.000 1.016 166 R CB 0.333 30.653 30.300 0.033 0.000 0.918 166 R HN -0.006 nan 8.270 nan 0.000 0.473 167 D N -0.716 119.717 120.400 0.055 0.000 2.301 167 D HA -0.049 4.592 4.640 0.002 0.000 0.206 167 D C 1.164 177.469 176.300 0.008 0.000 0.979 167 D CA 1.317 55.344 54.000 0.045 0.000 0.874 167 D CB 0.557 41.419 40.800 0.103 0.000 0.968 167 D HN 0.293 nan 8.370 nan 0.000 0.510 168 T N -2.217 112.348 114.554 0.019 0.000 3.206 168 T HA 0.062 4.413 4.350 0.002 0.000 0.253 168 T C 1.116 175.819 174.700 0.004 0.000 1.042 168 T CA -0.155 61.952 62.100 0.012 0.000 0.931 168 T CB 0.322 69.207 68.868 0.028 0.000 1.029 168 T HN -0.211 nan 8.240 nan 0.000 0.564 169 D N 1.625 122.026 120.400 0.001 0.000 2.178 169 D HA 0.009 4.650 4.640 0.002 0.000 0.202 169 D C 0.904 177.196 176.300 -0.013 0.000 0.974 169 D CA 0.829 54.825 54.000 -0.007 0.000 0.841 169 D CB 0.364 41.164 40.800 0.000 0.000 0.953 169 D HN 0.451 nan 8.370 nan 0.000 0.478 170 R N -0.178 120.319 120.500 -0.005 0.000 2.836 170 R HA 0.248 4.589 4.340 0.002 0.000 0.269 170 R C -1.197 175.098 176.300 -0.008 0.000 1.010 170 R CA -0.925 55.175 56.100 -0.001 0.000 0.930 170 R CB 0.917 31.224 30.300 0.013 0.000 1.218 170 R HN -0.081 nan 8.270 nan 0.000 0.473 171 D N 1.849 122.247 120.400 -0.002 0.000 2.662 171 D HA -0.104 4.537 4.640 0.002 0.000 0.237 171 D C -0.403 175.756 176.300 -0.236 0.000 1.154 171 D CA 1.121 55.042 54.000 -0.132 0.000 0.861 171 D CB 0.056 40.815 40.800 -0.068 0.000 1.146 171 D HN 0.350 nan 8.370 nan 0.000 0.518 172 N N 2.777 121.259 118.700 -0.364 0.000 2.518 172 N HA 0.226 4.967 4.740 0.002 0.000 0.254 172 N C -1.111 174.160 175.510 -0.399 0.000 0.979 172 N CA -0.611 52.279 53.050 -0.266 0.000 0.930 172 N CB 0.525 38.903 38.487 -0.181 0.000 1.152 172 N HN 0.041 nan 8.380 nan 0.000 0.505 173 F N 2.453 122.366 119.950 -0.062 0.000 2.408 173 F HA 0.446 4.974 4.527 0.001 0.000 0.344 173 F C 0.466 176.226 175.800 -0.068 0.000 1.112 173 F CA -0.421 57.540 58.000 -0.064 0.000 1.096 173 F CB 1.361 40.337 39.000 -0.042 0.000 1.129 173 F HN 0.155 nan 8.300 nan 0.000 0.486 174 K N 1.249 121.705 120.400 0.095 0.000 2.426 174 K HA 0.539 4.860 4.320 0.002 0.000 0.251 174 K C -0.641 175.984 176.600 0.043 0.000 0.941 174 K CA -0.968 55.338 56.287 0.033 0.000 0.808 174 K CB 2.232 34.702 32.500 -0.050 0.000 1.265 174 K HN 0.670 nan 8.250 nan 0.000 0.432 175 S N 0.311 116.031 115.700 0.034 0.000 2.645 175 S HA 0.322 4.792 4.470 0.002 0.000 0.266 175 S C 1.218 175.834 174.600 0.026 0.000 1.258 175 S CA -0.230 57.987 58.200 0.029 0.000 0.990 175 S CB 1.479 64.694 63.200 0.025 0.000 0.967 175 S HN 0.707 nan 8.310 nan 0.000 0.556 176 A N 0.709 123.544 122.820 0.025 0.000 1.940 176 A HA -0.113 4.208 4.320 0.002 0.000 0.219 176 A C 2.034 179.636 177.584 0.029 0.000 1.176 176 A CA 1.943 53.996 52.037 0.027 0.000 0.631 176 A CB -1.230 17.785 19.000 0.026 0.000 0.814 176 A HN 0.924 nan 8.150 nan 0.000 0.446 177 E N -0.155 120.062 120.200 0.028 0.000 2.110 177 E HA -0.156 4.195 4.350 0.002 0.000 0.193 177 E C 1.949 178.573 176.600 0.040 0.000 0.988 177 E CA 1.512 57.931 56.400 0.031 0.000 0.804 177 E CB -0.124 29.592 29.700 0.026 0.000 0.745 177 E HN 0.772 nan 8.360 nan 0.000 0.458 178 E N -0.357 119.868 120.200 0.042 0.000 2.285 178 E HA -0.031 4.320 4.350 0.002 0.000 0.194 178 E C 1.858 178.502 176.600 0.073 0.000 0.997 178 E CA 0.576 57.010 56.400 0.057 0.000 0.845 178 E CB 0.080 29.803 29.700 0.039 0.000 0.782 178 E HN 0.238 nan 8.360 nan 0.000 0.491 179 A N 1.156 124.005 122.820 0.049 0.000 1.929 179 A HA -0.096 4.225 4.320 0.002 0.000 0.216 179 A C 2.114 179.746 177.584 0.078 0.000 1.176 179 A CA 0.674 52.743 52.037 0.053 0.000 0.628 179 A CB -0.284 18.732 19.000 0.027 0.000 0.816 179 A HN 0.209 nan 8.150 nan 0.000 0.444 180 L N -0.106 121.151 121.223 0.056 0.000 2.109 180 L HA -0.043 4.298 4.340 0.002 0.000 0.207 180 L C 2.125 179.025 176.870 0.050 0.000 1.086 180 L CA 1.989 56.853 54.840 0.041 0.000 0.760 180 L CB -0.407 41.668 42.059 0.027 0.000 0.910 180 L HN 0.475 nan 8.230 nan 0.000 0.437 181 E N -1.604 118.638 120.200 0.070 0.000 2.072 181 E HA -0.255 4.096 4.350 0.002 0.000 0.191 181 E C 1.971 178.621 176.600 0.084 0.000 0.985 181 E CA 1.360 57.800 56.400 0.067 0.000 0.801 181 E CB -0.252 29.493 29.700 0.075 0.000 0.750 181 E HN 0.533 nan 8.360 nan 0.000 0.452 182 Y N 0.089 120.387 120.300 -0.004 0.000 2.293 182 Y HA -0.084 4.467 4.550 0.001 0.000 0.291 182 Y C 1.484 177.377 175.900 -0.012 0.000 1.137 182 Y CA 1.658 59.755 58.100 -0.006 0.000 1.202 182 Y CB 0.451 38.908 38.460 -0.004 0.000 0.990 182 Y HN 0.146 nan 8.280 nan 0.000 0.537 183 G N -1.080 107.781 108.800 0.102 0.000 2.143 183 G HA2 -0.227 3.734 3.960 0.002 0.000 0.175 183 G HA3 -0.227 3.734 3.960 0.002 0.000 0.175 183 G C 0.739 175.670 174.900 0.052 0.000 1.004 183 G CA 0.264 45.380 45.100 0.028 0.000 0.671 183 G HN 0.376 nan 8.290 nan 0.000 0.512 184 L N 0.205 121.487 121.223 0.097 0.000 2.209 184 L HA 0.396 4.737 4.340 0.002 0.000 0.207 184 L C 1.690 178.563 176.870 0.004 0.000 1.094 184 L CA 1.276 56.150 54.840 0.056 0.000 0.790 184 L CB -0.067 42.031 42.059 0.064 0.000 0.932 184 L HN 0.603 nan 8.230 nan 0.000 0.447 185 I N -5.232 115.338 120.570 0.000 0.000 2.740 185 I HA 0.349 4.520 4.170 0.002 0.000 0.303 185 I C -0.204 175.876 176.117 -0.062 0.000 1.044 185 I CA -0.756 60.522 61.300 -0.036 0.000 1.064 185 I CB 1.907 39.901 38.000 -0.011 0.000 1.249 185 I HN -0.165 nan 8.210 nan 0.000 0.433 186 D N 2.297 122.617 120.400 -0.133 0.000 2.240 186 D HA 0.060 4.701 4.640 0.002 0.000 0.206 186 D C 0.202 176.430 176.300 -0.120 0.000 0.963 186 D CA 1.204 55.117 54.000 -0.144 0.000 0.863 186 D CB 0.597 41.266 40.800 -0.218 0.000 0.973 186 D HN 0.541 nan 8.370 nan 0.000 0.501 187 K N 0.514 120.838 120.400 -0.126 0.000 2.561 187 K HA 0.300 4.621 4.320 0.002 0.000 0.254 187 K C -1.587 175.065 176.600 0.085 0.000 0.942 187 K CA -0.491 55.790 56.287 -0.011 0.000 0.818 187 K CB 1.855 34.368 32.500 0.021 0.000 1.306 187 K HN -0.217 nan 8.250 nan 0.000 0.435 188 I N 5.703 126.318 120.570 0.076 0.000 2.322 188 I HA 0.148 4.319 4.170 0.002 0.000 0.292 188 I C 0.173 176.342 176.117 0.085 0.000 1.060 188 I CA -0.665 60.682 61.300 0.078 0.000 1.309 188 I CB 0.627 38.654 38.000 0.045 0.000 1.415 188 I HN 0.458 nan 8.210 nan 0.000 0.492 189 L N 7.427 128.705 121.223 0.091 0.000 2.477 189 L HA 0.116 4.457 4.340 0.002 0.000 0.272 189 L C 0.624 177.501 176.870 0.012 0.000 1.157 189 L CA 0.253 55.117 54.840 0.039 0.000 0.889 189 L CB 0.162 42.207 42.059 -0.023 0.000 1.158 189 L HN 0.668 nan 8.230 nan 0.000 0.473 190 T N -0.368 114.191 114.554 0.009 0.000 2.892 190 T HA 0.274 4.625 4.350 0.002 0.000 0.280 190 T C 0.305 174.999 174.700 -0.008 0.000 1.004 190 T CA -0.657 61.444 62.100 0.002 0.000 0.950 190 T CB 0.856 69.730 68.868 0.009 0.000 1.309 190 T HN 0.673 nan 8.240 nan 0.000 0.592 191 H N 0.000 119.066 119.070 -0.007 0.000 2.539 191 H HA 0.000 4.557 4.556 0.002 0.000 0.296 191 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 191 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496