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_G 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 0.000 176.285 176.300 -0.025 0.000 2.045 18 D CA 0.000 54.007 54.000 0.011 0.000 0.868 18 D CB 0.000 40.842 40.800 0.070 0.000 0.688 19 I N 1.964 122.466 120.570 -0.113 0.000 2.423 19 I HA -0.119 4.064 4.170 0.022 0.000 0.254 19 I C 0.879 176.861 176.117 -0.226 0.000 1.151 19 I CA 1.688 62.860 61.300 -0.213 0.000 1.421 19 I CB -0.237 37.549 38.000 -0.357 0.000 1.079 19 I HN 0.497 nan 8.210 nan 0.000 0.431 20 Y N -0.117 120.189 120.300 0.009 0.000 2.365 20 Y HA -0.014 4.546 4.550 0.018 0.000 0.293 20 Y C 2.718 178.615 175.900 -0.005 0.000 1.119 20 Y CA 1.147 59.251 58.100 0.007 0.000 1.203 20 Y CB -0.884 37.578 38.460 0.004 0.000 1.026 20 Y HN 0.098 nan 8.280 nan 0.000 0.549 21 S N -0.107 115.666 115.700 0.121 0.000 2.402 21 S HA -0.180 4.303 4.470 0.022 0.000 0.229 21 S C 2.024 176.649 174.600 0.041 0.000 1.021 21 S CA 1.291 59.523 58.200 0.054 0.000 0.974 21 S CB -0.188 63.026 63.200 0.024 0.000 0.800 21 S HN 0.304 nan 8.310 nan 0.000 0.484 22 R N 1.856 122.374 120.500 0.030 0.000 2.066 22 R HA 0.135 4.488 4.340 0.022 0.000 0.232 22 R C 1.838 178.158 176.300 0.033 0.000 1.131 22 R CA 1.317 57.428 56.100 0.019 0.000 0.955 22 R CB -0.815 29.482 30.300 -0.005 0.000 0.851 22 R HN 0.381 nan 8.270 nan 0.000 0.432 23 L N 0.365 121.616 121.223 0.046 0.000 2.376 23 L HA -0.038 4.315 4.340 0.022 0.000 0.219 23 L C 1.871 178.774 176.870 0.055 0.000 1.133 23 L CA 0.172 55.046 54.840 0.058 0.000 0.816 23 L CB -0.331 41.783 42.059 0.092 0.000 0.933 23 L HN 0.214 nan 8.230 nan 0.000 0.449 24 L N -0.056 121.208 121.223 0.067 0.000 2.179 24 L HA -0.087 4.266 4.340 0.022 0.000 0.208 24 L C 2.240 179.167 176.870 0.095 0.000 1.096 24 L CA 1.592 56.477 54.840 0.074 0.000 0.779 24 L CB -0.304 41.791 42.059 0.061 0.000 0.922 24 L HN -0.007 nan 8.230 nan 0.000 0.443 25 K N -0.325 120.123 120.400 0.080 0.000 2.442 25 K HA -0.109 4.224 4.320 0.022 0.000 0.198 25 K C 0.435 177.073 176.600 0.062 0.000 1.044 25 K CA 1.268 57.606 56.287 0.084 0.000 0.948 25 K CB -0.071 32.466 32.500 0.061 0.000 0.762 25 K HN 0.375 nan 8.250 nan 0.000 0.472 26 D N -0.549 119.880 120.400 0.049 0.000 2.462 26 D HA 0.153 4.806 4.640 0.022 0.000 0.221 26 D C -0.972 175.340 176.300 0.019 0.000 1.173 26 D CA -0.122 53.896 54.000 0.031 0.000 0.831 26 D CB 0.416 41.233 40.800 0.028 0.000 1.001 26 D HN -0.018 nan 8.370 nan 0.000 0.499 27 R N 0.661 121.179 120.500 0.030 0.000 3.125 27 R HA -0.137 4.216 4.340 0.022 0.000 0.258 27 R C -0.939 175.337 176.300 -0.040 0.000 0.968 27 R CA 0.464 56.571 56.100 0.012 0.000 0.656 27 R CB -2.102 28.200 30.300 0.003 0.000 1.251 27 R HN 0.331 nan 8.270 nan 0.000 0.428 28 I N 2.015 122.552 120.570 -0.055 0.000 2.531 28 I HA 0.322 4.505 4.170 0.022 0.000 0.283 28 I C 0.169 176.210 176.117 -0.128 0.000 1.083 28 I CA -0.777 60.416 61.300 -0.178 0.000 1.071 28 I CB 1.495 39.355 38.000 -0.232 0.000 1.210 28 I HN 0.101 nan 8.210 nan 0.000 0.450 29 I N 5.886 126.373 120.570 -0.139 0.000 2.440 29 I HA 0.388 4.571 4.170 0.022 0.000 0.294 29 I C 0.026 176.089 176.117 -0.090 0.000 0.995 29 I CA -0.312 60.942 61.300 -0.076 0.000 1.306 29 I CB 1.267 39.244 38.000 -0.039 0.000 1.407 29 I HN 0.414 nan 8.210 nan 0.000 0.501 30 M N 6.596 126.159 119.600 -0.061 0.000 2.085 30 M HA 0.321 4.814 4.480 0.022 0.000 0.309 30 M C -1.414 174.849 176.300 -0.061 0.000 0.947 30 M CA -0.863 54.422 55.300 -0.026 0.000 0.918 30 M CB 1.532 34.129 32.600 -0.006 0.000 1.504 30 M HN 0.335 nan 8.290 nan 0.000 0.420 31 L N 4.743 125.972 121.223 0.009 0.000 2.272 31 L HA 0.670 5.023 4.340 0.022 0.000 0.284 31 L C 0.322 177.208 176.870 0.027 0.000 1.045 31 L CA 0.436 55.280 54.840 0.007 0.000 0.842 31 L CB 0.821 42.901 42.059 0.035 0.000 1.224 31 L HN 0.777 nan 8.230 nan 0.000 0.430 32 G N 2.488 111.288 108.800 -0.001 0.000 4.543 32 G HA2 0.442 4.416 3.960 0.022 0.000 0.286 32 G HA3 0.442 4.416 3.960 0.022 0.000 0.286 32 G C -0.457 174.453 174.900 0.017 0.000 1.112 32 G CA 0.404 45.519 45.100 0.025 0.000 0.870 32 G HN 0.752 nan 8.290 nan 0.000 0.540 33 S N -1.136 114.571 115.700 0.011 0.000 2.638 33 S HA 0.817 5.301 4.470 0.022 0.000 0.274 33 S C 0.027 174.638 174.600 0.018 0.000 1.157 33 S CA -0.348 57.859 58.200 0.012 0.000 0.826 33 S CB 1.519 64.719 63.200 -0.000 0.000 1.139 33 S HN 1.056 nan 8.310 nan 0.000 0.474 34 A N 0.835 123.667 122.820 0.019 0.000 2.520 34 A HA 0.466 4.800 4.320 0.022 0.000 0.235 34 A C 0.180 177.775 177.584 0.019 0.000 1.065 34 A CA -0.312 51.738 52.037 0.021 0.000 0.764 34 A CB -0.675 18.337 19.000 0.020 0.000 1.002 34 A HN 0.741 nan 8.150 nan 0.000 0.502 35 I N 3.005 123.589 120.570 0.024 0.000 2.322 35 I HA 0.248 4.431 4.170 0.022 0.000 0.292 35 I C -0.280 175.848 176.117 0.018 0.000 1.060 35 I CA -0.329 60.985 61.300 0.023 0.000 1.309 35 I CB 0.428 38.449 38.000 0.034 0.000 1.415 35 I HN 0.807 nan 8.210 nan 0.000 0.492 36 D N 3.963 124.370 120.400 0.013 0.000 2.531 36 D HA 0.188 4.841 4.640 0.022 0.000 0.244 36 D C 0.233 176.538 176.300 0.008 0.000 1.090 36 D CA -0.608 53.397 54.000 0.009 0.000 0.989 36 D CB 1.190 41.993 40.800 0.006 0.000 1.433 36 D HN 0.216 nan 8.370 nan 0.000 0.492 37 D N -0.023 120.381 120.400 0.006 0.000 2.133 37 D HA -0.192 4.461 4.640 0.022 0.000 0.192 37 D C 1.463 177.765 176.300 0.002 0.000 1.001 37 D CA 1.132 55.135 54.000 0.005 0.000 0.844 37 D CB -0.166 40.635 40.800 0.002 0.000 0.944 37 D HN 0.400 nan 8.370 nan 0.000 0.447 38 N N 0.280 118.980 118.700 -0.000 0.000 2.060 38 N HA -0.137 4.616 4.740 0.022 0.000 0.195 38 N C 2.007 177.512 175.510 -0.007 0.000 1.028 38 N CA 0.902 53.949 53.050 -0.005 0.000 0.861 38 N CB -0.263 38.221 38.487 -0.005 0.000 1.029 38 N HN 0.122 nan 8.380 nan 0.000 0.428 39 V N 1.697 121.608 119.914 -0.005 0.000 2.270 39 V HA -0.175 3.959 4.120 0.022 0.000 0.245 39 V C 2.540 178.633 176.094 -0.002 0.000 1.043 39 V CA 1.688 63.983 62.300 -0.009 0.000 1.014 39 V CB -1.058 30.762 31.823 -0.004 0.000 0.645 39 V HN 0.277 nan 8.190 nan 0.000 0.447 40 A N 0.970 123.795 122.820 0.010 0.000 1.896 40 A HA -0.340 3.993 4.320 0.022 0.000 0.220 40 A C 2.061 179.653 177.584 0.013 0.000 1.206 40 A CA 2.583 54.632 52.037 0.019 0.000 0.647 40 A CB -0.928 18.086 19.000 0.024 0.000 0.828 40 A HN 0.625 nan 8.150 nan 0.000 0.455 41 N N -0.241 118.462 118.700 0.005 0.000 2.069 41 N HA -0.139 4.614 4.740 0.022 0.000 0.191 41 N C 2.083 177.591 175.510 -0.003 0.000 1.031 41 N CA 1.600 54.650 53.050 0.000 0.000 0.852 41 N CB -0.694 37.791 38.487 -0.004 0.000 1.018 41 N HN 0.540 nan 8.380 nan 0.000 0.423 42 S N 0.909 116.603 115.700 -0.010 0.000 2.359 42 S HA -0.005 4.478 4.470 0.022 0.000 0.224 42 S C 1.949 176.540 174.600 -0.015 0.000 1.035 42 S CA 0.711 58.899 58.200 -0.020 0.000 1.018 42 S CB -0.230 62.950 63.200 -0.035 0.000 0.876 42 S HN 0.245 nan 8.310 nan 0.000 0.448 43 I N 1.013 121.578 120.570 -0.008 0.000 2.614 43 I HA -0.073 4.110 4.170 0.022 0.000 0.258 43 I C 2.050 178.179 176.117 0.019 0.000 1.189 43 I CA 0.507 61.808 61.300 0.002 0.000 1.462 43 I CB -0.189 37.816 38.000 0.009 0.000 1.092 43 I HN 0.229 nan 8.210 nan 0.000 0.442 44 V N 0.636 120.561 119.914 0.019 0.000 2.346 44 V HA -0.202 3.931 4.120 0.022 0.000 0.244 44 V C 2.567 178.680 176.094 0.032 0.000 1.037 44 V CA 2.021 64.336 62.300 0.025 0.000 1.029 44 V CB -0.523 31.308 31.823 0.014 0.000 0.663 44 V HN 0.556 nan 8.190 nan 0.000 0.454 45 S N -0.387 115.328 115.700 0.025 0.000 2.419 45 S HA -0.256 4.227 4.470 0.022 0.000 0.233 45 S C 1.829 176.475 174.600 0.077 0.000 1.016 45 S CA 1.378 59.602 58.200 0.040 0.000 0.974 45 S CB -0.371 62.838 63.200 0.016 0.000 0.786 45 S HN 0.683 nan 8.310 nan 0.000 0.492 46 Q N 0.949 120.784 119.800 0.059 0.000 2.020 46 Q HA 0.140 4.493 4.340 0.022 0.000 0.198 46 Q C 2.248 178.333 176.000 0.142 0.000 0.974 46 Q CA 1.387 57.247 55.803 0.094 0.000 0.829 46 Q CB -0.452 28.309 28.738 0.039 0.000 0.894 46 Q HN 0.507 nan 8.270 nan 0.000 0.433 47 L N 0.569 121.845 121.223 0.089 0.000 2.187 47 L HA -0.223 4.130 4.340 0.022 0.000 0.213 47 L C 2.174 179.100 176.870 0.093 0.000 1.100 47 L CA 0.888 55.776 54.840 0.080 0.000 0.765 47 L CB -0.320 41.776 42.059 0.061 0.000 0.904 47 L HN 0.250 nan 8.230 nan 0.000 0.437 48 L N -1.899 119.390 121.223 0.109 0.000 2.095 48 L HA -0.166 4.187 4.340 0.022 0.000 0.204 48 L C 2.484 179.423 176.870 0.116 0.000 1.080 48 L CA 0.858 55.763 54.840 0.108 0.000 0.759 48 L CB -0.530 41.583 42.059 0.091 0.000 0.914 48 L HN 0.161 nan 8.230 nan 0.000 0.439 49 F N 1.025 120.986 119.950 0.017 0.000 2.126 49 F HA -0.244 4.286 4.527 0.006 0.000 0.299 49 F C 2.128 177.936 175.800 0.013 0.000 1.096 49 F CA 1.634 59.642 58.000 0.013 0.000 1.255 49 F CB -0.181 38.823 39.000 0.008 0.000 0.997 49 F HN -0.123 nan 8.300 nan 0.000 0.479 50 L N -0.032 121.155 121.223 -0.059 0.000 2.027 50 L HA -0.127 4.226 4.340 0.022 0.000 0.206 50 L C 2.865 179.639 176.870 -0.161 0.000 1.074 50 L CA 1.085 55.825 54.840 -0.166 0.000 0.745 50 L CB -1.370 40.700 42.059 0.018 0.000 0.898 50 L HN 0.218 nan 8.230 nan 0.000 0.433 51 A N 0.242 123.020 122.820 -0.069 0.000 1.997 51 A HA -0.245 4.088 4.320 0.022 0.000 0.221 51 A C 2.454 179.987 177.584 -0.085 0.000 1.172 51 A CA 1.993 53.999 52.037 -0.052 0.000 0.645 51 A CB -0.629 18.374 19.000 0.005 0.000 0.813 51 A HN 0.453 nan 8.150 nan 0.000 0.454 52 A N -0.913 121.828 122.820 -0.132 0.000 1.970 52 A HA -0.009 4.324 4.320 0.022 0.000 0.216 52 A C 1.859 179.327 177.584 -0.192 0.000 1.170 52 A CA 1.317 53.269 52.037 -0.141 0.000 0.645 52 A CB -0.259 18.657 19.000 -0.140 0.000 0.816 52 A HN 0.399 nan 8.150 nan 0.000 0.447 53 E N -0.171 119.849 120.200 -0.300 0.000 2.204 53 E HA -0.054 4.309 4.350 0.022 0.000 0.194 53 E C -0.462 176.050 176.600 -0.146 0.000 0.989 53 E CA 1.100 57.340 56.400 -0.265 0.000 0.824 53 E CB -0.047 29.440 29.700 -0.354 0.000 0.756 53 E HN 0.617 nan 8.360 nan 0.000 0.477 54 D N -1.558 118.770 120.400 -0.121 0.000 2.192 54 D HA 0.030 4.683 4.640 0.022 0.000 0.200 54 D C -2.550 173.711 176.300 -0.066 0.000 1.281 54 D CA -0.826 53.127 54.000 -0.077 0.000 0.895 54 D CB 1.038 41.801 40.800 -0.062 0.000 1.643 54 D HN -0.226 nan 8.370 nan 0.000 0.510 55 P HA 0.029 nan 4.420 nan 0.000 0.259 55 P C 0.120 177.392 177.300 -0.048 0.000 1.307 55 P CA 0.452 63.519 63.100 -0.055 0.000 0.768 55 P CB 0.581 32.247 31.700 -0.057 0.000 1.199 56 E N -0.460 119.716 120.200 -0.041 0.000 2.629 56 E HA 0.104 4.467 4.350 0.022 0.000 0.197 56 E C 0.565 177.150 176.600 -0.025 0.000 0.955 56 E CA 0.053 56.433 56.400 -0.032 0.000 1.191 56 E CB -0.279 29.404 29.700 -0.028 0.000 1.175 56 E HN 0.121 nan 8.360 nan 0.000 0.501 57 K N 3.141 123.527 120.400 -0.024 0.000 2.511 57 K HA -0.037 4.296 4.320 0.022 0.000 0.280 57 K C 0.570 177.162 176.600 -0.014 0.000 1.008 57 K CA 0.354 56.631 56.287 -0.016 0.000 1.050 57 K CB 0.233 32.723 32.500 -0.018 0.000 0.889 57 K HN 0.303 nan 8.250 nan 0.000 0.484 58 E N 2.923 123.120 120.200 -0.004 0.000 2.392 58 E HA 0.312 4.675 4.350 0.022 0.000 0.256 58 E C -0.153 176.447 176.600 0.000 0.000 1.145 58 E CA -0.441 55.960 56.400 0.002 0.000 0.929 58 E CB 0.672 30.382 29.700 0.017 0.000 0.998 58 E HN 0.369 nan 8.360 nan 0.000 0.442 59 I N 0.536 121.107 120.570 0.002 0.000 2.846 59 I HA 0.319 4.503 4.170 0.022 0.000 0.307 59 I C -0.587 175.522 176.117 -0.013 0.000 1.053 59 I CA -1.144 60.151 61.300 -0.009 0.000 1.050 59 I CB 2.299 40.297 38.000 -0.005 0.000 1.239 59 I HN 0.462 nan 8.210 nan 0.000 0.439 60 S N 4.001 119.662 115.700 -0.065 0.000 2.557 60 S HA 0.549 5.032 4.470 0.022 0.000 0.291 60 S C -1.076 173.390 174.600 -0.224 0.000 1.116 60 S CA -0.421 57.717 58.200 -0.103 0.000 0.992 60 S CB 1.907 65.035 63.200 -0.121 0.000 1.028 60 S HN 0.387 nan 8.310 nan 0.000 0.484 61 L N 4.509 125.670 121.223 -0.102 0.000 2.294 61 L HA 0.587 4.940 4.340 0.022 0.000 0.283 61 L C -1.820 175.105 176.870 0.091 0.000 1.015 61 L CA -0.354 54.448 54.840 -0.064 0.000 0.831 61 L CB 0.164 42.235 42.059 0.021 0.000 1.217 61 L HN 0.525 nan 8.230 nan 0.000 0.420 62 Y N 5.871 126.209 120.300 0.063 0.000 2.327 62 Y HA 0.532 5.096 4.550 0.022 0.000 0.336 62 Y C 0.218 176.151 175.900 0.055 0.000 1.035 62 Y CA -1.183 56.956 58.100 0.064 0.000 1.165 62 Y CB 0.796 39.297 38.460 0.068 0.000 1.181 62 Y HN 0.429 nan 8.280 nan 0.000 0.494 63 I N 3.311 124.008 120.570 0.213 0.000 2.474 63 I HA 0.357 4.540 4.170 0.022 0.000 0.294 63 I C -0.430 175.745 176.117 0.097 0.000 1.005 63 I CA -0.778 60.600 61.300 0.130 0.000 1.113 63 I CB 1.899 39.964 38.000 0.108 0.000 1.289 63 I HN 0.498 nan 8.210 nan 0.000 0.436 64 N N 3.630 122.377 118.700 0.078 0.000 2.732 64 N HA 0.295 5.049 4.740 0.022 0.000 0.247 64 N C -1.638 173.903 175.510 0.051 0.000 1.305 64 N CA -0.110 52.977 53.050 0.061 0.000 0.762 64 N CB 1.238 39.762 38.487 0.061 0.000 1.361 64 N HN 0.637 nan 8.380 nan 0.000 0.545 65 S N 1.782 117.511 115.700 0.048 0.000 2.579 65 S HA 0.655 5.138 4.470 0.022 0.000 0.272 65 S C -2.492 172.129 174.600 0.035 0.000 1.141 65 S CA -1.165 57.060 58.200 0.041 0.000 0.843 65 S CB 1.652 64.878 63.200 0.043 0.000 1.122 65 S HN 0.303 nan 8.310 nan 0.000 0.468 66 P HA 0.317 nan 4.420 nan 0.000 0.261 66 P C 0.835 178.144 177.300 0.014 0.000 1.268 66 P CA 0.772 63.886 63.100 0.023 0.000 0.833 66 P CB -0.016 31.703 31.700 0.032 0.000 1.231 67 G N -0.760 108.055 108.800 0.025 0.000 2.445 67 G HA2 0.261 4.234 3.960 0.022 0.000 0.212 67 G HA3 0.261 4.234 3.960 0.022 0.000 0.212 67 G C -0.111 174.810 174.900 0.035 0.000 1.217 67 G CA -0.141 44.978 45.100 0.033 0.000 1.002 67 G HN 0.622 nan 8.290 nan 0.000 0.574 68 G N -1.706 107.115 108.800 0.036 0.000 2.288 68 G HA2 0.507 4.480 3.960 0.022 0.000 0.227 68 G HA3 0.507 4.480 3.960 0.022 0.000 0.227 68 G C 0.301 175.208 174.900 0.013 0.000 1.339 68 G CA 0.990 46.106 45.100 0.025 0.000 1.057 68 G HN 2.331 nan 8.290 nan 0.000 0.470 69 S N -0.049 115.655 115.700 0.007 0.000 2.546 69 S HA 0.236 4.719 4.470 0.022 0.000 0.290 69 S C 1.943 176.534 174.600 -0.014 0.000 1.290 69 S CA 0.279 58.477 58.200 -0.004 0.000 1.069 69 S CB -0.132 63.069 63.200 0.000 0.000 0.846 69 S HN 0.568 nan 8.310 nan 0.000 0.495 70 I N 4.115 124.663 120.570 -0.036 0.000 2.179 70 I HA -0.171 4.012 4.170 0.022 0.000 0.242 70 I C 2.780 178.871 176.117 -0.043 0.000 1.088 70 I CA 1.641 62.900 61.300 -0.067 0.000 1.357 70 I CB -0.991 36.955 38.000 -0.089 0.000 1.051 70 I HN 0.863 nan 8.210 nan 0.000 0.409 71 T N -0.468 114.072 114.554 -0.022 0.000 2.788 71 T HA -0.124 4.239 4.350 0.022 0.000 0.268 71 T C 1.985 176.695 174.700 0.018 0.000 1.044 71 T CA 1.088 63.186 62.100 -0.002 0.000 1.139 71 T CB -0.459 68.407 68.868 -0.003 0.000 0.867 71 T HN 0.346 nan 8.240 nan 0.000 0.454 72 A N 1.652 124.481 122.820 0.016 0.000 1.898 72 A HA 0.297 4.630 4.320 0.022 0.000 0.216 72 A C 2.715 180.332 177.584 0.055 0.000 1.181 72 A CA 1.517 53.572 52.037 0.029 0.000 0.620 72 A CB -1.473 17.540 19.000 0.022 0.000 0.819 72 A HN 0.631 nan 8.150 nan 0.000 0.442 73 G N -1.394 107.442 108.800 0.060 0.000 2.464 73 G HA2 -0.056 3.917 3.960 0.022 0.000 0.217 73 G HA3 -0.056 3.917 3.960 0.022 0.000 0.217 73 G C 1.409 176.418 174.900 0.182 0.000 1.138 73 G CA 0.923 46.091 45.100 0.113 0.000 0.793 73 G HN 0.310 nan 8.290 nan 0.000 0.539 74 M N 1.268 120.952 119.600 0.141 0.000 2.229 74 M HA 0.138 4.631 4.480 0.022 0.000 0.264 74 M C 2.926 179.347 176.300 0.202 0.000 1.063 74 M CA 0.919 56.351 55.300 0.220 0.000 1.114 74 M CB -1.144 31.534 32.600 0.130 0.000 1.387 74 M HN 0.301 nan 8.290 nan 0.000 0.420 75 A N 0.867 123.759 122.820 0.120 0.000 1.865 75 A HA -0.167 4.166 4.320 0.022 0.000 0.217 75 A C 2.276 179.916 177.584 0.093 0.000 1.191 75 A CA 1.607 53.692 52.037 0.080 0.000 0.623 75 A CB -0.896 18.134 19.000 0.049 0.000 0.826 75 A HN 0.432 nan 8.150 nan 0.000 0.444 76 I N -2.005 118.635 120.570 0.116 0.000 2.127 76 I HA -0.288 3.895 4.170 0.022 0.000 0.241 76 I C 2.495 178.704 176.117 0.153 0.000 1.075 76 I CA 1.975 63.346 61.300 0.118 0.000 1.334 76 I CB -0.521 37.554 38.000 0.125 0.000 1.040 76 I HN 0.548 nan 8.210 nan 0.000 0.405 77 Y N 1.808 122.170 120.300 0.102 0.000 2.298 77 Y HA -0.316 4.247 4.550 0.022 0.000 0.287 77 Y C 1.989 177.943 175.900 0.090 0.000 1.164 77 Y CA 1.729 59.895 58.100 0.110 0.000 1.229 77 Y CB -0.424 38.165 38.460 0.215 0.000 0.977 77 Y HN 0.221 nan 8.280 nan 0.000 0.538 78 D N -1.325 119.053 120.400 -0.037 0.000 2.249 78 D HA -0.063 4.590 4.640 0.022 0.000 0.205 78 D C 1.905 178.172 176.300 -0.056 0.000 0.962 78 D CA 1.514 55.444 54.000 -0.117 0.000 0.860 78 D CB 0.013 40.813 40.800 0.000 0.000 0.955 78 D HN 0.384 nan 8.370 nan 0.000 0.505 79 T N -0.030 114.519 114.554 -0.008 0.000 3.043 79 T HA 0.059 4.422 4.350 0.022 0.000 0.263 79 T C 2.023 176.755 174.700 0.053 0.000 1.094 79 T CA 0.319 62.447 62.100 0.046 0.000 1.127 79 T CB 0.135 69.027 68.868 0.039 0.000 0.905 79 T HN 0.094 nan 8.240 nan 0.000 0.490 80 M N 0.874 120.468 119.600 -0.009 0.000 2.229 80 M HA -0.062 4.431 4.480 0.022 0.000 0.264 80 M C 2.398 178.668 176.300 -0.050 0.000 1.063 80 M CA 1.120 56.408 55.300 -0.019 0.000 1.114 80 M CB -0.164 32.422 32.600 -0.022 0.000 1.387 80 M HN 0.063 nan 8.290 nan 0.000 0.420 81 Q N -0.548 119.190 119.800 -0.103 0.000 2.062 81 Q HA -0.047 4.306 4.340 0.022 0.000 0.196 81 Q C 1.961 177.946 176.000 -0.025 0.000 0.967 81 Q CA 1.370 57.111 55.803 -0.103 0.000 0.832 81 Q CB -0.810 27.815 28.738 -0.189 0.000 0.899 81 Q HN 0.486 nan 8.270 nan 0.000 0.442 82 F N 2.608 122.503 119.950 -0.092 0.000 2.069 82 F HA -0.125 4.414 4.527 0.020 0.000 0.298 82 F C 1.282 177.055 175.800 -0.045 0.000 1.113 82 F CA 0.557 58.522 58.000 -0.059 0.000 1.214 82 F CB -0.248 38.724 39.000 -0.047 0.000 0.978 82 F HN 0.056 nan 8.300 nan 0.000 0.474 83 I N 0.066 120.636 120.570 -0.000 0.000 2.813 83 I HA -0.029 4.154 4.170 0.022 0.000 0.287 83 I C 1.223 177.247 176.117 -0.155 0.000 1.196 83 I CA -0.421 60.827 61.300 -0.087 0.000 1.421 83 I CB 0.710 38.738 38.000 0.047 0.000 1.365 83 I HN 0.181 nan 8.210 nan 0.000 0.591 84 K N 3.788 124.091 120.400 -0.162 0.000 1.985 84 K HA 0.020 4.353 4.320 0.022 0.000 0.210 84 K C -1.406 175.146 176.600 -0.080 0.000 1.047 84 K CA 0.975 57.184 56.287 -0.130 0.000 0.932 84 K CB -1.616 30.815 32.500 -0.115 0.000 0.716 84 K HN 0.591 nan 8.250 nan 0.000 0.439 85 P HA -0.043 nan 4.420 nan 0.000 0.261 85 P C -1.038 176.246 177.300 -0.026 0.000 1.183 85 P CA 0.495 63.573 63.100 -0.036 0.000 0.761 85 P CB 0.402 32.085 31.700 -0.028 0.000 0.785 86 K N 1.482 121.871 120.400 -0.018 0.000 2.485 86 K HA 0.208 4.542 4.320 0.022 0.000 0.277 86 K C -0.298 176.305 176.600 0.005 0.000 0.990 86 K CA -0.225 56.057 56.287 -0.008 0.000 0.994 86 K CB 0.282 32.782 32.500 0.001 0.000 0.906 86 K HN 0.160 nan 8.250 nan 0.000 0.488 87 V N 2.908 122.827 119.914 0.009 0.000 2.384 87 V HA 0.171 4.304 4.120 0.022 0.000 0.287 87 V C -0.168 175.951 176.094 0.042 0.000 1.020 87 V CA -0.650 61.663 62.300 0.021 0.000 0.850 87 V CB 1.323 33.156 31.823 0.016 0.000 0.987 87 V HN 0.935 nan 8.190 nan 0.000 0.436 88 S N 3.019 118.763 115.700 0.072 0.000 2.549 88 S HA 0.838 5.321 4.470 0.022 0.000 0.297 88 S C -0.145 174.549 174.600 0.157 0.000 1.115 88 S CA -0.585 57.694 58.200 0.130 0.000 1.059 88 S CB 1.894 65.224 63.200 0.217 0.000 1.046 88 S HN 0.853 nan 8.310 nan 0.000 0.506 89 T N -0.659 114.007 114.554 0.186 0.000 2.912 89 T HA 0.771 5.134 4.350 0.022 0.000 0.288 89 T C -0.809 174.072 174.700 0.303 0.000 1.030 89 T CA -0.722 61.499 62.100 0.202 0.000 1.020 89 T CB 0.726 69.664 68.868 0.117 0.000 1.056 89 T HN 0.481 nan 8.240 nan 0.000 0.480 90 I N 1.517 122.269 120.570 0.303 0.000 2.500 90 I HA 0.350 4.533 4.170 0.022 0.000 0.286 90 I C -0.191 176.020 176.117 0.156 0.000 1.063 90 I CA -0.599 60.854 61.300 0.255 0.000 1.062 90 I CB 1.687 39.807 38.000 0.201 0.000 1.223 90 I HN 0.993 nan 8.210 nan 0.000 0.435 91 C N 7.868 127.234 119.300 0.111 0.000 2.373 91 C HA 0.619 5.092 4.460 0.022 0.000 0.354 91 C C 0.113 175.125 174.990 0.037 0.000 1.249 91 C CA -0.453 58.610 59.018 0.075 0.000 1.784 91 C CB -0.972 26.807 27.740 0.064 0.000 2.408 91 C HN 0.754 nan 8.230 nan 0.000 0.542 92 I N 7.592 128.180 120.570 0.030 0.000 2.448 92 I HA 0.577 4.760 4.170 0.022 0.000 0.281 92 I C 0.805 176.935 176.117 0.021 0.000 1.027 92 I CA 1.164 62.465 61.300 0.002 0.000 1.111 92 I CB 0.702 38.681 38.000 -0.034 0.000 1.236 92 I HN 1.018 nan 8.210 nan 0.000 0.452 93 G N 6.706 115.516 108.800 0.016 0.000 5.259 93 G HA2 -0.293 3.680 3.960 0.022 0.000 0.288 93 G HA3 -0.293 3.680 3.960 0.022 0.000 0.288 93 G C -0.284 174.635 174.900 0.031 0.000 1.534 93 G CA 0.439 45.552 45.100 0.022 0.000 1.031 93 G HN 0.696 nan 8.290 nan 0.000 0.724 94 M N 0.760 120.383 119.600 0.039 0.000 2.371 94 M HA 0.816 5.309 4.480 0.022 0.000 0.287 94 M C -1.093 175.235 176.300 0.046 0.000 1.149 94 M CA 0.291 55.620 55.300 0.047 0.000 0.929 94 M CB 2.191 34.822 32.600 0.052 0.000 1.683 94 M HN 1.931 nan 8.290 nan 0.000 0.470 95 A N 3.637 126.482 122.820 0.042 0.000 2.646 95 A HA 0.898 5.231 4.320 0.022 0.000 0.312 95 A C -1.050 176.541 177.584 0.011 0.000 1.245 95 A CA -0.138 51.921 52.037 0.037 0.000 0.755 95 A CB 0.152 19.178 19.000 0.044 0.000 1.132 95 A HN 1.198 nan 8.150 nan 0.000 0.458 96 A N 1.349 124.166 122.820 -0.005 0.000 2.340 96 A HA 0.894 5.227 4.320 0.022 0.000 0.331 96 A C 0.793 178.333 177.584 -0.074 0.000 1.140 96 A CA 0.375 52.367 52.037 -0.076 0.000 0.801 96 A CB 0.849 19.790 19.000 -0.099 0.000 1.234 96 A HN 2.003 nan 8.150 nan 0.000 0.469 97 S N -0.099 115.520 115.700 -0.135 0.000 4.059 97 S HA -0.247 4.236 4.470 0.022 0.000 0.624 97 S C 1.667 176.299 174.600 0.053 0.000 2.019 97 S CA 1.347 59.526 58.200 -0.036 0.000 4.197 97 S CB -1.034 62.177 63.200 0.018 0.000 0.215 97 S HN 0.870 nan 8.310 nan 0.000 0.609 98 M N 1.251 120.883 119.600 0.053 0.000 2.144 98 M HA -0.113 4.380 4.480 0.022 0.000 0.260 98 M C 2.303 178.696 176.300 0.156 0.000 1.067 98 M CA 2.344 57.697 55.300 0.087 0.000 1.095 98 M CB -2.213 30.412 32.600 0.042 0.000 1.365 98 M HN 0.759 nan 8.290 nan 0.000 0.406 99 G N -0.303 108.554 108.800 0.094 0.000 2.446 99 G HA2 -0.102 3.871 3.960 0.022 0.000 0.217 99 G HA3 -0.102 3.871 3.960 0.022 0.000 0.217 99 G C 1.613 176.567 174.900 0.091 0.000 1.168 99 G CA 1.211 46.363 45.100 0.086 0.000 0.771 99 G HN 0.568 nan 8.290 nan 0.000 0.551 100 A N -0.111 122.755 122.820 0.078 0.000 2.014 100 A HA 0.187 4.520 4.320 0.022 0.000 0.218 100 A C 2.095 179.741 177.584 0.104 0.000 1.163 100 A CA 1.252 53.329 52.037 0.066 0.000 0.652 100 A CB -0.425 18.592 19.000 0.030 0.000 0.808 100 A HN 0.358 nan 8.150 nan 0.000 0.449 101 F N 0.661 120.600 119.950 -0.018 0.000 2.113 101 F HA -0.107 4.433 4.527 0.022 0.000 0.297 101 F C 1.852 177.640 175.800 -0.020 0.000 1.103 101 F CA 1.604 59.579 58.000 -0.042 0.000 1.248 101 F CB -0.278 38.675 39.000 -0.078 0.000 0.999 101 F HN 0.145 nan 8.300 nan 0.000 0.475 102 L N -0.548 120.726 121.223 0.085 0.000 2.046 102 L HA -0.209 4.144 4.340 0.022 0.000 0.208 102 L C 2.419 179.287 176.870 -0.003 0.000 1.077 102 L CA 0.901 55.766 54.840 0.042 0.000 0.747 102 L CB -0.929 41.205 42.059 0.126 0.000 0.896 102 L HN 0.257 nan 8.230 nan 0.000 0.432 103 L N 0.495 121.728 121.223 0.016 0.000 1.990 103 L HA -0.211 4.142 4.340 0.022 0.000 0.213 103 L C 2.622 179.478 176.870 -0.022 0.000 1.072 103 L CA 2.203 57.056 54.840 0.020 0.000 0.755 103 L CB -0.772 41.309 42.059 0.037 0.000 0.889 103 L HN 0.162 nan 8.230 nan 0.000 0.432 104 A N -0.644 122.134 122.820 -0.071 0.000 1.972 104 A HA -0.032 4.301 4.320 0.022 0.000 0.219 104 A C 2.389 179.896 177.584 -0.129 0.000 1.169 104 A CA 1.478 53.456 52.037 -0.098 0.000 0.635 104 A CB -1.123 17.806 19.000 -0.119 0.000 0.810 104 A HN 0.607 nan 8.150 nan 0.000 0.446 105 A N -0.064 122.647 122.820 -0.181 0.000 2.125 105 A HA 0.294 4.627 4.320 0.022 0.000 0.219 105 A C 1.557 179.144 177.584 0.004 0.000 1.156 105 A CA 0.987 52.979 52.037 -0.075 0.000 0.671 105 A CB -1.227 17.786 19.000 0.022 0.000 0.794 105 A HN 0.771 nan 8.150 nan 0.000 0.459 106 G N -0.429 108.366 108.800 -0.008 0.000 2.594 106 G HA2 0.347 4.320 3.960 0.022 0.000 0.243 106 G HA3 0.347 4.320 3.960 0.022 0.000 0.243 106 G C -0.096 174.796 174.900 -0.015 0.000 1.229 106 G CA -0.118 44.984 45.100 0.003 0.000 0.843 106 G HN 0.398 nan 8.290 nan 0.000 0.578 107 E N -0.080 120.115 120.200 -0.009 0.000 2.608 107 E HA 0.003 4.366 4.350 0.022 0.000 0.259 107 E C 0.345 176.922 176.600 -0.039 0.000 0.951 107 E CA 0.243 56.632 56.400 -0.018 0.000 0.945 107 E CB 0.351 30.049 29.700 -0.004 0.000 0.916 107 E HN 0.250 nan 8.360 nan 0.000 0.477 108 K N 2.941 123.318 120.400 -0.038 0.000 2.472 108 K HA 0.254 4.587 4.320 0.022 0.000 0.280 108 K C 0.931 177.496 176.600 -0.058 0.000 1.028 108 K CA 1.393 57.650 56.287 -0.050 0.000 1.045 108 K CB 0.159 32.637 32.500 -0.037 0.000 0.902 108 K HN 0.726 nan 8.250 nan 0.000 0.478 109 G N 3.180 111.924 108.800 -0.092 0.000 2.195 109 G HA2 -0.222 3.752 3.960 0.022 0.000 0.246 109 G HA3 -0.222 3.752 3.960 0.022 0.000 0.246 109 G C 0.277 175.075 174.900 -0.171 0.000 0.984 109 G CA 0.008 45.046 45.100 -0.103 0.000 0.633 109 G HN 0.503 nan 8.290 nan 0.000 0.525 110 K N 0.354 120.639 120.400 -0.192 0.000 2.758 110 K HA 0.259 4.592 4.320 0.022 0.000 0.208 110 K C 0.472 176.847 176.600 -0.375 0.000 1.091 110 K CA -0.291 55.861 56.287 -0.225 0.000 1.059 110 K CB 0.780 33.306 32.500 0.043 0.000 0.801 110 K HN 0.400 nan 8.250 nan 0.000 0.470 111 R N 0.698 120.897 120.500 -0.502 0.000 2.246 111 R HA 0.359 4.712 4.340 0.022 0.000 0.332 111 R C -0.830 175.205 176.300 -0.442 0.000 0.974 111 R CA -0.462 55.455 56.100 -0.305 0.000 0.837 111 R CB 0.703 30.915 30.300 -0.147 0.000 1.145 111 R HN -0.035 nan 8.270 nan 0.000 0.467 112 Y N 0.671 120.996 120.300 0.043 0.000 2.549 112 Y HA 0.756 5.320 4.550 0.023 0.000 0.339 112 Y C 0.239 176.156 175.900 0.028 0.000 1.053 112 Y CA -1.057 57.063 58.100 0.034 0.000 1.105 112 Y CB 2.107 40.590 38.460 0.037 0.000 1.258 112 Y HN 0.558 nan 8.280 nan 0.000 0.478 113 A N 1.835 124.768 122.820 0.188 0.000 2.549 113 A HA 0.732 5.065 4.320 0.022 0.000 0.297 113 A C -1.534 176.094 177.584 0.075 0.000 1.061 113 A CA -0.780 51.318 52.037 0.101 0.000 0.690 113 A CB 1.154 20.195 19.000 0.069 0.000 1.287 113 A HN 0.725 nan 8.150 nan 0.000 0.402 114 L N 1.502 122.746 121.223 0.035 0.000 2.439 114 L HA 0.300 4.653 4.340 0.022 0.000 0.259 114 L C -1.376 175.504 176.870 0.016 0.000 1.129 114 L CA -1.902 52.945 54.840 0.011 0.000 0.803 114 L CB 0.988 43.037 42.059 -0.018 0.000 1.161 114 L HN 0.513 nan 8.230 nan 0.000 0.462 115 P HA -0.172 nan 4.420 nan 0.000 0.217 115 P C 0.191 177.496 177.300 0.009 0.000 1.158 115 P CA 1.604 64.711 63.100 0.010 0.000 0.887 115 P CB 0.137 31.840 31.700 0.004 0.000 0.792 116 N N -1.876 116.826 118.700 0.005 0.000 2.328 116 N HA 0.138 4.891 4.740 0.022 0.000 0.247 116 N C -0.452 175.063 175.510 0.008 0.000 1.165 116 N CA -0.074 52.978 53.050 0.004 0.000 0.873 116 N CB 0.145 38.631 38.487 -0.002 0.000 1.125 116 N HN -0.011 nan 8.380 nan 0.000 0.513 117 S N 0.336 116.045 115.700 0.014 0.000 2.614 117 S HA 0.270 4.753 4.470 0.022 0.000 0.265 117 S C 0.227 174.843 174.600 0.028 0.000 1.303 117 S CA -0.290 57.923 58.200 0.021 0.000 1.000 117 S CB 1.285 64.501 63.200 0.027 0.000 0.935 117 S HN 0.194 nan 8.310 nan 0.000 0.551 118 E N 0.023 120.245 120.200 0.038 0.000 2.312 118 E HA 0.632 4.995 4.350 0.022 0.000 0.267 118 E C -1.617 175.018 176.600 0.058 0.000 0.894 118 E CA -0.730 55.703 56.400 0.056 0.000 0.773 118 E CB 2.097 31.843 29.700 0.076 0.000 1.241 118 E HN 0.237 nan 8.360 nan 0.000 0.432 119 V N 2.960 122.906 119.914 0.054 0.000 2.569 119 V HA 0.369 4.502 4.120 0.022 0.000 0.301 119 V C -0.726 175.348 176.094 -0.033 0.000 1.044 119 V CA -0.674 61.634 62.300 0.013 0.000 0.874 119 V CB 1.836 33.658 31.823 -0.001 0.000 1.002 119 V HN 0.628 nan 8.190 nan 0.000 0.424 120 M N 7.460 126.995 119.600 -0.109 0.000 2.253 120 M HA 0.661 5.154 4.480 0.022 0.000 0.314 120 M C -1.410 174.695 176.300 -0.326 0.000 1.019 120 M CA -0.594 54.510 55.300 -0.327 0.000 0.932 120 M CB 1.661 33.918 32.600 -0.572 0.000 1.606 120 M HN 0.772 nan 8.290 nan 0.000 0.430 121 I N 3.116 123.503 120.570 -0.304 0.000 2.436 121 I HA 0.628 4.811 4.170 0.022 0.000 0.289 121 I C -0.696 175.358 176.117 -0.105 0.000 1.010 121 I CA -0.512 60.687 61.300 -0.170 0.000 1.098 121 I CB 1.815 39.769 38.000 -0.077 0.000 1.266 121 I HN 0.918 nan 8.210 nan 0.000 0.434 122 H N 3.651 122.640 119.070 -0.136 0.000 4.005 122 H HA 0.575 5.145 4.556 0.022 0.000 0.376 122 H C -1.343 173.935 175.328 -0.084 0.000 1.632 122 H CA -1.121 54.854 56.048 -0.121 0.000 1.103 122 H CB 0.937 30.611 29.762 -0.147 0.000 1.413 122 H HN 0.720 nan 8.280 nan 0.000 0.736 123 Q N 0.530 120.215 119.800 -0.193 0.000 2.297 123 Q HA 0.540 4.893 4.340 0.022 0.000 0.268 123 Q C -2.937 172.822 176.000 -0.402 0.000 1.045 123 Q CA -2.170 53.499 55.803 -0.223 0.000 0.861 123 Q CB 2.171 30.824 28.738 -0.142 0.000 1.344 123 Q HN 0.287 nan 8.270 nan 0.000 0.452 124 P HA -0.002 nan 4.420 nan 0.000 0.265 124 P C -1.074 176.106 177.300 -0.200 0.000 1.187 124 P CA 0.384 63.363 63.100 -0.202 0.000 0.766 124 P CB 0.399 32.018 31.700 -0.134 0.000 0.820 125 L N 2.036 123.158 121.223 -0.169 0.000 2.334 125 L HA 0.861 5.215 4.340 0.022 0.000 0.272 125 L C 1.009 177.834 176.870 -0.075 0.000 1.020 125 L CA -0.195 54.571 54.840 -0.123 0.000 0.812 125 L CB 1.907 43.903 42.059 -0.107 0.000 1.264 125 L HN 0.560 nan 8.230 nan 0.000 0.439 126 G N -0.053 108.712 108.800 -0.057 0.000 2.578 126 G HA2 0.693 4.666 3.960 0.022 0.000 0.302 126 G HA3 0.693 4.666 3.960 0.022 0.000 0.302 126 G C -1.353 173.528 174.900 -0.031 0.000 1.243 126 G CA 0.034 45.110 45.100 -0.041 0.000 0.843 126 G HN 0.915 nan 8.290 nan 0.000 0.486 127 G N -1.918 106.867 108.800 -0.026 0.000 2.576 127 G HA2 0.873 4.846 3.960 0.022 0.000 0.290 127 G HA3 0.873 4.846 3.960 0.022 0.000 0.290 127 G C -1.362 173.527 174.900 -0.018 0.000 1.442 127 G CA 0.437 45.525 45.100 -0.020 0.000 0.792 127 G HN 2.064 nan 8.290 nan 0.000 0.491 128 A N -0.299 122.513 122.820 -0.015 0.000 2.577 128 A HA 0.847 5.180 4.320 0.022 0.000 0.297 128 A C -1.279 176.299 177.584 -0.010 0.000 1.060 128 A CA -0.442 51.588 52.037 -0.013 0.000 0.697 128 A CB 2.243 21.234 19.000 -0.014 0.000 1.281 128 A HN 0.954 nan 8.150 nan 0.000 0.402 129 Q N 0.009 119.804 119.800 -0.009 0.000 2.309 129 Q HA 0.683 5.036 4.340 0.022 0.000 0.273 129 Q C -0.029 175.967 176.000 -0.007 0.000 1.040 129 Q CA 0.806 56.605 55.803 -0.007 0.000 0.834 129 Q CB 2.197 30.931 28.738 -0.006 0.000 1.345 129 Q HN 2.574 nan 8.270 nan 0.000 0.414 130 G N 1.589 110.385 108.800 -0.006 0.000 2.236 130 G HA2 -0.076 3.897 3.960 0.022 0.000 0.231 130 G HA3 -0.076 3.897 3.960 0.022 0.000 0.231 130 G C -1.265 173.632 174.900 -0.005 0.000 1.334 130 G CA -0.878 44.219 45.100 -0.005 0.000 1.137 130 G HN 0.538 nan 8.290 nan 0.000 0.482 131 Q N 0.275 120.072 119.800 -0.005 0.000 2.394 131 Q HA 0.494 4.847 4.340 0.022 0.000 0.248 131 Q C 1.747 177.744 176.000 -0.005 0.000 0.992 131 Q CA 0.127 55.928 55.803 -0.005 0.000 0.888 131 Q CB 1.406 30.141 28.738 -0.004 0.000 1.257 131 Q HN 1.108 nan 8.270 nan 0.000 0.462 132 A N 2.190 125.006 122.820 -0.005 0.000 1.881 132 A HA -0.272 4.061 4.320 0.022 0.000 0.219 132 A C 2.068 179.648 177.584 -0.006 0.000 1.215 132 A CA 2.632 54.666 52.037 -0.006 0.000 0.648 132 A CB -1.196 17.801 19.000 -0.005 0.000 0.832 132 A HN 0.871 nan 8.150 nan 0.000 0.455 133 T N -0.220 114.331 114.554 -0.006 0.000 2.737 133 T HA -0.183 4.181 4.350 0.022 0.000 0.269 133 T C 1.723 176.419 174.700 -0.007 0.000 1.040 133 T CA 1.882 63.978 62.100 -0.006 0.000 1.142 133 T CB -0.317 68.548 68.868 -0.005 0.000 0.861 133 T HN 0.709 nan 8.240 nan 0.000 0.456 134 E N 0.394 120.590 120.200 -0.007 0.000 2.046 134 E HA 0.034 4.397 4.350 0.022 0.000 0.190 134 E C 2.230 178.824 176.600 -0.009 0.000 0.982 134 E CA 0.725 57.121 56.400 -0.007 0.000 0.800 134 E CB -0.206 29.490 29.700 -0.007 0.000 0.756 134 E HN 0.429 nan 8.360 nan 0.000 0.449 135 I N 1.542 122.107 120.570 -0.009 0.000 2.315 135 I HA -0.299 3.884 4.170 0.022 0.000 0.251 135 I C 2.604 178.714 176.117 -0.011 0.000 1.125 135 I CA 1.198 62.492 61.300 -0.010 0.000 1.392 135 I CB -0.215 37.779 38.000 -0.010 0.000 1.065 135 I HN 0.206 nan 8.210 nan 0.000 0.424 136 E N 1.509 121.703 120.200 -0.010 0.000 2.072 136 E HA -0.201 4.162 4.350 0.022 0.000 0.191 136 E C 2.353 178.946 176.600 -0.011 0.000 0.985 136 E CA 1.086 57.480 56.400 -0.010 0.000 0.801 136 E CB 0.034 29.728 29.700 -0.009 0.000 0.750 136 E HN 0.457 nan 8.360 nan 0.000 0.452 137 I N 1.113 121.676 120.570 -0.011 0.000 2.163 137 I HA -0.284 3.899 4.170 0.022 0.000 0.243 137 I C 2.632 178.741 176.117 -0.014 0.000 1.085 137 I CA 1.136 62.429 61.300 -0.011 0.000 1.347 137 I CB -0.433 37.561 38.000 -0.010 0.000 1.044 137 I HN 0.196 nan 8.210 nan 0.000 0.408 138 A N 0.762 123.574 122.820 -0.014 0.000 1.902 138 A HA -0.171 4.162 4.320 0.022 0.000 0.217 138 A C 2.554 180.125 177.584 -0.021 0.000 1.181 138 A CA 1.887 53.913 52.037 -0.018 0.000 0.623 138 A CB -0.806 18.184 19.000 -0.017 0.000 0.818 138 A HN 0.451 nan 8.150 nan 0.000 0.443 139 A N -0.094 122.715 122.820 -0.020 0.000 1.877 139 A HA -0.186 4.147 4.320 0.022 0.000 0.216 139 A C 2.116 179.686 177.584 -0.022 0.000 1.186 139 A CA 1.858 53.882 52.037 -0.022 0.000 0.620 139 A CB -0.462 18.527 19.000 -0.019 0.000 0.822 139 A HN 0.548 nan 8.150 nan 0.000 0.443 140 K N -0.883 119.506 120.400 -0.018 0.000 2.097 140 K HA -0.168 4.165 4.320 0.022 0.000 0.206 140 K C 2.382 178.970 176.600 -0.020 0.000 1.049 140 K CA 1.528 57.805 56.287 -0.017 0.000 0.933 140 K CB -0.173 32.319 32.500 -0.014 0.000 0.717 140 K HN 0.517 nan 8.250 nan 0.000 0.442 141 R N 1.324 121.811 120.500 -0.021 0.000 2.062 141 R HA -0.068 4.285 4.340 0.022 0.000 0.231 141 R C 2.277 178.558 176.300 -0.032 0.000 1.136 141 R CA 1.230 57.316 56.100 -0.024 0.000 0.948 141 R CB -0.302 29.984 30.300 -0.022 0.000 0.845 141 R HN 0.159 nan 8.270 nan 0.000 0.430 142 I N 0.803 121.352 120.570 -0.036 0.000 2.286 142 I HA -0.274 3.909 4.170 0.022 0.000 0.248 142 I C 1.852 177.940 176.117 -0.048 0.000 1.115 142 I CA 1.154 62.426 61.300 -0.046 0.000 1.392 142 I CB 0.065 38.036 38.000 -0.049 0.000 1.065 142 I HN 0.326 nan 8.210 nan 0.000 0.418 143 L N -0.066 121.134 121.223 -0.039 0.000 2.017 143 L HA -0.249 4.104 4.340 0.022 0.000 0.208 143 L C 2.487 179.336 176.870 -0.035 0.000 1.073 143 L CA 1.222 56.041 54.840 -0.036 0.000 0.745 143 L CB -0.540 41.502 42.059 -0.028 0.000 0.894 143 L HN 0.292 nan 8.230 nan 0.000 0.432 144 L N -0.399 120.805 121.223 -0.031 0.000 2.042 144 L HA -0.274 4.080 4.340 0.022 0.000 0.210 144 L C 2.540 179.387 176.870 -0.038 0.000 1.076 144 L CA 1.419 56.242 54.840 -0.028 0.000 0.749 144 L CB -0.297 41.749 42.059 -0.022 0.000 0.893 144 L HN 0.309 nan 8.230 nan 0.000 0.432 145 L N -1.006 120.187 121.223 -0.050 0.000 2.017 145 L HA -0.247 4.106 4.340 0.022 0.000 0.208 145 L C 2.789 179.606 176.870 -0.088 0.000 1.073 145 L CA 1.160 55.958 54.840 -0.071 0.000 0.745 145 L CB -0.724 41.287 42.059 -0.080 0.000 0.894 145 L HN 0.308 nan 8.230 nan 0.000 0.432 146 R N 0.351 120.803 120.500 -0.079 0.000 2.103 146 R HA -0.244 4.109 4.340 0.022 0.000 0.242 146 R C 1.926 178.190 176.300 -0.060 0.000 1.142 146 R CA 2.256 58.309 56.100 -0.079 0.000 0.960 146 R CB -0.304 29.956 30.300 -0.066 0.000 0.858 146 R HN 0.317 nan 8.270 nan 0.000 0.439 147 D N 0.272 120.646 120.400 -0.044 0.000 2.097 147 D HA -0.154 4.499 4.640 0.022 0.000 0.197 147 D C 1.843 178.130 176.300 -0.022 0.000 0.984 147 D CA 1.298 55.283 54.000 -0.026 0.000 0.826 147 D CB -0.002 40.787 40.800 -0.018 0.000 0.973 147 D HN 0.200 nan 8.370 nan 0.000 0.460 148 K N -0.012 120.368 120.400 -0.033 0.000 2.002 148 K HA -0.097 4.236 4.320 0.022 0.000 0.209 148 K C 2.426 179.002 176.600 -0.039 0.000 1.048 148 K CA 0.918 57.191 56.287 -0.023 0.000 0.930 148 K CB -0.253 32.230 32.500 -0.029 0.000 0.714 148 K HN 0.140 nan 8.250 nan 0.000 0.438 149 L N 1.248 122.401 121.223 -0.117 0.000 2.079 149 L HA -0.238 4.116 4.340 0.022 0.000 0.210 149 L C 2.118 178.973 176.870 -0.025 0.000 1.081 149 L CA 1.094 55.811 54.840 -0.204 0.000 0.752 149 L CB -0.547 41.299 42.059 -0.356 0.000 0.896 149 L HN 0.308 nan 8.230 nan 0.000 0.433 150 N N 0.232 118.926 118.700 -0.009 0.000 2.142 150 N HA -0.145 4.608 4.740 0.022 0.000 0.186 150 N C 1.750 177.293 175.510 0.056 0.000 1.023 150 N CA 1.140 54.211 53.050 0.035 0.000 0.852 150 N CB -0.123 38.374 38.487 0.017 0.000 0.998 150 N HN 0.326 nan 8.380 nan 0.000 0.424 151 K N 0.376 120.803 120.400 0.044 0.000 2.097 151 K HA -0.019 4.314 4.320 0.022 0.000 0.206 151 K C 1.924 178.565 176.600 0.068 0.000 1.049 151 K CA 0.727 57.042 56.287 0.047 0.000 0.933 151 K CB -0.042 32.481 32.500 0.039 0.000 0.717 151 K HN -0.034 nan 8.250 nan 0.000 0.442 152 V N 1.623 121.603 119.914 0.109 0.000 2.453 152 V HA -0.186 3.947 4.120 0.022 0.000 0.247 152 V C 2.152 178.302 176.094 0.093 0.000 1.048 152 V CA 1.305 63.679 62.300 0.123 0.000 1.049 152 V CB -0.340 31.601 31.823 0.196 0.000 0.672 152 V HN 0.301 nan 8.190 nan 0.000 0.457 153 L N 0.058 121.379 121.223 0.163 0.000 2.081 153 L HA -0.233 4.120 4.340 0.022 0.000 0.212 153 L C 2.649 179.548 176.870 0.049 0.000 1.080 153 L CA 1.715 56.629 54.840 0.123 0.000 0.754 153 L CB -0.586 41.581 42.059 0.180 0.000 0.893 153 L HN 0.411 nan 8.230 nan 0.000 0.433 154 A N -0.382 122.460 122.820 0.037 0.000 1.898 154 A HA -0.201 4.132 4.320 0.022 0.000 0.216 154 A C 2.068 179.641 177.584 -0.019 0.000 1.181 154 A CA 1.435 53.468 52.037 -0.005 0.000 0.620 154 A CB -0.347 18.653 19.000 -0.000 0.000 0.819 154 A HN 0.458 nan 8.150 nan 0.000 0.442 155 E N -0.743 119.457 120.200 0.001 0.000 2.204 155 E HA -0.121 4.243 4.350 0.022 0.000 0.194 155 E C 2.164 178.755 176.600 -0.017 0.000 0.989 155 E CA 0.557 56.955 56.400 -0.003 0.000 0.824 155 E CB -0.031 29.680 29.700 0.018 0.000 0.756 155 E HN 0.315 nan 8.360 nan 0.000 0.477 156 R N 0.013 120.497 120.500 -0.025 0.000 2.100 156 R HA -0.019 4.334 4.340 0.022 0.000 0.220 156 R C 2.505 178.778 176.300 -0.045 0.000 1.091 156 R CA 1.652 57.726 56.100 -0.043 0.000 0.986 156 R CB -0.795 29.457 30.300 -0.080 0.000 0.888 156 R HN 0.314 nan 8.270 nan 0.000 0.444 157 T N -3.518 111.005 114.554 -0.050 0.000 2.976 157 T HA 0.157 4.520 4.350 0.022 0.000 0.257 157 T C 1.526 176.159 174.700 -0.112 0.000 1.051 157 T CA 1.100 63.151 62.100 -0.081 0.000 1.141 157 T CB 0.227 69.018 68.868 -0.129 0.000 0.881 157 T HN 0.357 nan 8.240 nan 0.000 0.461 158 G N 0.680 109.420 108.800 -0.100 0.000 2.195 158 G HA2 -0.181 3.792 3.960 0.022 0.000 0.224 158 G HA3 -0.181 3.792 3.960 0.022 0.000 0.224 158 G C -0.013 174.813 174.900 -0.122 0.000 0.990 158 G CA -0.223 44.821 45.100 -0.093 0.000 0.639 158 G HN 0.608 nan 8.290 nan 0.000 0.514 159 Q N 1.446 121.136 119.800 -0.183 0.000 2.327 159 Q HA 0.376 4.729 4.340 0.022 0.000 0.254 159 Q C -2.077 173.857 176.000 -0.111 0.000 0.952 159 Q CA -1.265 54.411 55.803 -0.212 0.000 0.884 159 Q CB 1.268 29.776 28.738 -0.383 0.000 1.224 159 Q HN 0.389 nan 8.270 nan 0.000 0.422 160 P HA -0.008 nan 4.420 nan 0.000 0.274 160 P C 0.734 178.020 177.300 -0.023 0.000 1.231 160 P CA -0.408 62.667 63.100 -0.041 0.000 0.790 160 P CB 0.874 32.555 31.700 -0.032 0.000 0.951 161 L N 2.526 123.744 121.223 -0.008 0.000 2.013 161 L HA -0.221 4.132 4.340 0.022 0.000 0.212 161 L C 2.340 179.218 176.870 0.012 0.000 1.073 161 L CA 2.164 57.008 54.840 0.005 0.000 0.753 161 L CB -1.601 40.462 42.059 0.007 0.000 0.890 161 L HN 0.387 nan 8.230 nan 0.000 0.432 162 E N -1.197 119.008 120.200 0.009 0.000 2.171 162 E HA -0.188 4.175 4.350 0.022 0.000 0.197 162 E C 2.030 178.645 176.600 0.024 0.000 0.997 162 E CA 1.453 57.861 56.400 0.013 0.000 0.810 162 E CB -0.134 29.572 29.700 0.009 0.000 0.738 162 E HN 0.444 nan 8.360 nan 0.000 0.467 163 V N 0.390 120.319 119.914 0.025 0.000 2.283 163 V HA -0.189 3.944 4.120 0.022 0.000 0.243 163 V C 2.040 178.190 176.094 0.094 0.000 1.039 163 V CA 1.165 63.496 62.300 0.051 0.000 1.016 163 V CB -0.333 31.503 31.823 0.022 0.000 0.650 163 V HN 0.328 nan 8.190 nan 0.000 0.449 164 I N 0.130 120.750 120.570 0.082 0.000 2.850 164 I HA -0.156 4.027 4.170 0.022 0.000 0.266 164 I C 2.296 178.461 176.117 0.080 0.000 1.257 164 I CA 1.365 62.737 61.300 0.119 0.000 1.465 164 I CB -1.088 36.966 38.000 0.090 0.000 1.091 164 I HN 0.500 nan 8.210 nan 0.000 0.467 165 E N 0.544 120.775 120.200 0.053 0.000 2.102 165 E HA -0.113 4.250 4.350 0.022 0.000 0.190 165 E C 2.350 178.967 176.600 0.028 0.000 0.971 165 E CA 0.194 56.613 56.400 0.032 0.000 0.821 165 E CB 0.248 29.960 29.700 0.020 0.000 0.777 165 E HN 0.301 nan 8.360 nan 0.000 0.460 166 R N 0.544 121.066 120.500 0.037 0.000 2.100 166 R HA -0.075 4.278 4.340 0.022 0.000 0.220 166 R C 1.031 177.352 176.300 0.035 0.000 1.091 166 R CA 1.466 57.585 56.100 0.031 0.000 0.986 166 R CB 0.126 30.445 30.300 0.033 0.000 0.888 166 R HN 0.003 nan 8.270 nan 0.000 0.444 167 D N -0.050 120.385 120.400 0.058 0.000 2.310 167 D HA -0.093 4.560 4.640 0.022 0.000 0.212 167 D C 1.276 177.583 176.300 0.012 0.000 0.965 167 D CA 1.611 55.640 54.000 0.048 0.000 0.879 167 D CB 0.232 41.101 40.800 0.115 0.000 0.921 167 D HN 0.455 nan 8.370 nan 0.000 0.510 168 T N -3.185 111.384 114.554 0.024 0.000 3.054 168 T HA 0.013 4.376 4.350 0.022 0.000 0.255 168 T C 1.380 176.082 174.700 0.003 0.000 1.035 168 T CA -0.211 61.897 62.100 0.013 0.000 0.941 168 T CB 0.458 69.341 68.868 0.026 0.000 1.026 168 T HN -0.210 nan 8.240 nan 0.000 0.533 169 D N 2.247 122.647 120.400 0.001 0.000 2.149 169 D HA -0.112 4.541 4.640 0.022 0.000 0.194 169 D C 0.913 177.207 176.300 -0.010 0.000 1.001 169 D CA 1.305 55.301 54.000 -0.007 0.000 0.849 169 D CB 0.215 41.015 40.800 -0.000 0.000 0.939 169 D HN 0.529 nan 8.370 nan 0.000 0.449 170 R N -0.681 119.818 120.500 -0.001 0.000 2.855 170 R HA 0.269 4.622 4.340 0.022 0.000 0.266 170 R C -1.042 175.259 176.300 0.001 0.000 1.034 170 R CA -0.917 55.187 56.100 0.007 0.000 0.944 170 R CB 0.782 31.091 30.300 0.014 0.000 1.219 170 R HN -0.128 nan 8.270 nan 0.000 0.474 171 D N 1.670 122.073 120.400 0.005 0.000 2.662 171 D HA -0.099 4.554 4.640 0.022 0.000 0.233 171 D C -0.398 175.789 176.300 -0.188 0.000 1.129 171 D CA 1.162 55.084 54.000 -0.130 0.000 0.851 171 D CB 0.088 40.850 40.800 -0.063 0.000 1.152 171 D HN 0.366 nan 8.370 nan 0.000 0.507 172 N N 3.262 121.761 118.700 -0.335 0.000 2.746 172 N HA 0.152 4.905 4.740 0.022 0.000 0.250 172 N C -0.914 174.411 175.510 -0.310 0.000 1.146 172 N CA -0.575 52.338 53.050 -0.228 0.000 0.828 172 N CB 0.288 38.674 38.487 -0.168 0.000 1.158 172 N HN 0.047 nan 8.380 nan 0.000 0.519 173 F N 1.868 121.773 119.950 -0.075 0.000 2.418 173 F HA 0.379 4.919 4.527 0.021 0.000 0.341 173 F C 0.749 176.500 175.800 -0.082 0.000 1.120 173 F CA 0.037 57.992 58.000 -0.076 0.000 1.232 173 F CB 0.962 39.929 39.000 -0.055 0.000 1.175 173 F HN 0.132 nan 8.300 nan 0.000 0.569 174 K N 0.503 120.963 120.400 0.100 0.000 2.508 174 K HA 0.487 4.820 4.320 0.022 0.000 0.260 174 K C -1.007 175.616 176.600 0.038 0.000 0.949 174 K CA -1.002 55.299 56.287 0.024 0.000 0.834 174 K CB 2.282 34.743 32.500 -0.065 0.000 1.365 174 K HN 0.656 nan 8.250 nan 0.000 0.437 175 S N 0.044 115.759 115.700 0.025 0.000 2.672 175 S HA 0.429 4.912 4.470 0.022 0.000 0.276 175 S C 1.175 175.790 174.600 0.024 0.000 1.207 175 S CA -0.230 57.984 58.200 0.024 0.000 1.002 175 S CB 1.582 64.793 63.200 0.018 0.000 0.998 175 S HN 0.720 nan 8.310 nan 0.000 0.542 176 A N 0.930 123.765 122.820 0.025 0.000 1.958 176 A HA -0.154 4.179 4.320 0.022 0.000 0.221 176 A C 1.903 179.505 177.584 0.031 0.000 1.178 176 A CA 2.113 54.168 52.037 0.029 0.000 0.642 176 A CB -1.195 17.823 19.000 0.029 0.000 0.816 176 A HN 0.882 nan 8.150 nan 0.000 0.453 177 E N -0.159 120.058 120.200 0.028 0.000 2.208 177 E HA -0.087 4.276 4.350 0.022 0.000 0.193 177 E C 1.919 178.541 176.600 0.036 0.000 0.988 177 E CA 1.258 57.676 56.400 0.029 0.000 0.828 177 E CB -0.179 29.536 29.700 0.025 0.000 0.763 177 E HN 0.783 nan 8.360 nan 0.000 0.478 178 E N 0.142 120.362 120.200 0.032 0.000 2.076 178 E HA -0.050 4.313 4.350 0.022 0.000 0.190 178 E C 2.041 178.675 176.600 0.056 0.000 0.979 178 E CA 0.767 57.189 56.400 0.036 0.000 0.807 178 E CB -0.093 29.613 29.700 0.010 0.000 0.761 178 E HN 0.253 nan 8.360 nan 0.000 0.454 179 A N 1.512 124.357 122.820 0.042 0.000 1.902 179 A HA -0.183 4.150 4.320 0.022 0.000 0.217 179 A C 2.172 179.807 177.584 0.086 0.000 1.181 179 A CA 1.081 53.155 52.037 0.062 0.000 0.623 179 A CB -0.584 18.440 19.000 0.040 0.000 0.818 179 A HN 0.233 nan 8.150 nan 0.000 0.443 180 L N 0.246 121.504 121.223 0.058 0.000 2.042 180 L HA -0.176 4.177 4.340 0.022 0.000 0.210 180 L C 2.125 179.028 176.870 0.056 0.000 1.076 180 L CA 2.381 57.247 54.840 0.045 0.000 0.749 180 L CB -0.835 41.244 42.059 0.032 0.000 0.893 180 L HN 0.526 nan 8.230 nan 0.000 0.432 181 E N -1.702 118.544 120.200 0.076 0.000 2.072 181 E HA -0.259 4.104 4.350 0.022 0.000 0.191 181 E C 2.051 178.723 176.600 0.119 0.000 0.985 181 E CA 1.362 57.812 56.400 0.083 0.000 0.801 181 E CB -0.289 29.463 29.700 0.087 0.000 0.750 181 E HN 0.551 nan 8.360 nan 0.000 0.452 182 Y N 0.288 120.588 120.300 -0.000 0.000 2.421 182 Y HA -0.066 4.497 4.550 0.021 0.000 0.292 182 Y C 1.436 177.331 175.900 -0.007 0.000 1.136 182 Y CA 1.441 59.541 58.100 -0.001 0.000 1.255 182 Y CB 0.298 38.758 38.460 0.001 0.000 0.991 182 Y HN 0.177 nan 8.280 nan 0.000 0.552 183 G N -0.579 108.273 108.800 0.087 0.000 2.130 183 G HA2 -0.255 3.718 3.960 0.022 0.000 0.216 183 G HA3 -0.255 3.718 3.960 0.022 0.000 0.216 183 G C 0.773 175.690 174.900 0.029 0.000 0.999 183 G CA 0.358 45.465 45.100 0.013 0.000 0.686 183 G HN 0.409 nan 8.290 nan 0.000 0.515 184 L N -0.198 121.074 121.223 0.081 0.000 2.341 184 L HA 0.405 4.759 4.340 0.022 0.000 0.214 184 L C 1.601 178.477 176.870 0.010 0.000 1.115 184 L CA 1.120 55.995 54.840 0.058 0.000 0.820 184 L CB -0.135 41.980 42.059 0.093 0.000 0.944 184 L HN 0.626 nan 8.230 nan 0.000 0.452 185 I N -5.954 114.617 120.570 0.002 0.000 2.969 185 I HA 0.378 4.561 4.170 0.022 0.000 0.307 185 I C -0.474 175.607 176.117 -0.061 0.000 1.149 185 I CA -0.769 60.508 61.300 -0.038 0.000 1.008 185 I CB 2.086 40.078 38.000 -0.014 0.000 1.232 185 I HN -0.232 nan 8.210 nan 0.000 0.435 186 D N 1.340 121.661 120.400 -0.131 0.000 2.388 186 D HA 0.144 4.797 4.640 0.022 0.000 0.208 186 D C 0.098 176.337 176.300 -0.101 0.000 1.035 186 D CA 0.829 54.753 54.000 -0.127 0.000 0.875 186 D CB 0.970 41.662 40.800 -0.180 0.000 0.984 186 D HN 0.511 nan 8.370 nan 0.000 0.508 187 K N 0.397 120.732 120.400 -0.108 0.000 2.568 187 K HA 0.399 4.732 4.320 0.022 0.000 0.273 187 K C -1.865 174.803 176.600 0.113 0.000 0.951 187 K CA -0.557 55.737 56.287 0.013 0.000 0.854 187 K CB 2.062 34.597 32.500 0.059 0.000 1.424 187 K HN -0.220 nan 8.250 nan 0.000 0.427 188 I N 4.457 125.097 120.570 0.117 0.000 2.362 188 I HA 0.261 4.444 4.170 0.022 0.000 0.289 188 I C -0.267 175.917 176.117 0.112 0.000 0.994 188 I CA -0.986 60.380 61.300 0.111 0.000 1.158 188 I CB 1.415 39.452 38.000 0.062 0.000 1.315 188 I HN 0.438 nan 8.210 nan 0.000 0.451 189 L N 6.615 127.899 121.223 0.102 0.000 2.361 189 L HA 0.153 4.506 4.340 0.022 0.000 0.278 189 L C 1.285 178.162 176.870 0.011 0.000 1.113 189 L CA 0.083 54.943 54.840 0.032 0.000 0.849 189 L CB 0.811 42.846 42.059 -0.039 0.000 1.155 189 L HN 0.767 nan 8.230 nan 0.000 0.452 190 T N -1.542 113.016 114.554 0.008 0.000 3.535 190 T HA 0.306 4.669 4.350 0.022 0.000 0.223 190 T C 0.359 175.053 174.700 -0.009 0.000 0.933 190 T CA 0.544 62.646 62.100 0.003 0.000 1.445 190 T CB 0.361 69.235 68.868 0.010 0.000 1.286 190 T HN 0.722 nan 8.240 nan 0.000 0.436 191 H N 0.000 119.065 119.070 -0.008 0.000 2.539 191 H HA 0.000 4.569 4.556 0.022 0.000 0.296 191 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 191 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496