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_A 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 0.000 176.293 176.300 -0.012 0.000 2.045 18 D CA 0.000 54.021 54.000 0.035 0.000 0.868 18 D CB 0.000 40.865 40.800 0.108 0.000 0.688 19 I N 1.336 121.845 120.570 -0.103 0.000 2.617 19 I HA 0.052 4.220 4.170 -0.002 0.000 0.256 19 I C 0.923 176.903 176.117 -0.229 0.000 1.167 19 I CA 1.305 62.481 61.300 -0.207 0.000 1.469 19 I CB -0.279 37.514 38.000 -0.344 0.000 1.098 19 I HN 0.483 nan 8.210 nan 0.000 0.436 20 Y N 0.156 120.463 120.300 0.011 0.000 2.243 20 Y HA -0.070 4.482 4.550 0.003 0.000 0.293 20 Y C 2.777 178.678 175.900 0.003 0.000 1.124 20 Y CA 1.375 59.479 58.100 0.006 0.000 1.159 20 Y CB -1.084 37.382 38.460 0.010 0.000 1.008 20 Y HN 0.072 nan 8.280 nan 0.000 0.527 21 S N 0.024 115.814 115.700 0.150 0.000 2.383 21 S HA -0.253 4.215 4.470 -0.002 0.000 0.229 21 S C 2.051 176.686 174.600 0.059 0.000 1.030 21 S CA 1.591 59.845 58.200 0.091 0.000 1.002 21 S CB -0.320 62.919 63.200 0.065 0.000 0.829 21 S HN 0.274 nan 8.310 nan 0.000 0.467 22 R N 1.681 122.199 120.500 0.030 0.000 2.081 22 R HA 0.059 4.397 4.340 -0.002 0.000 0.235 22 R C 1.971 178.273 176.300 0.004 0.000 1.131 22 R CA 1.315 57.419 56.100 0.005 0.000 0.960 22 R CB -0.886 29.399 30.300 -0.025 0.000 0.856 22 R HN 0.422 nan 8.270 nan 0.000 0.436 23 L N -0.026 121.202 121.223 0.008 0.000 2.131 23 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 23 L C 2.139 179.004 176.870 -0.009 0.000 1.092 23 L CA 0.686 55.522 54.840 -0.007 0.000 0.759 23 L CB -0.517 41.548 42.059 0.010 0.000 0.903 23 L HN 0.230 nan 8.230 nan 0.000 0.435 24 L N 0.048 121.286 121.223 0.026 0.000 2.201 24 L HA -0.148 4.191 4.340 -0.002 0.000 0.212 24 L C 2.330 179.216 176.870 0.026 0.000 1.105 24 L CA 1.562 56.423 54.840 0.034 0.000 0.775 24 L CB -0.384 41.722 42.059 0.078 0.000 0.913 24 L HN -0.011 nan 8.230 nan 0.000 0.440 25 K N -0.011 120.403 120.400 0.024 0.000 2.152 25 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 25 K C 0.940 177.536 176.600 -0.007 0.000 1.048 25 K CA 1.510 57.806 56.287 0.015 0.000 0.933 25 K CB -0.333 32.175 32.500 0.013 0.000 0.721 25 K HN 0.353 nan 8.250 nan 0.000 0.447 26 D N -0.634 119.755 120.400 -0.018 0.000 2.463 26 D HA 0.170 4.808 4.640 -0.002 0.000 0.224 26 D C -0.858 175.416 176.300 -0.044 0.000 1.174 26 D CA -0.060 53.923 54.000 -0.029 0.000 0.829 26 D CB 0.277 41.062 40.800 -0.025 0.000 0.993 26 D HN 0.022 nan 8.370 nan 0.000 0.497 27 R N 0.133 120.605 120.500 -0.047 0.000 3.246 27 R HA -0.143 4.196 4.340 -0.002 0.000 0.260 27 R C -0.798 175.447 176.300 -0.091 0.000 1.034 27 R CA 0.453 56.518 56.100 -0.059 0.000 0.691 27 R CB -2.241 28.025 30.300 -0.056 0.000 1.186 27 R HN 0.321 nan 8.270 nan 0.000 0.416 28 I N 1.114 121.615 120.570 -0.114 0.000 2.533 28 I HA 0.498 4.667 4.170 -0.002 0.000 0.290 28 I C 0.272 176.291 176.117 -0.163 0.000 1.056 28 I CA -0.987 60.175 61.300 -0.230 0.000 1.057 28 I CB 2.051 39.837 38.000 -0.357 0.000 1.240 28 I HN 0.029 nan 8.210 nan 0.000 0.423 29 I N 5.558 126.023 120.570 -0.174 0.000 2.603 29 I HA 0.473 4.642 4.170 -0.002 0.000 0.300 29 I C -0.522 175.556 176.117 -0.066 0.000 1.017 29 I CA -0.779 60.477 61.300 -0.074 0.000 1.098 29 I CB 2.084 40.067 38.000 -0.027 0.000 1.279 29 I HN 0.349 nan 8.210 nan 0.000 0.437 30 M N 5.719 125.311 119.600 -0.014 0.000 2.227 30 M HA 0.355 4.834 4.480 -0.002 0.000 0.335 30 M C -1.119 175.181 176.300 -0.001 0.000 1.053 30 M CA -0.728 54.584 55.300 0.019 0.000 0.973 30 M CB 1.717 34.325 32.600 0.014 0.000 1.623 30 M HN 0.321 nan 8.290 nan 0.000 0.434 31 L N 4.012 125.262 121.223 0.044 0.000 2.506 31 L HA 0.568 4.907 4.340 -0.002 0.000 0.247 31 L C 0.290 177.180 176.870 0.034 0.000 1.141 31 L CA 0.268 55.127 54.840 0.032 0.000 0.973 31 L CB 0.541 42.634 42.059 0.057 0.000 1.319 31 L HN 0.795 nan 8.230 nan 0.000 0.455 32 G N 1.537 110.336 108.800 -0.002 0.000 4.644 32 G HA2 0.487 4.446 3.960 -0.002 0.000 0.307 32 G HA3 0.487 4.446 3.960 -0.002 0.000 0.307 32 G C -0.271 174.626 174.900 -0.006 0.000 1.331 32 G CA 0.493 45.597 45.100 0.008 0.000 1.059 32 G HN 0.662 nan 8.290 nan 0.000 0.590 33 S N -1.467 114.233 115.700 -0.001 0.000 2.661 33 S HA 0.769 5.237 4.470 -0.002 0.000 0.268 33 S C -0.191 174.414 174.600 0.009 0.000 1.162 33 S CA -0.300 57.900 58.200 -0.001 0.000 0.817 33 S CB 1.096 64.286 63.200 -0.017 0.000 1.141 33 S HN 1.082 nan 8.310 nan 0.000 0.477 34 A N 0.678 123.504 122.820 0.010 0.000 2.483 34 A HA 0.542 4.861 4.320 -0.002 0.000 0.238 34 A C 0.186 177.778 177.584 0.013 0.000 1.070 34 A CA -0.428 51.617 52.037 0.014 0.000 0.770 34 A CB -0.635 18.373 19.000 0.014 0.000 1.008 34 A HN 0.737 nan 8.150 nan 0.000 0.497 35 I N 3.189 123.771 120.570 0.019 0.000 2.322 35 I HA 0.191 4.360 4.170 -0.002 0.000 0.292 35 I C -0.105 176.020 176.117 0.014 0.000 1.060 35 I CA -0.183 61.129 61.300 0.020 0.000 1.309 35 I CB 0.186 38.205 38.000 0.031 0.000 1.415 35 I HN 0.833 nan 8.210 nan 0.000 0.492 36 D N 3.974 124.380 120.400 0.010 0.000 2.687 36 D HA 0.187 4.826 4.640 -0.002 0.000 0.264 36 D C 0.261 176.564 176.300 0.005 0.000 1.091 36 D CA -0.532 53.471 54.000 0.006 0.000 1.123 36 D CB 0.983 41.784 40.800 0.002 0.000 1.407 36 D HN 0.182 nan 8.370 nan 0.000 0.591 37 D N -0.374 120.028 120.400 0.002 0.000 2.104 37 D HA -0.147 4.491 4.640 -0.002 0.000 0.194 37 D C 1.516 177.816 176.300 0.001 0.000 0.994 37 D CA 1.157 55.158 54.000 0.002 0.000 0.830 37 D CB -0.178 40.621 40.800 -0.001 0.000 0.959 37 D HN 0.343 nan 8.370 nan 0.000 0.452 38 N N 0.393 119.091 118.700 -0.002 0.000 2.043 38 N HA -0.127 4.612 4.740 -0.002 0.000 0.193 38 N C 2.140 177.647 175.510 -0.005 0.000 1.037 38 N CA 0.766 53.813 53.050 -0.006 0.000 0.851 38 N CB -0.661 37.821 38.487 -0.008 0.000 1.027 38 N HN 0.086 nan 8.380 nan 0.000 0.422 39 V N 1.981 121.892 119.914 -0.005 0.000 2.282 39 V HA -0.274 3.844 4.120 -0.002 0.000 0.249 39 V C 2.537 178.634 176.094 0.004 0.000 1.057 39 V CA 2.033 64.330 62.300 -0.005 0.000 1.032 39 V CB -1.132 30.689 31.823 -0.004 0.000 0.645 39 V HN 0.338 nan 8.190 nan 0.000 0.447 40 A N 0.434 123.261 122.820 0.012 0.000 1.883 40 A HA -0.260 4.058 4.320 -0.002 0.000 0.217 40 A C 2.047 179.640 177.584 0.016 0.000 1.186 40 A CA 2.225 54.275 52.037 0.021 0.000 0.624 40 A CB -0.759 18.256 19.000 0.025 0.000 0.822 40 A HN 0.603 nan 8.150 nan 0.000 0.444 41 N N -0.066 118.638 118.700 0.007 0.000 2.223 41 N HA -0.120 4.619 4.740 -0.002 0.000 0.185 41 N C 1.996 177.507 175.510 0.001 0.000 1.016 41 N CA 1.496 54.547 53.050 0.002 0.000 0.863 41 N CB -0.486 37.999 38.487 -0.004 0.000 0.983 41 N HN 0.537 nan 8.380 nan 0.000 0.429 42 S N 0.559 116.259 115.700 -0.000 0.000 2.355 42 S HA 0.065 4.533 4.470 -0.002 0.000 0.222 42 S C 1.919 176.525 174.600 0.009 0.000 1.031 42 S CA 0.469 58.667 58.200 -0.002 0.000 0.993 42 S CB -0.162 63.032 63.200 -0.010 0.000 0.859 42 S HN 0.222 nan 8.310 nan 0.000 0.453 43 I N 1.179 121.757 120.570 0.014 0.000 2.394 43 I HA -0.077 4.091 4.170 -0.002 0.000 0.251 43 I C 2.217 178.355 176.117 0.034 0.000 1.136 43 I CA 0.624 61.939 61.300 0.024 0.000 1.425 43 I CB -0.248 37.769 38.000 0.028 0.000 1.079 43 I HN 0.210 nan 8.210 nan 0.000 0.425 44 V N 0.353 120.285 119.914 0.029 0.000 2.407 44 V HA -0.244 3.874 4.120 -0.002 0.000 0.248 44 V C 2.416 178.530 176.094 0.034 0.000 1.055 44 V CA 2.170 64.487 62.300 0.028 0.000 1.049 44 V CB -0.401 31.430 31.823 0.015 0.000 0.662 44 V HN 0.410 nan 8.190 nan 0.000 0.455 45 S N -0.671 115.048 115.700 0.031 0.000 2.414 45 S HA -0.166 4.303 4.470 -0.002 0.000 0.227 45 S C 1.864 176.521 174.600 0.094 0.000 1.022 45 S CA 0.875 59.101 58.200 0.043 0.000 0.958 45 S CB -0.224 62.983 63.200 0.012 0.000 0.797 45 S HN 0.662 nan 8.310 nan 0.000 0.493 46 Q N 0.580 120.434 119.800 0.089 0.000 2.297 46 Q HA 0.109 4.447 4.340 -0.002 0.000 0.204 46 Q C 1.845 177.919 176.000 0.124 0.000 0.962 46 Q CA 0.708 56.592 55.803 0.134 0.000 0.879 46 Q CB -0.305 28.485 28.738 0.088 0.000 0.947 46 Q HN 0.489 nan 8.270 nan 0.000 0.462 47 L N -0.174 121.102 121.223 0.088 0.000 2.127 47 L HA -0.109 4.230 4.340 -0.002 0.000 0.203 47 L C 2.154 179.076 176.870 0.086 0.000 1.080 47 L CA 0.608 55.489 54.840 0.068 0.000 0.768 47 L CB -0.279 41.815 42.059 0.059 0.000 0.924 47 L HN 0.208 nan 8.230 nan 0.000 0.444 48 L N -1.044 120.244 121.223 0.108 0.000 1.989 48 L HA -0.273 4.065 4.340 -0.002 0.000 0.211 48 L C 2.628 179.595 176.870 0.162 0.000 1.071 48 L CA 1.478 56.393 54.840 0.124 0.000 0.749 48 L CB -0.684 41.437 42.059 0.102 0.000 0.890 48 L HN 0.195 nan 8.230 nan 0.000 0.431 49 F N 0.782 120.743 119.950 0.018 0.000 2.075 49 F HA -0.209 4.315 4.527 -0.005 0.000 0.297 49 F C 2.297 178.105 175.800 0.013 0.000 1.113 49 F CA 1.431 59.439 58.000 0.014 0.000 1.218 49 F CB -0.475 38.529 39.000 0.007 0.000 0.984 49 F HN -0.131 nan 8.300 nan 0.000 0.472 50 L N -0.043 121.103 121.223 -0.128 0.000 2.042 50 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 50 L C 2.699 179.462 176.870 -0.178 0.000 1.076 50 L CA 1.425 56.126 54.840 -0.233 0.000 0.749 50 L CB -1.252 40.755 42.059 -0.086 0.000 0.893 50 L HN 0.258 nan 8.230 nan 0.000 0.432 51 A N -0.416 122.359 122.820 -0.074 0.000 2.067 51 A HA -0.051 4.268 4.320 -0.002 0.000 0.219 51 A C 2.425 179.975 177.584 -0.056 0.000 1.158 51 A CA 1.436 53.446 52.037 -0.045 0.000 0.661 51 A CB -0.449 18.558 19.000 0.011 0.000 0.801 51 A HN 0.429 nan 8.150 nan 0.000 0.452 52 A N -0.310 122.465 122.820 -0.075 0.000 1.970 52 A HA -0.037 4.281 4.320 -0.002 0.000 0.216 52 A C 1.902 179.419 177.584 -0.112 0.000 1.170 52 A CA 1.203 53.207 52.037 -0.055 0.000 0.645 52 A CB -0.276 18.733 19.000 0.015 0.000 0.816 52 A HN 0.582 nan 8.150 nan 0.000 0.447 53 E N -0.795 119.268 120.200 -0.227 0.000 2.072 53 E HA -0.093 4.255 4.350 -0.002 0.000 0.190 53 E C -0.329 176.197 176.600 -0.123 0.000 0.982 53 E CA 1.136 57.411 56.400 -0.208 0.000 0.803 53 E CB 0.073 29.580 29.700 -0.323 0.000 0.755 53 E HN 0.564 nan 8.360 nan 0.000 0.453 54 D N -0.888 119.444 120.400 -0.113 0.000 2.318 54 D HA 0.065 4.704 4.640 -0.002 0.000 0.233 54 D C -2.412 173.850 176.300 -0.063 0.000 1.348 54 D CA -1.321 52.634 54.000 -0.074 0.000 0.983 54 D CB 1.242 42.001 40.800 -0.069 0.000 1.416 54 D HN -0.209 nan 8.370 nan 0.000 0.558 55 P HA -0.006 nan 4.420 nan 0.000 0.269 55 P C 0.075 177.350 177.300 -0.041 0.000 1.376 55 P CA 0.406 63.480 63.100 -0.044 0.000 0.775 55 P CB 0.589 32.266 31.700 -0.040 0.000 1.345 56 E N -0.158 120.019 120.200 -0.039 0.000 2.290 56 E HA 0.105 4.454 4.350 -0.002 0.000 0.195 56 E C 0.623 177.206 176.600 -0.028 0.000 0.938 56 E CA 0.200 56.581 56.400 -0.032 0.000 1.018 56 E CB -0.301 29.382 29.700 -0.029 0.000 1.042 56 E HN 0.197 nan 8.360 nan 0.000 0.483 57 K N 2.956 123.338 120.400 -0.031 0.000 2.524 57 K HA -0.020 4.299 4.320 -0.002 0.000 0.279 57 K C 0.617 177.203 176.600 -0.024 0.000 0.993 57 K CA 0.272 56.543 56.287 -0.027 0.000 1.030 57 K CB 0.260 32.740 32.500 -0.034 0.000 0.891 57 K HN 0.291 nan 8.250 nan 0.000 0.488 58 E N 2.600 122.793 120.200 -0.012 0.000 2.373 58 E HA 0.272 4.621 4.350 -0.002 0.000 0.263 58 E C -0.227 176.367 176.600 -0.009 0.000 1.073 58 E CA -0.476 55.921 56.400 -0.004 0.000 0.894 58 E CB 0.687 30.396 29.700 0.016 0.000 1.008 58 E HN 0.349 nan 8.360 nan 0.000 0.420 59 I N 1.234 121.801 120.570 -0.005 0.000 2.577 59 I HA 0.229 4.397 4.170 -0.002 0.000 0.305 59 I C -0.092 176.024 176.117 -0.002 0.000 0.986 59 I CA -0.904 60.387 61.300 -0.015 0.000 1.189 59 I CB 1.967 39.959 38.000 -0.014 0.000 1.355 59 I HN 0.454 nan 8.210 nan 0.000 0.476 60 S N 4.992 120.669 115.700 -0.039 0.000 2.552 60 S HA 0.539 5.007 4.470 -0.002 0.000 0.314 60 S C -1.107 173.428 174.600 -0.108 0.000 1.099 60 S CA -0.541 57.639 58.200 -0.033 0.000 1.070 60 S CB 0.891 64.057 63.200 -0.058 0.000 0.998 60 S HN 0.387 nan 8.310 nan 0.000 0.474 61 L N 6.895 128.135 121.223 0.029 0.000 2.280 61 L HA 0.613 4.951 4.340 -0.002 0.000 0.287 61 L C -1.778 175.239 176.870 0.246 0.000 1.023 61 L CA -0.394 54.475 54.840 0.048 0.000 0.819 61 L CB 0.394 42.497 42.059 0.073 0.000 1.212 61 L HN 0.552 nan 8.230 nan 0.000 0.420 62 Y N 5.704 126.032 120.300 0.048 0.000 2.308 62 Y HA 0.538 5.086 4.550 -0.004 0.000 0.329 62 Y C 0.188 176.117 175.900 0.048 0.000 1.111 62 Y CA -1.352 56.777 58.100 0.048 0.000 1.179 62 Y CB 1.116 39.607 38.460 0.051 0.000 1.201 62 Y HN 0.439 nan 8.280 nan 0.000 0.483 63 I N 3.675 124.364 120.570 0.198 0.000 2.436 63 I HA 0.297 4.466 4.170 -0.002 0.000 0.289 63 I C -0.148 176.020 176.117 0.085 0.000 1.010 63 I CA -0.607 60.766 61.300 0.122 0.000 1.098 63 I CB 1.614 39.674 38.000 0.100 0.000 1.266 63 I HN 0.489 nan 8.210 nan 0.000 0.434 64 N N 4.460 123.204 118.700 0.073 0.000 2.716 64 N HA 0.184 4.922 4.740 -0.002 0.000 0.245 64 N C -1.584 173.953 175.510 0.045 0.000 1.495 64 N CA 0.011 53.094 53.050 0.055 0.000 0.759 64 N CB 1.338 39.860 38.487 0.059 0.000 1.261 64 N HN 0.631 nan 8.380 nan 0.000 0.515 65 S N 1.397 117.122 115.700 0.041 0.000 2.570 65 S HA 0.685 5.153 4.470 -0.002 0.000 0.286 65 S C -2.123 172.492 174.600 0.026 0.000 1.099 65 S CA -1.325 56.895 58.200 0.034 0.000 0.913 65 S CB 1.924 65.146 63.200 0.037 0.000 1.085 65 S HN 0.248 nan 8.310 nan 0.000 0.480 66 P HA 0.309 nan 4.420 nan 0.000 0.239 66 P C 0.864 178.167 177.300 0.005 0.000 1.188 66 P CA 0.911 64.021 63.100 0.016 0.000 0.794 66 P CB 0.121 31.837 31.700 0.026 0.000 0.937 67 G N -1.222 107.588 108.800 0.017 0.000 2.297 67 G HA2 0.324 4.282 3.960 -0.002 0.000 0.209 67 G HA3 0.324 4.282 3.960 -0.002 0.000 0.209 67 G C -0.263 174.653 174.900 0.027 0.000 1.267 67 G CA -0.128 44.985 45.100 0.022 0.000 1.127 67 G HN 0.559 nan 8.290 nan 0.000 0.498 68 G N -1.461 107.356 108.800 0.028 0.000 2.491 68 G HA2 0.553 4.512 3.960 -0.002 0.000 0.183 68 G HA3 0.553 4.512 3.960 -0.002 0.000 0.183 68 G C -0.008 174.898 174.900 0.009 0.000 1.221 68 G CA 0.920 46.032 45.100 0.020 0.000 0.996 68 G HN 2.178 nan 8.290 nan 0.000 0.474 69 S N -0.154 115.547 115.700 0.003 0.000 2.545 69 S HA 0.462 4.931 4.470 -0.002 0.000 0.275 69 S C 1.829 176.416 174.600 -0.022 0.000 1.299 69 S CA -0.128 58.066 58.200 -0.009 0.000 1.048 69 S CB 0.378 63.575 63.200 -0.006 0.000 0.938 69 S HN 0.472 nan 8.310 nan 0.000 0.496 70 I N 3.674 124.217 120.570 -0.045 0.000 2.142 70 I HA -0.188 3.981 4.170 -0.002 0.000 0.240 70 I C 2.758 178.839 176.117 -0.060 0.000 1.078 70 I CA 1.698 62.950 61.300 -0.080 0.000 1.343 70 I CB -0.906 37.033 38.000 -0.102 0.000 1.046 70 I HN 0.839 nan 8.210 nan 0.000 0.405 71 T N -0.264 114.268 114.554 -0.037 0.000 2.720 71 T HA -0.189 4.159 4.350 -0.002 0.000 0.268 71 T C 2.015 176.717 174.700 0.005 0.000 1.037 71 T CA 1.193 63.283 62.100 -0.016 0.000 1.144 71 T CB -0.698 68.162 68.868 -0.012 0.000 0.864 71 T HN 0.368 nan 8.240 nan 0.000 0.444 72 A N 2.008 124.831 122.820 0.006 0.000 1.877 72 A HA 0.244 4.563 4.320 -0.002 0.000 0.216 72 A C 2.802 180.413 177.584 0.044 0.000 1.186 72 A CA 1.694 53.743 52.037 0.021 0.000 0.620 72 A CB -1.641 17.369 19.000 0.016 0.000 0.822 72 A HN 0.636 nan 8.150 nan 0.000 0.443 73 G N -1.246 107.578 108.800 0.041 0.000 2.448 73 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.219 73 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.219 73 G C 1.407 176.389 174.900 0.137 0.000 1.127 73 G CA 1.227 46.376 45.100 0.083 0.000 0.766 73 G HN 0.341 nan 8.290 nan 0.000 0.552 74 M N 0.885 120.539 119.600 0.090 0.000 2.288 74 M HA 0.195 4.673 4.480 -0.002 0.000 0.266 74 M C 2.924 179.337 176.300 0.188 0.000 1.072 74 M CA 0.847 56.236 55.300 0.148 0.000 1.132 74 M CB -0.982 31.655 32.600 0.062 0.000 1.386 74 M HN 0.303 nan 8.290 nan 0.000 0.432 75 A N 0.790 123.679 122.820 0.115 0.000 1.877 75 A HA -0.128 4.190 4.320 -0.002 0.000 0.216 75 A C 2.228 179.875 177.584 0.105 0.000 1.186 75 A CA 1.310 53.400 52.037 0.088 0.000 0.620 75 A CB -0.780 18.249 19.000 0.049 0.000 0.822 75 A HN 0.436 nan 8.150 nan 0.000 0.443 76 I N -1.943 118.701 120.570 0.123 0.000 2.127 76 I HA -0.298 3.870 4.170 -0.002 0.000 0.241 76 I C 2.499 178.709 176.117 0.155 0.000 1.075 76 I CA 2.095 63.468 61.300 0.123 0.000 1.334 76 I CB -0.645 37.432 38.000 0.129 0.000 1.040 76 I HN 0.538 nan 8.210 nan 0.000 0.405 77 Y N 2.286 122.652 120.300 0.110 0.000 2.053 77 Y HA -0.361 4.187 4.550 -0.003 0.000 0.277 77 Y C 2.280 178.240 175.900 0.101 0.000 1.159 77 Y CA 2.047 60.219 58.100 0.120 0.000 1.125 77 Y CB -0.545 38.041 38.460 0.211 0.000 0.969 77 Y HN 0.188 nan 8.280 nan 0.000 0.492 78 D N -0.800 119.677 120.400 0.129 0.000 2.228 78 D HA -0.171 4.468 4.640 -0.002 0.000 0.203 78 D C 1.998 178.298 176.300 -0.001 0.000 0.988 78 D CA 1.912 55.930 54.000 0.030 0.000 0.864 78 D CB -0.297 40.571 40.800 0.114 0.000 0.928 78 D HN 0.466 nan 8.370 nan 0.000 0.469 79 T N -0.114 114.450 114.554 0.017 0.000 2.978 79 T HA 0.050 4.399 4.350 -0.002 0.000 0.262 79 T C 2.051 176.784 174.700 0.055 0.000 1.063 79 T CA 0.331 62.460 62.100 0.049 0.000 1.140 79 T CB 0.071 68.961 68.868 0.036 0.000 0.886 79 T HN 0.111 nan 8.240 nan 0.000 0.470 80 M N 0.990 120.578 119.600 -0.020 0.000 2.229 80 M HA -0.050 4.429 4.480 -0.002 0.000 0.264 80 M C 2.296 178.554 176.300 -0.071 0.000 1.063 80 M CA 1.116 56.393 55.300 -0.039 0.000 1.114 80 M CB -0.132 32.431 32.600 -0.062 0.000 1.387 80 M HN 0.049 nan 8.290 nan 0.000 0.420 81 Q N -0.994 118.724 119.800 -0.136 0.000 2.269 81 Q HA -0.012 4.327 4.340 -0.002 0.000 0.201 81 Q C 1.863 177.847 176.000 -0.027 0.000 0.946 81 Q CA 1.116 56.842 55.803 -0.128 0.000 0.877 81 Q CB -0.493 28.105 28.738 -0.233 0.000 0.963 81 Q HN 0.527 nan 8.270 nan 0.000 0.472 82 F N 2.359 122.256 119.950 -0.088 0.000 2.128 82 F HA 0.009 4.534 4.527 -0.003 0.000 0.295 82 F C 1.277 177.055 175.800 -0.037 0.000 1.100 82 F CA 0.059 58.029 58.000 -0.049 0.000 1.260 82 F CB 0.084 39.065 39.000 -0.033 0.000 1.009 82 F HN -0.011 nan 8.300 nan 0.000 0.476 83 I N -0.372 120.244 120.570 0.076 0.000 3.060 83 I HA 0.034 4.202 4.170 -0.002 0.000 0.285 83 I C 0.991 177.038 176.117 -0.117 0.000 1.190 83 I CA -0.422 60.869 61.300 -0.015 0.000 1.363 83 I CB 0.705 38.753 38.000 0.081 0.000 1.396 83 I HN 0.084 nan 8.210 nan 0.000 0.607 84 K N 1.546 121.883 120.400 -0.106 0.000 2.166 84 K HA 0.213 4.532 4.320 -0.002 0.000 0.201 84 K C -1.670 174.894 176.600 -0.060 0.000 1.052 84 K CA 0.145 56.373 56.287 -0.098 0.000 0.969 84 K CB -1.285 31.159 32.500 -0.094 0.000 0.761 84 K HN 0.525 nan 8.250 nan 0.000 0.459 85 P HA -0.015 nan 4.420 nan 0.000 0.269 85 P C -0.961 176.325 177.300 -0.023 0.000 1.209 85 P CA 0.314 63.396 63.100 -0.030 0.000 0.776 85 P CB 0.471 32.156 31.700 -0.025 0.000 0.876 86 K N 1.210 121.602 120.400 -0.014 0.000 2.339 86 K HA 0.262 4.580 4.320 -0.002 0.000 0.286 86 K C -0.630 175.976 176.600 0.010 0.000 1.050 86 K CA -0.494 55.790 56.287 -0.004 0.000 0.956 86 K CB 0.468 32.971 32.500 0.005 0.000 0.990 86 K HN 0.164 nan 8.250 nan 0.000 0.475 87 V N 3.647 123.568 119.914 0.012 0.000 2.320 87 V HA 0.059 4.177 4.120 -0.002 0.000 0.265 87 V C 0.233 176.361 176.094 0.056 0.000 1.048 87 V CA -0.621 61.696 62.300 0.028 0.000 0.865 87 V CB 0.510 32.344 31.823 0.018 0.000 1.043 87 V HN 0.855 nan 8.190 nan 0.000 0.474 88 S N 3.478 119.233 115.700 0.091 0.000 2.616 88 S HA 0.735 5.204 4.470 -0.002 0.000 0.277 88 S C 0.083 174.792 174.600 0.182 0.000 1.234 88 S CA -0.455 57.840 58.200 0.157 0.000 1.028 88 S CB 1.662 65.007 63.200 0.242 0.000 0.988 88 S HN 0.849 nan 8.310 nan 0.000 0.522 89 T N -0.418 114.267 114.554 0.218 0.000 2.841 89 T HA 0.719 5.068 4.350 -0.002 0.000 0.283 89 T C -0.795 174.066 174.700 0.268 0.000 1.000 89 T CA -0.735 61.494 62.100 0.214 0.000 0.977 89 T CB 0.597 69.547 68.868 0.138 0.000 0.979 89 T HN 0.470 nan 8.240 nan 0.000 0.446 90 I N 2.220 122.926 120.570 0.228 0.000 2.436 90 I HA 0.422 4.590 4.170 -0.002 0.000 0.289 90 I C 0.037 176.188 176.117 0.056 0.000 1.010 90 I CA -0.663 60.704 61.300 0.112 0.000 1.098 90 I CB 1.727 39.639 38.000 -0.146 0.000 1.266 90 I HN 0.968 nan 8.210 nan 0.000 0.434 91 C N 7.926 127.254 119.300 0.047 0.000 2.265 91 C HA 0.626 5.085 4.460 -0.002 0.000 0.332 91 C C -0.088 174.898 174.990 -0.007 0.000 1.248 91 C CA -0.527 58.510 59.018 0.031 0.000 1.727 91 C CB -0.941 26.823 27.740 0.039 0.000 2.348 91 C HN 0.773 nan 8.230 nan 0.000 0.519 92 I N 7.373 127.935 120.570 -0.013 0.000 2.406 92 I HA 0.566 4.735 4.170 -0.002 0.000 0.290 92 I C 1.037 177.158 176.117 0.007 0.000 0.999 92 I CA 1.311 62.595 61.300 -0.028 0.000 1.124 92 I CB 1.387 39.349 38.000 -0.064 0.000 1.289 92 I HN 1.044 nan 8.210 nan 0.000 0.441 93 G N 6.941 115.745 108.800 0.008 0.000 4.026 93 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.309 93 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.309 93 G C -0.184 174.733 174.900 0.029 0.000 1.411 93 G CA 0.728 45.840 45.100 0.019 0.000 1.037 93 G HN 0.660 nan 8.290 nan 0.000 0.687 94 M N 0.906 120.526 119.600 0.035 0.000 2.271 94 M HA 0.813 5.291 4.480 -0.002 0.000 0.285 94 M C -0.785 175.535 176.300 0.033 0.000 1.059 94 M CA 0.013 55.338 55.300 0.041 0.000 0.940 94 M CB 2.008 34.639 32.600 0.053 0.000 1.636 94 M HN 1.901 nan 8.290 nan 0.000 0.460 95 A N 3.948 126.782 122.820 0.023 0.000 2.360 95 A HA 0.952 5.270 4.320 -0.002 0.000 0.309 95 A C -0.899 176.672 177.584 -0.021 0.000 1.311 95 A CA -0.093 51.953 52.037 0.015 0.000 0.805 95 A CB 0.188 19.203 19.000 0.024 0.000 1.144 95 A HN 1.253 nan 8.150 nan 0.000 0.486 96 A N 1.827 124.624 122.820 -0.039 0.000 2.384 96 A HA 0.907 5.226 4.320 -0.002 0.000 0.312 96 A C 0.734 178.246 177.584 -0.121 0.000 1.113 96 A CA 0.297 52.259 52.037 -0.126 0.000 0.779 96 A CB 0.911 19.819 19.000 -0.153 0.000 1.307 96 A HN 2.033 nan 8.150 nan 0.000 0.436 97 S N -0.677 114.889 115.700 -0.225 0.000 3.938 97 S HA -0.251 4.217 4.470 -0.002 0.000 0.624 97 S C 1.673 176.282 174.600 0.016 0.000 2.186 97 S CA 1.446 59.579 58.200 -0.113 0.000 4.144 97 S CB -0.991 62.193 63.200 -0.025 0.000 0.230 97 S HN 0.873 nan 8.310 nan 0.000 0.755 98 M N 1.200 120.823 119.600 0.038 0.000 2.144 98 M HA -0.110 4.369 4.480 -0.002 0.000 0.260 98 M C 2.325 178.717 176.300 0.153 0.000 1.067 98 M CA 2.290 57.640 55.300 0.084 0.000 1.095 98 M CB -2.195 30.430 32.600 0.040 0.000 1.365 98 M HN 0.762 nan 8.290 nan 0.000 0.406 99 G N -0.202 108.650 108.800 0.087 0.000 2.440 99 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.218 99 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.218 99 G C 1.655 176.608 174.900 0.088 0.000 1.154 99 G CA 1.294 46.445 45.100 0.084 0.000 0.767 99 G HN 0.560 nan 8.290 nan 0.000 0.552 100 A N 0.222 123.081 122.820 0.065 0.000 1.933 100 A HA 0.065 4.383 4.320 -0.002 0.000 0.218 100 A C 2.161 179.799 177.584 0.089 0.000 1.175 100 A CA 1.542 53.608 52.037 0.048 0.000 0.628 100 A CB -0.540 18.461 19.000 0.000 0.000 0.814 100 A HN 0.367 nan 8.150 nan 0.000 0.444 101 F N 0.610 120.555 119.950 -0.009 0.000 2.095 101 F HA -0.157 4.368 4.527 -0.003 0.000 0.298 101 F C 1.960 177.781 175.800 0.035 0.000 1.104 101 F CA 1.793 59.789 58.000 -0.008 0.000 1.232 101 F CB -0.248 38.730 39.000 -0.037 0.000 0.987 101 F HN 0.134 nan 8.300 nan 0.000 0.475 102 L N -0.418 120.893 121.223 0.147 0.000 2.201 102 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 102 L C 2.335 179.235 176.870 0.051 0.000 1.105 102 L CA 0.717 55.625 54.840 0.113 0.000 0.775 102 L CB -0.708 41.451 42.059 0.167 0.000 0.913 102 L HN 0.302 nan 8.230 nan 0.000 0.440 103 L N 0.282 121.529 121.223 0.040 0.000 2.072 103 L HA -0.051 4.288 4.340 -0.002 0.000 0.205 103 L C 2.570 179.441 176.870 0.001 0.000 1.079 103 L CA 1.908 56.771 54.840 0.039 0.000 0.752 103 L CB -0.631 41.453 42.059 0.042 0.000 0.906 103 L HN 0.083 nan 8.230 nan 0.000 0.436 104 A N -0.374 122.414 122.820 -0.053 0.000 2.015 104 A HA 0.058 4.377 4.320 -0.002 0.000 0.219 104 A C 2.302 179.829 177.584 -0.096 0.000 1.163 104 A CA 1.230 53.216 52.037 -0.085 0.000 0.646 104 A CB -0.978 17.940 19.000 -0.135 0.000 0.806 104 A HN 0.560 nan 8.150 nan 0.000 0.448 105 A N -0.131 122.631 122.820 -0.098 0.000 2.235 105 A HA 0.413 4.731 4.320 -0.002 0.000 0.208 105 A C 1.455 179.050 177.584 0.018 0.000 1.172 105 A CA 0.667 52.713 52.037 0.014 0.000 0.786 105 A CB -1.042 18.072 19.000 0.189 0.000 0.804 105 A HN 0.687 nan 8.150 nan 0.000 0.479 106 G N -0.305 108.504 108.800 0.014 0.000 2.699 106 G HA2 0.313 4.271 3.960 -0.002 0.000 0.246 106 G HA3 0.313 4.271 3.960 -0.002 0.000 0.246 106 G C -0.069 174.834 174.900 0.005 0.000 1.219 106 G CA -0.190 44.925 45.100 0.023 0.000 0.866 106 G HN 0.374 nan 8.290 nan 0.000 0.572 107 E N -0.127 120.080 120.200 0.011 0.000 2.493 107 E HA 0.116 4.465 4.350 -0.002 0.000 0.255 107 E C 0.245 176.835 176.600 -0.016 0.000 0.999 107 E CA -0.063 56.336 56.400 -0.002 0.000 0.934 107 E CB 0.377 30.084 29.700 0.011 0.000 0.940 107 E HN 0.208 nan 8.360 nan 0.000 0.473 108 K N 3.124 123.509 120.400 -0.025 0.000 2.466 108 K HA 0.231 4.550 4.320 -0.002 0.000 0.278 108 K C 0.955 177.525 176.600 -0.050 0.000 1.048 108 K CA 1.447 57.712 56.287 -0.038 0.000 1.088 108 K CB 0.106 32.588 32.500 -0.030 0.000 0.884 108 K HN 0.748 nan 8.250 nan 0.000 0.478 109 G N 3.036 111.786 108.800 -0.083 0.000 2.194 109 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.236 109 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.236 109 G C 0.333 175.129 174.900 -0.173 0.000 0.987 109 G CA -0.015 45.021 45.100 -0.107 0.000 0.635 109 G HN 0.496 nan 8.290 nan 0.000 0.520 110 K N 0.294 120.602 120.400 -0.152 0.000 2.676 110 K HA 0.241 4.560 4.320 -0.002 0.000 0.205 110 K C 0.511 177.017 176.600 -0.156 0.000 1.084 110 K CA -0.294 55.906 56.287 -0.145 0.000 1.057 110 K CB 0.829 33.379 32.500 0.084 0.000 0.791 110 K HN 0.403 nan 8.250 nan 0.000 0.484 111 R N 0.744 121.087 120.500 -0.261 0.000 2.215 111 R HA 0.337 4.676 4.340 -0.002 0.000 0.336 111 R C -0.622 175.561 176.300 -0.194 0.000 0.996 111 R CA -0.414 55.629 56.100 -0.096 0.000 0.847 111 R CB 0.540 30.809 30.300 -0.052 0.000 1.127 111 R HN -0.071 nan 8.270 nan 0.000 0.465 112 Y N 0.924 121.233 120.300 0.015 0.000 2.618 112 Y HA 0.807 5.356 4.550 -0.001 0.000 0.326 112 Y C 0.410 176.304 175.900 -0.009 0.000 1.168 112 Y CA -1.031 57.069 58.100 0.001 0.000 1.269 112 Y CB 1.474 39.929 38.460 -0.008 0.000 1.388 112 Y HN 0.596 nan 8.280 nan 0.000 0.528 113 A N 0.172 123.096 122.820 0.172 0.000 2.590 113 A HA 0.627 4.946 4.320 -0.002 0.000 0.294 113 A C -2.047 175.567 177.584 0.051 0.000 1.046 113 A CA -0.809 51.273 52.037 0.074 0.000 0.684 113 A CB 0.633 19.663 19.000 0.050 0.000 1.279 113 A HN 0.627 nan 8.150 nan 0.000 0.415 114 L N 1.367 122.598 121.223 0.014 0.000 2.360 114 L HA 0.418 4.757 4.340 -0.002 0.000 0.271 114 L C -1.479 175.396 176.870 0.009 0.000 1.057 114 L CA -2.091 52.750 54.840 0.002 0.000 0.803 114 L CB 1.363 43.407 42.059 -0.024 0.000 1.207 114 L HN 0.520 nan 8.230 nan 0.000 0.445 115 P HA -0.233 nan 4.420 nan 0.000 0.222 115 P C 0.230 177.535 177.300 0.008 0.000 1.157 115 P CA 1.760 64.865 63.100 0.009 0.000 0.905 115 P CB 0.073 31.776 31.700 0.005 0.000 0.792 116 N N -2.253 116.450 118.700 0.005 0.000 2.238 116 N HA 0.105 4.844 4.740 -0.002 0.000 0.222 116 N C -0.273 175.243 175.510 0.010 0.000 1.133 116 N CA -0.066 52.988 53.050 0.006 0.000 0.854 116 N CB 0.063 38.552 38.487 0.002 0.000 1.041 116 N HN 0.014 nan 8.380 nan 0.000 0.510 117 S N 0.663 116.370 115.700 0.012 0.000 2.576 117 S HA 0.032 4.501 4.470 -0.002 0.000 0.272 117 S C 0.250 174.866 174.600 0.027 0.000 1.352 117 S CA 0.001 58.211 58.200 0.018 0.000 1.021 117 S CB 1.004 64.214 63.200 0.017 0.000 0.887 117 S HN 0.279 nan 8.310 nan 0.000 0.542 118 E N 0.378 120.600 120.200 0.037 0.000 2.293 118 E HA 0.585 4.934 4.350 -0.002 0.000 0.270 118 E C -1.856 174.775 176.600 0.051 0.000 0.879 118 E CA -0.651 55.784 56.400 0.059 0.000 0.756 118 E CB 1.378 31.131 29.700 0.089 0.000 1.208 118 E HN 0.352 nan 8.360 nan 0.000 0.428 119 V N 4.473 124.409 119.914 0.037 0.000 2.638 119 V HA 0.484 4.602 4.120 -0.002 0.000 0.306 119 V C -0.474 175.560 176.094 -0.099 0.000 1.052 119 V CA -0.821 61.465 62.300 -0.023 0.000 0.885 119 V CB 1.771 33.573 31.823 -0.035 0.000 0.999 119 V HN 0.720 nan 8.190 nan 0.000 0.424 120 M N 7.153 126.624 119.600 -0.216 0.000 2.204 120 M HA 0.637 5.116 4.480 -0.002 0.000 0.293 120 M C -1.338 174.710 176.300 -0.420 0.000 0.994 120 M CA -0.504 54.508 55.300 -0.480 0.000 0.925 120 M CB 1.719 33.773 32.600 -0.909 0.000 1.577 120 M HN 0.819 nan 8.290 nan 0.000 0.439 121 I N 2.749 123.106 120.570 -0.356 0.000 2.648 121 I HA 0.782 4.951 4.170 -0.002 0.000 0.304 121 I C -0.728 175.305 176.117 -0.141 0.000 1.009 121 I CA -0.459 60.710 61.300 -0.219 0.000 1.114 121 I CB 2.196 40.126 38.000 -0.117 0.000 1.293 121 I HN 0.958 nan 8.210 nan 0.000 0.449 122 H N 2.191 121.190 119.070 -0.118 0.000 2.954 122 H HA 0.381 4.936 4.556 -0.002 0.000 0.262 122 H C -1.780 173.507 175.328 -0.069 0.000 1.515 122 H CA -1.201 54.787 56.048 -0.099 0.000 1.179 122 H CB 1.009 30.699 29.762 -0.120 0.000 1.888 122 H HN 0.773 nan 8.280 nan 0.000 0.645 123 Q N 0.734 120.465 119.800 -0.113 0.000 2.226 123 Q HA 0.565 4.904 4.340 -0.002 0.000 0.256 123 Q C -2.829 172.983 176.000 -0.314 0.000 0.962 123 Q CA -2.011 53.694 55.803 -0.163 0.000 0.887 123 Q CB 1.996 30.667 28.738 -0.112 0.000 1.282 123 Q HN 0.315 nan 8.270 nan 0.000 0.449 124 P HA 0.007 nan 4.420 nan 0.000 0.267 124 P C -1.216 175.979 177.300 -0.175 0.000 1.201 124 P CA 0.182 63.184 63.100 -0.163 0.000 0.775 124 P CB 0.389 32.022 31.700 -0.111 0.000 0.854 125 L N 1.311 122.450 121.223 -0.140 0.000 2.354 125 L HA 0.848 5.186 4.340 -0.002 0.000 0.269 125 L C 0.841 177.670 176.870 -0.069 0.000 1.005 125 L CA 0.172 54.945 54.840 -0.110 0.000 0.819 125 L CB 2.183 44.178 42.059 -0.107 0.000 1.311 125 L HN 0.604 nan 8.230 nan 0.000 0.423 126 G N 0.029 108.795 108.800 -0.056 0.000 2.588 126 G HA2 0.742 4.700 3.960 -0.002 0.000 0.281 126 G HA3 0.742 4.700 3.960 -0.002 0.000 0.281 126 G C -1.279 173.602 174.900 -0.032 0.000 1.223 126 G CA -0.038 45.037 45.100 -0.041 0.000 0.871 126 G HN 0.905 nan 8.290 nan 0.000 0.492 127 G N -1.902 106.882 108.800 -0.027 0.000 2.489 127 G HA2 0.813 4.772 3.960 -0.002 0.000 0.291 127 G HA3 0.813 4.772 3.960 -0.002 0.000 0.291 127 G C -1.265 173.624 174.900 -0.019 0.000 1.487 127 G CA 0.542 45.629 45.100 -0.022 0.000 0.795 127 G HN 2.000 nan 8.290 nan 0.000 0.513 128 A N -0.195 122.615 122.820 -0.016 0.000 2.572 128 A HA 0.934 5.253 4.320 -0.002 0.000 0.295 128 A C -1.008 176.569 177.584 -0.011 0.000 1.072 128 A CA -0.514 51.515 52.037 -0.014 0.000 0.691 128 A CB 2.418 21.410 19.000 -0.014 0.000 1.291 128 A HN 1.001 nan 8.150 nan 0.000 0.404 129 Q N -0.615 119.179 119.800 -0.010 0.000 2.462 129 Q HA 0.702 5.040 4.340 -0.002 0.000 0.285 129 Q C 0.018 176.013 176.000 -0.007 0.000 1.035 129 Q CA 0.808 56.606 55.803 -0.008 0.000 0.799 129 Q CB 2.163 30.896 28.738 -0.008 0.000 1.452 129 Q HN 2.646 nan 8.270 nan 0.000 0.404 130 G N 0.949 109.745 108.800 -0.007 0.000 2.416 130 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.203 130 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.203 130 G C -1.127 173.769 174.900 -0.006 0.000 1.227 130 G CA -0.480 44.617 45.100 -0.006 0.000 1.041 130 G HN 0.618 nan 8.290 nan 0.000 0.546 131 Q N 0.211 120.008 119.800 -0.005 0.000 2.454 131 Q HA 0.477 4.816 4.340 -0.002 0.000 0.247 131 Q C 1.871 177.868 176.000 -0.006 0.000 1.028 131 Q CA 0.167 55.967 55.803 -0.005 0.000 0.910 131 Q CB 0.982 29.717 28.738 -0.005 0.000 1.276 131 Q HN 1.314 nan 8.270 nan 0.000 0.489 132 A N 1.958 124.775 122.820 -0.005 0.000 1.896 132 A HA -0.269 4.050 4.320 -0.002 0.000 0.220 132 A C 2.088 179.669 177.584 -0.006 0.000 1.206 132 A CA 2.590 54.623 52.037 -0.006 0.000 0.647 132 A CB -1.208 17.789 19.000 -0.005 0.000 0.828 132 A HN 0.874 nan 8.150 nan 0.000 0.455 133 T N -0.304 114.247 114.554 -0.006 0.000 2.699 133 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 133 T C 1.744 176.440 174.700 -0.007 0.000 1.036 133 T CA 1.875 63.971 62.100 -0.006 0.000 1.147 133 T CB -0.320 68.545 68.868 -0.005 0.000 0.862 133 T HN 0.696 nan 8.240 nan 0.000 0.446 134 E N 0.238 120.434 120.200 -0.007 0.000 2.072 134 E HA -0.018 4.330 4.350 -0.002 0.000 0.191 134 E C 2.149 178.743 176.600 -0.009 0.000 0.985 134 E CA 0.812 57.207 56.400 -0.008 0.000 0.801 134 E CB -0.201 29.495 29.700 -0.007 0.000 0.750 134 E HN 0.495 nan 8.360 nan 0.000 0.452 135 I N 1.011 121.576 120.570 -0.009 0.000 2.394 135 I HA -0.222 3.947 4.170 -0.002 0.000 0.251 135 I C 2.514 178.624 176.117 -0.011 0.000 1.136 135 I CA 0.945 62.239 61.300 -0.010 0.000 1.425 135 I CB -0.164 37.830 38.000 -0.010 0.000 1.079 135 I HN 0.121 nan 8.210 nan 0.000 0.425 136 E N 1.362 121.556 120.200 -0.010 0.000 2.110 136 E HA -0.214 4.134 4.350 -0.002 0.000 0.193 136 E C 2.326 178.919 176.600 -0.011 0.000 0.988 136 E CA 1.243 57.637 56.400 -0.010 0.000 0.804 136 E CB 0.043 29.738 29.700 -0.008 0.000 0.745 136 E HN 0.475 nan 8.360 nan 0.000 0.458 137 I N 0.686 121.249 120.570 -0.011 0.000 2.202 137 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 137 I C 2.569 178.678 176.117 -0.014 0.000 1.091 137 I CA 1.048 62.341 61.300 -0.011 0.000 1.368 137 I CB -0.300 37.694 38.000 -0.010 0.000 1.058 137 I HN 0.123 nan 8.210 nan 0.000 0.410 138 A N 0.766 123.577 122.820 -0.015 0.000 1.877 138 A HA -0.198 4.120 4.320 -0.002 0.000 0.216 138 A C 2.563 180.135 177.584 -0.021 0.000 1.186 138 A CA 1.930 53.956 52.037 -0.018 0.000 0.620 138 A CB -1.021 17.968 19.000 -0.018 0.000 0.822 138 A HN 0.428 nan 8.150 nan 0.000 0.443 139 A N 0.020 122.829 122.820 -0.019 0.000 1.903 139 A HA -0.265 4.054 4.320 -0.002 0.000 0.219 139 A C 2.113 179.684 177.584 -0.021 0.000 1.191 139 A CA 2.122 54.147 52.037 -0.021 0.000 0.638 139 A CB -0.561 18.429 19.000 -0.017 0.000 0.823 139 A HN 0.589 nan 8.150 nan 0.000 0.451 140 K N -1.050 119.339 120.400 -0.018 0.000 2.057 140 K HA -0.178 4.140 4.320 -0.002 0.000 0.207 140 K C 2.406 178.994 176.600 -0.020 0.000 1.049 140 K CA 1.504 57.781 56.287 -0.017 0.000 0.931 140 K CB -0.211 32.281 32.500 -0.014 0.000 0.714 140 K HN 0.529 nan 8.250 nan 0.000 0.440 141 R N 1.341 121.828 120.500 -0.021 0.000 2.070 141 R HA -0.087 4.251 4.340 -0.002 0.000 0.233 141 R C 2.309 178.589 176.300 -0.032 0.000 1.137 141 R CA 1.365 57.450 56.100 -0.025 0.000 0.945 141 R CB -0.295 29.991 30.300 -0.024 0.000 0.845 141 R HN 0.198 nan 8.270 nan 0.000 0.430 142 I N 0.716 121.265 120.570 -0.035 0.000 2.493 142 I HA -0.224 3.944 4.170 -0.002 0.000 0.254 142 I C 1.715 177.805 176.117 -0.045 0.000 1.160 142 I CA 0.986 62.259 61.300 -0.044 0.000 1.445 142 I CB 0.141 38.114 38.000 -0.046 0.000 1.086 142 I HN 0.304 nan 8.210 nan 0.000 0.433 143 L N -0.079 121.122 121.223 -0.036 0.000 2.072 143 L HA -0.186 4.152 4.340 -0.002 0.000 0.205 143 L C 2.431 179.282 176.870 -0.032 0.000 1.079 143 L CA 0.949 55.769 54.840 -0.033 0.000 0.752 143 L CB -0.441 41.603 42.059 -0.025 0.000 0.906 143 L HN 0.275 nan 8.230 nan 0.000 0.436 144 L N -0.425 120.780 121.223 -0.030 0.000 2.042 144 L HA -0.260 4.078 4.340 -0.002 0.000 0.210 144 L C 2.525 179.372 176.870 -0.038 0.000 1.076 144 L CA 1.447 56.270 54.840 -0.028 0.000 0.749 144 L CB -0.256 41.789 42.059 -0.024 0.000 0.893 144 L HN 0.305 nan 8.230 nan 0.000 0.432 145 L N -0.880 120.313 121.223 -0.050 0.000 2.056 145 L HA -0.220 4.119 4.340 -0.002 0.000 0.207 145 L C 2.851 179.670 176.870 -0.084 0.000 1.078 145 L CA 0.914 55.712 54.840 -0.071 0.000 0.749 145 L CB -0.514 41.498 42.059 -0.077 0.000 0.901 145 L HN 0.253 nan 8.230 nan 0.000 0.433 146 R N 0.439 120.896 120.500 -0.070 0.000 2.105 146 R HA -0.216 4.122 4.340 -0.002 0.000 0.239 146 R C 1.606 177.876 176.300 -0.051 0.000 1.135 146 R CA 2.214 58.274 56.100 -0.066 0.000 0.967 146 R CB -0.384 29.884 30.300 -0.053 0.000 0.861 146 R HN 0.393 nan 8.270 nan 0.000 0.442 147 D N -0.142 120.235 120.400 -0.039 0.000 2.078 147 D HA -0.156 4.483 4.640 -0.002 0.000 0.193 147 D C 1.897 178.183 176.300 -0.023 0.000 0.990 147 D CA 1.618 55.604 54.000 -0.023 0.000 0.827 147 D CB -0.028 40.762 40.800 -0.017 0.000 0.975 147 D HN 0.161 nan 8.370 nan 0.000 0.451 148 K N 0.230 120.609 120.400 -0.036 0.000 2.074 148 K HA -0.155 4.163 4.320 -0.002 0.000 0.209 148 K C 2.004 178.576 176.600 -0.047 0.000 1.048 148 K CA 0.979 57.246 56.287 -0.034 0.000 0.926 148 K CB -0.147 32.325 32.500 -0.048 0.000 0.713 148 K HN 0.132 nan 8.250 nan 0.000 0.444 149 L N 0.868 122.026 121.223 -0.108 0.000 2.027 149 L HA -0.199 4.139 4.340 -0.002 0.000 0.206 149 L C 2.149 179.032 176.870 0.022 0.000 1.074 149 L CA 1.122 55.863 54.840 -0.164 0.000 0.745 149 L CB -0.612 41.267 42.059 -0.301 0.000 0.898 149 L HN 0.283 nan 8.230 nan 0.000 0.433 150 N N 0.436 119.146 118.700 0.016 0.000 2.149 150 N HA -0.191 4.547 4.740 -0.002 0.000 0.188 150 N C 1.738 177.290 175.510 0.071 0.000 1.019 150 N CA 1.289 54.374 53.050 0.057 0.000 0.857 150 N CB -0.191 38.316 38.487 0.033 0.000 0.997 150 N HN 0.371 nan 8.380 nan 0.000 0.426 151 K N 0.541 120.973 120.400 0.052 0.000 2.026 151 K HA -0.022 4.296 4.320 -0.002 0.000 0.208 151 K C 2.077 178.720 176.600 0.072 0.000 1.048 151 K CA 0.823 57.141 56.287 0.051 0.000 0.929 151 K CB -0.154 32.368 32.500 0.037 0.000 0.713 151 K HN -0.057 nan 8.250 nan 0.000 0.439 152 V N 1.885 121.864 119.914 0.109 0.000 2.407 152 V HA -0.237 3.881 4.120 -0.002 0.000 0.248 152 V C 2.201 178.338 176.094 0.072 0.000 1.055 152 V CA 1.559 63.924 62.300 0.109 0.000 1.049 152 V CB -0.445 31.478 31.823 0.166 0.000 0.662 152 V HN 0.298 nan 8.190 nan 0.000 0.455 153 L N -0.134 121.175 121.223 0.142 0.000 2.083 153 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 153 L C 2.739 179.640 176.870 0.052 0.000 1.083 153 L CA 1.471 56.365 54.840 0.091 0.000 0.752 153 L CB -0.739 41.425 42.059 0.174 0.000 0.899 153 L HN 0.388 nan 8.230 nan 0.000 0.433 154 A N 0.078 122.929 122.820 0.051 0.000 1.865 154 A HA -0.244 4.074 4.320 -0.002 0.000 0.217 154 A C 2.137 179.723 177.584 0.002 0.000 1.191 154 A CA 1.835 53.883 52.037 0.017 0.000 0.623 154 A CB -0.496 18.515 19.000 0.019 0.000 0.826 154 A HN 0.457 nan 8.150 nan 0.000 0.444 155 E N -0.813 119.396 120.200 0.015 0.000 2.077 155 E HA -0.169 4.179 4.350 -0.002 0.000 0.193 155 E C 2.338 178.939 176.600 0.002 0.000 0.989 155 E CA 0.892 57.299 56.400 0.012 0.000 0.800 155 E CB -0.174 29.544 29.700 0.030 0.000 0.746 155 E HN 0.383 nan 8.360 nan 0.000 0.452 156 R N 0.241 120.738 120.500 -0.004 0.000 2.090 156 R HA -0.061 4.277 4.340 -0.002 0.000 0.228 156 R C 2.620 178.907 176.300 -0.022 0.000 1.110 156 R CA 1.776 57.865 56.100 -0.018 0.000 0.973 156 R CB -0.768 29.498 30.300 -0.055 0.000 0.869 156 R HN 0.349 nan 8.270 nan 0.000 0.440 157 T N -3.585 110.958 114.554 -0.019 0.000 2.852 157 T HA 0.139 4.487 4.350 -0.002 0.000 0.256 157 T C 1.585 176.250 174.700 -0.058 0.000 1.038 157 T CA 1.274 63.359 62.100 -0.026 0.000 1.141 157 T CB 0.202 69.062 68.868 -0.013 0.000 0.869 157 T HN 0.369 nan 8.240 nan 0.000 0.439 158 G N 0.441 109.204 108.800 -0.062 0.000 2.255 158 G HA2 -0.138 3.820 3.960 -0.002 0.000 0.196 158 G HA3 -0.138 3.820 3.960 -0.002 0.000 0.196 158 G C 0.047 174.891 174.900 -0.094 0.000 0.998 158 G CA -0.229 44.831 45.100 -0.067 0.000 0.656 158 G HN 0.615 nan 8.290 nan 0.000 0.490 159 Q N 1.346 121.062 119.800 -0.140 0.000 2.417 159 Q HA 0.377 4.716 4.340 -0.002 0.000 0.241 159 Q C -2.229 173.720 176.000 -0.086 0.000 1.008 159 Q CA -0.946 54.757 55.803 -0.168 0.000 0.901 159 Q CB 0.747 29.312 28.738 -0.287 0.000 1.259 159 Q HN 0.372 nan 8.270 nan 0.000 0.489 160 P HA 0.032 nan 4.420 nan 0.000 0.282 160 P C 0.698 177.989 177.300 -0.015 0.000 1.249 160 P CA -0.417 62.663 63.100 -0.034 0.000 0.806 160 P CB 0.854 32.537 31.700 -0.029 0.000 0.984 161 L N 2.898 124.120 121.223 -0.002 0.000 2.064 161 L HA -0.255 4.084 4.340 -0.002 0.000 0.216 161 L C 2.267 179.147 176.870 0.016 0.000 1.077 161 L CA 2.213 57.060 54.840 0.012 0.000 0.766 161 L CB -1.373 40.693 42.059 0.012 0.000 0.890 161 L HN 0.376 nan 8.230 nan 0.000 0.435 162 E N -0.976 119.230 120.200 0.010 0.000 2.097 162 E HA -0.200 4.148 4.350 -0.002 0.000 0.196 162 E C 2.103 178.717 176.600 0.023 0.000 1.000 162 E CA 1.824 58.232 56.400 0.013 0.000 0.804 162 E CB -0.302 29.402 29.700 0.007 0.000 0.740 162 E HN 0.424 nan 8.360 nan 0.000 0.454 163 V N 0.670 120.596 119.914 0.020 0.000 2.358 163 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 163 V C 2.178 178.323 176.094 0.085 0.000 1.047 163 V CA 1.348 63.671 62.300 0.039 0.000 1.035 163 V CB -0.407 31.416 31.823 -0.000 0.000 0.658 163 V HN 0.337 nan 8.190 nan 0.000 0.452 164 I N -0.075 120.542 120.570 0.079 0.000 2.394 164 I HA -0.194 3.975 4.170 -0.002 0.000 0.251 164 I C 2.458 178.624 176.117 0.082 0.000 1.136 164 I CA 1.495 62.865 61.300 0.118 0.000 1.425 164 I CB -1.052 37.008 38.000 0.099 0.000 1.079 164 I HN 0.454 nan 8.210 nan 0.000 0.425 165 E N 0.769 121.000 120.200 0.053 0.000 2.051 165 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 165 E C 2.394 179.015 176.600 0.034 0.000 0.991 165 E CA 1.120 57.541 56.400 0.035 0.000 0.799 165 E CB 0.009 29.723 29.700 0.023 0.000 0.748 165 E HN 0.296 nan 8.360 nan 0.000 0.449 166 R N 0.483 121.007 120.500 0.041 0.000 2.090 166 R HA -0.116 4.223 4.340 -0.002 0.000 0.228 166 R C 1.130 177.457 176.300 0.045 0.000 1.110 166 R CA 1.696 57.819 56.100 0.038 0.000 0.973 166 R CB 0.114 30.438 30.300 0.039 0.000 0.869 166 R HN 0.064 nan 8.270 nan 0.000 0.440 167 D N -0.284 120.156 120.400 0.067 0.000 2.348 167 D HA -0.070 4.568 4.640 -0.002 0.000 0.216 167 D C 0.895 177.212 176.300 0.028 0.000 0.970 167 D CA 1.383 55.419 54.000 0.060 0.000 0.889 167 D CB 0.399 41.270 40.800 0.118 0.000 0.912 167 D HN 0.426 nan 8.370 nan 0.000 0.524 168 T N -3.121 111.454 114.554 0.034 0.000 3.228 168 T HA 0.103 4.451 4.350 -0.002 0.000 0.278 168 T C 1.007 175.718 174.700 0.018 0.000 1.014 168 T CA -0.441 61.676 62.100 0.029 0.000 0.904 168 T CB 0.472 69.363 68.868 0.039 0.000 1.110 168 T HN -0.218 nan 8.240 nan 0.000 0.541 169 D N 1.279 121.687 120.400 0.014 0.000 2.219 169 D HA 0.038 4.677 4.640 -0.002 0.000 0.205 169 D C 0.787 177.088 176.300 0.002 0.000 0.970 169 D CA 0.881 54.883 54.000 0.004 0.000 0.851 169 D CB 0.378 41.183 40.800 0.009 0.000 0.943 169 D HN 0.184 nan 8.370 nan 0.000 0.488 170 R N -0.166 120.345 120.500 0.018 0.000 2.817 170 R HA 0.322 4.660 4.340 -0.002 0.000 0.268 170 R C -1.483 174.846 176.300 0.048 0.000 1.027 170 R CA -0.807 55.312 56.100 0.032 0.000 0.928 170 R CB 0.914 31.237 30.300 0.038 0.000 1.228 170 R HN -0.129 nan 8.270 nan 0.000 0.469 171 D N 0.923 121.366 120.400 0.071 0.000 2.533 171 D HA -0.036 4.603 4.640 -0.002 0.000 0.236 171 D C -0.385 175.871 176.300 -0.073 0.000 1.137 171 D CA 0.901 54.891 54.000 -0.017 0.000 0.867 171 D CB 0.287 41.123 40.800 0.060 0.000 1.170 171 D HN 0.363 nan 8.370 nan 0.000 0.474 172 N N 2.710 121.260 118.700 -0.249 0.000 2.617 172 N HA 0.178 4.917 4.740 -0.002 0.000 0.263 172 N C -1.190 174.150 175.510 -0.284 0.000 1.074 172 N CA -0.540 52.411 53.050 -0.165 0.000 0.841 172 N CB 0.422 38.830 38.487 -0.132 0.000 1.221 172 N HN 0.059 nan 8.380 nan 0.000 0.529 173 F N 2.296 122.206 119.950 -0.066 0.000 2.410 173 F HA 0.402 4.927 4.527 -0.003 0.000 0.348 173 F C 0.522 176.277 175.800 -0.076 0.000 1.106 173 F CA -0.200 57.758 58.000 -0.070 0.000 1.163 173 F CB 1.174 40.145 39.000 -0.048 0.000 1.129 173 F HN 0.126 nan 8.300 nan 0.000 0.516 174 K N 1.673 122.111 120.400 0.064 0.000 2.468 174 K HA 0.436 4.755 4.320 -0.002 0.000 0.252 174 K C -0.608 176.008 176.600 0.028 0.000 0.932 174 K CA -0.911 55.381 56.287 0.009 0.000 0.794 174 K CB 2.173 34.620 32.500 -0.089 0.000 1.241 174 K HN 0.674 nan 8.250 nan 0.000 0.428 175 S N 0.686 116.402 115.700 0.027 0.000 2.634 175 S HA 0.276 4.744 4.470 -0.002 0.000 0.261 175 S C 1.361 175.972 174.600 0.019 0.000 1.271 175 S CA -0.100 58.115 58.200 0.026 0.000 0.985 175 S CB 1.218 64.431 63.200 0.021 0.000 0.968 175 S HN 0.702 nan 8.310 nan 0.000 0.568 176 A N 0.631 123.464 122.820 0.020 0.000 1.908 176 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 176 A C 2.195 179.792 177.584 0.022 0.000 1.181 176 A CA 1.594 53.644 52.037 0.021 0.000 0.627 176 A CB -0.990 18.022 19.000 0.021 0.000 0.818 176 A HN 0.887 nan 8.150 nan 0.000 0.445 177 E N -0.239 119.974 120.200 0.021 0.000 2.072 177 E HA -0.181 4.167 4.350 -0.002 0.000 0.191 177 E C 1.943 178.562 176.600 0.031 0.000 0.985 177 E CA 1.285 57.699 56.400 0.024 0.000 0.801 177 E CB -0.298 29.415 29.700 0.021 0.000 0.750 177 E HN 0.769 nan 8.360 nan 0.000 0.452 178 E N 0.729 120.946 120.200 0.029 0.000 2.106 178 E HA -0.124 4.224 4.350 -0.002 0.000 0.192 178 E C 2.021 178.650 176.600 0.048 0.000 0.984 178 E CA 0.861 57.282 56.400 0.035 0.000 0.806 178 E CB -0.046 29.661 29.700 0.013 0.000 0.750 178 E HN 0.169 nan 8.360 nan 0.000 0.458 179 A N 1.076 123.913 122.820 0.029 0.000 1.968 179 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 179 A C 2.107 179.736 177.584 0.075 0.000 1.169 179 A CA 0.751 52.812 52.037 0.039 0.000 0.638 179 A CB -0.320 18.688 19.000 0.014 0.000 0.812 179 A HN 0.216 nan 8.150 nan 0.000 0.446 180 L N 0.205 121.458 121.223 0.051 0.000 2.056 180 L HA -0.061 4.277 4.340 -0.002 0.000 0.207 180 L C 1.934 178.834 176.870 0.050 0.000 1.078 180 L CA 2.271 57.133 54.840 0.036 0.000 0.749 180 L CB -0.734 41.336 42.059 0.018 0.000 0.901 180 L HN 0.492 nan 8.230 nan 0.000 0.433 181 E N -1.881 118.359 120.200 0.067 0.000 2.274 181 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 181 E C 1.529 178.195 176.600 0.110 0.000 0.996 181 E CA 0.953 57.395 56.400 0.070 0.000 0.840 181 E CB -0.120 29.621 29.700 0.067 0.000 0.772 181 E HN 0.599 nan 8.360 nan 0.000 0.491 182 Y N 0.088 120.386 120.300 -0.004 0.000 2.511 182 Y HA 0.128 4.676 4.550 -0.002 0.000 0.279 182 Y C 1.294 177.188 175.900 -0.009 0.000 1.157 182 Y CA 0.840 58.938 58.100 -0.004 0.000 1.300 182 Y CB 0.788 39.247 38.460 -0.001 0.000 1.052 182 Y HN 0.076 nan 8.280 nan 0.000 0.529 183 G N 0.169 109.036 108.800 0.112 0.000 2.132 183 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.234 183 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.234 183 G C 0.706 175.643 174.900 0.061 0.000 0.989 183 G CA 0.452 45.577 45.100 0.041 0.000 0.676 183 G HN 0.426 nan 8.290 nan 0.000 0.522 184 L N -0.192 121.092 121.223 0.102 0.000 2.270 184 L HA 0.401 4.739 4.340 -0.002 0.000 0.210 184 L C 1.745 178.626 176.870 0.018 0.000 1.104 184 L CA 1.280 56.159 54.840 0.065 0.000 0.804 184 L CB -0.156 41.946 42.059 0.072 0.000 0.937 184 L HN 0.639 nan 8.230 nan 0.000 0.450 185 I N -5.975 114.601 120.570 0.010 0.000 3.239 185 I HA 0.400 4.569 4.170 -0.002 0.000 0.314 185 I C -0.278 175.808 176.117 -0.052 0.000 1.126 185 I CA -0.808 60.479 61.300 -0.022 0.000 0.973 185 I CB 1.790 39.786 38.000 -0.008 0.000 1.252 185 I HN -0.241 nan 8.210 nan 0.000 0.463 186 D N 0.412 120.742 120.400 -0.115 0.000 2.525 186 D HA 0.152 4.791 4.640 -0.002 0.000 0.248 186 D C 0.081 176.299 176.300 -0.138 0.000 1.000 186 D CA 0.892 54.809 54.000 -0.139 0.000 0.923 186 D CB 0.870 41.547 40.800 -0.205 0.000 1.101 186 D HN 0.458 nan 8.370 nan 0.000 0.493 187 K N 0.396 120.684 120.400 -0.187 0.000 2.508 187 K HA 0.471 4.789 4.320 -0.002 0.000 0.260 187 K C -1.530 175.068 176.600 -0.004 0.000 0.949 187 K CA -0.566 55.660 56.287 -0.101 0.000 0.834 187 K CB 2.341 34.764 32.500 -0.129 0.000 1.365 187 K HN -0.199 nan 8.250 nan 0.000 0.437 188 I N 4.176 124.770 120.570 0.041 0.000 2.359 188 I HA 0.254 4.423 4.170 -0.002 0.000 0.294 188 I C -0.270 175.906 176.117 0.097 0.000 0.987 188 I CA -0.948 60.394 61.300 0.068 0.000 1.225 188 I CB 1.325 39.347 38.000 0.038 0.000 1.366 188 I HN 0.410 nan 8.210 nan 0.000 0.466 189 L N 6.403 127.692 121.223 0.109 0.000 2.278 189 L HA 0.224 4.562 4.340 -0.002 0.000 0.287 189 L C 1.149 178.037 176.870 0.031 0.000 1.072 189 L CA -0.102 54.785 54.840 0.078 0.000 0.819 189 L CB 1.109 43.186 42.059 0.030 0.000 1.176 189 L HN 0.791 nan 8.230 nan 0.000 0.435 190 T N -1.354 113.217 114.554 0.028 0.000 3.538 190 T HA 0.228 4.576 4.350 -0.002 0.000 0.204 190 T C 0.464 175.166 174.700 0.004 0.000 0.870 190 T CA 0.565 62.674 62.100 0.014 0.000 1.727 190 T CB 0.338 69.217 68.868 0.017 0.000 1.685 190 T HN 0.674 nan 8.240 nan 0.000 0.454 191 H N 0.000 119.073 119.070 0.006 0.000 2.539 191 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 191 H CA 0.000 56.048 56.048 0.000 0.000 1.023 191 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496