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 3ddv_1_C DATA FIRST_RESID 2 DATA SEQUENCE QNRVPSSRTV SYFVAKPSSS EMEKLQLGPE DSILRMERIR FADDIPICFE DATA SEQUENCE VASIPYSLVX XXXXXXXXXX XXXXXXXXXX XXXGHSNQTI SAVQASEQIA DATA SEQUENCE EYLEIKRGDA ILRVRQVSYF ENGLPFEYVR TQYAGSRFEF YLEK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.014 176.000 0.024 0.000 1.003 2 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 2 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 3 N N 0.720 119.436 118.700 0.028 0.000 2.753 3 N HA -0.146 4.595 4.740 0.000 0.000 0.251 3 N C -0.614 174.914 175.510 0.031 0.000 1.097 3 N CA 1.374 54.440 53.050 0.027 0.000 0.786 3 N CB -0.972 37.527 38.487 0.019 0.000 1.137 3 N HN 0.474 nan 8.380 nan 0.000 0.566 4 R N 0.060 120.584 120.500 0.040 0.000 2.528 4 R HA 0.470 4.810 4.340 0.000 0.000 0.271 4 R C 0.279 176.609 176.300 0.049 0.000 1.056 4 R CA -0.533 55.594 56.100 0.045 0.000 1.117 4 R CB 1.408 31.742 30.300 0.057 0.000 1.085 4 R HN 0.030 nan 8.270 nan 0.000 0.530 5 V N 4.689 124.631 119.914 0.046 0.000 2.408 5 V HA 0.330 4.450 4.120 0.000 0.000 0.267 5 V C -2.114 174.018 176.094 0.063 0.000 1.047 5 V CA -1.948 60.379 62.300 0.045 0.000 0.937 5 V CB 1.055 32.896 31.823 0.031 0.000 0.999 5 V HN 0.672 nan 8.190 nan 0.000 0.472 6 P HA 0.488 nan 4.420 nan 0.000 0.281 6 P C -0.971 176.384 177.300 0.093 0.000 1.249 6 P CA -0.155 62.999 63.100 0.091 0.000 0.810 6 P CB 1.721 33.465 31.700 0.073 0.000 1.008 7 S N 0.256 116.045 115.700 0.148 0.000 2.643 7 S HA 0.804 5.274 4.470 0.000 0.000 0.270 7 S C -0.977 173.781 174.600 0.264 0.000 1.166 7 S CA -0.620 57.671 58.200 0.152 0.000 0.815 7 S CB 1.147 64.402 63.200 0.092 0.000 1.139 7 S HN 0.666 nan 8.310 nan 0.000 0.472 8 S N 0.090 115.926 115.700 0.226 0.000 2.570 8 S HA 0.748 5.218 4.470 0.000 0.000 0.270 8 S C -1.291 173.440 174.600 0.218 0.000 1.149 8 S CA -1.009 57.333 58.200 0.237 0.000 0.837 8 S CB 1.820 65.061 63.200 0.069 0.000 1.124 8 S HN 0.998 nan 8.310 nan 0.000 0.465 9 R N 0.902 121.544 120.500 0.237 0.000 2.439 9 R HA 0.480 4.820 4.340 0.000 0.000 0.310 9 R C -1.060 175.263 176.300 0.039 0.000 0.955 9 R CA -0.304 55.877 56.100 0.135 0.000 0.853 9 R CB 1.419 31.825 30.300 0.178 0.000 1.171 9 R HN 0.807 nan 8.270 nan 0.000 0.449 10 T N 3.435 118.008 114.554 0.030 0.000 2.799 10 T HA 0.034 4.384 4.350 0.000 0.000 0.296 10 T C 1.117 175.833 174.700 0.026 0.000 0.947 10 T CA -0.235 61.871 62.100 0.012 0.000 1.141 10 T CB 1.417 70.327 68.868 0.071 0.000 0.891 10 T HN 0.361 nan 8.240 nan 0.000 0.533 11 V N 2.963 122.876 119.914 -0.001 0.000 2.685 11 V HA 0.115 4.236 4.120 0.000 0.000 0.244 11 V C 0.882 177.038 176.094 0.104 0.000 1.054 11 V CA 0.925 63.232 62.300 0.011 0.000 1.076 11 V CB 0.342 32.107 31.823 -0.096 0.000 0.725 11 V HN 0.993 nan 8.190 nan 0.000 0.467 12 S N -1.696 114.090 115.700 0.144 0.000 2.556 12 S HA 0.653 5.123 4.470 0.000 0.000 0.271 12 S C -1.374 173.377 174.600 0.252 0.000 1.135 12 S CA -0.508 57.852 58.200 0.267 0.000 0.858 12 S CB 2.119 65.563 63.200 0.407 0.000 1.114 12 S HN 0.179 nan 8.310 nan 0.000 0.468 13 Y N 1.972 122.415 120.300 0.238 0.000 2.307 13 Y HA 0.571 5.122 4.550 0.000 0.000 0.323 13 Y C -1.684 174.350 175.900 0.223 0.000 1.100 13 Y CA -1.092 57.063 58.100 0.092 0.000 1.140 13 Y CB 0.899 39.390 38.460 0.051 0.000 1.159 13 Y HN 0.896 nan 8.280 nan 0.000 0.436 14 F N 2.660 122.776 119.950 0.277 0.000 2.713 14 F HA 0.764 5.291 4.527 0.000 0.000 0.311 14 F C -2.125 173.729 175.800 0.091 0.000 1.141 14 F CA -1.608 56.478 58.000 0.143 0.000 0.939 14 F CB 0.376 39.416 39.000 0.067 0.000 1.325 14 F HN -0.014 nan 8.300 nan 0.000 0.453 15 V N 1.832 121.826 119.914 0.133 0.000 2.509 15 V HA 0.894 5.015 4.120 0.000 0.000 0.284 15 V C 0.154 176.295 176.094 0.079 0.000 1.047 15 V CA 0.179 62.432 62.300 -0.078 0.000 0.952 15 V CB 0.533 32.127 31.823 -0.381 0.000 0.988 15 V HN 1.290 nan 8.190 nan 0.000 0.469 16 A N 4.707 127.541 122.820 0.024 0.000 2.581 16 A HA 0.770 5.091 4.320 0.000 0.000 0.290 16 A C -1.242 176.371 177.584 0.049 0.000 1.119 16 A CA -0.934 51.175 52.037 0.120 0.000 0.670 16 A CB 1.595 20.805 19.000 0.349 0.000 1.280 16 A HN 0.534 nan 8.150 nan 0.000 0.425 17 K N 1.456 121.895 120.400 0.065 0.000 2.143 17 K HA 0.509 4.829 4.320 0.000 0.000 0.272 17 K C -2.515 174.121 176.600 0.060 0.000 1.001 17 K CA -1.741 54.574 56.287 0.047 0.000 0.915 17 K CB 1.062 33.586 32.500 0.040 0.000 1.047 17 K HN 0.588 nan 8.250 nan 0.000 0.458 18 P HA 0.025 nan 4.420 nan 0.000 0.274 18 P C -0.067 177.268 177.300 0.059 0.000 1.237 18 P CA -0.292 62.841 63.100 0.055 0.000 0.793 18 P CB 0.651 32.379 31.700 0.046 0.000 0.977 19 S N 0.288 116.030 115.700 0.070 0.000 2.634 19 S HA 0.121 4.591 4.470 0.000 0.000 0.261 19 S C 1.443 176.075 174.600 0.053 0.000 1.271 19 S CA -0.170 58.070 58.200 0.066 0.000 0.985 19 S CB -0.157 63.092 63.200 0.082 0.000 0.968 19 S HN 0.406 nan 8.310 nan 0.000 0.568 20 S N 0.859 116.586 115.700 0.044 0.000 2.368 20 S HA -0.112 4.359 4.470 0.000 0.000 0.225 20 S C 2.125 176.737 174.600 0.021 0.000 1.030 20 S CA 1.338 59.555 58.200 0.028 0.000 0.999 20 S CB -0.822 62.393 63.200 0.025 0.000 0.844 20 S HN 0.783 nan 8.310 nan 0.000 0.459 21 S N 1.295 117.023 115.700 0.046 0.000 2.356 21 S HA -0.161 4.309 4.470 0.000 0.000 0.223 21 S C 1.844 176.437 174.600 -0.012 0.000 1.032 21 S CA 1.296 59.521 58.200 0.042 0.000 1.005 21 S CB -0.368 62.921 63.200 0.149 0.000 0.867 21 S HN 0.557 nan 8.310 nan 0.000 0.449 22 E N 0.458 120.714 120.200 0.094 0.000 2.058 22 E HA -0.190 4.160 4.350 0.000 0.000 0.194 22 E C 2.230 178.816 176.600 -0.023 0.000 0.997 22 E CA 1.601 58.047 56.400 0.076 0.000 0.801 22 E CB -0.275 29.502 29.700 0.129 0.000 0.746 22 E HN 0.554 nan 8.360 nan 0.000 0.450 23 M N 0.614 120.212 119.600 -0.004 0.000 2.073 23 M HA -0.247 4.233 4.480 0.000 0.000 0.258 23 M C 2.469 178.744 176.300 -0.041 0.000 1.070 23 M CA 1.602 56.896 55.300 -0.011 0.000 1.103 23 M CB -0.291 32.311 32.600 0.004 0.000 1.321 23 M HN 0.112 nan 8.290 nan 0.000 0.405 24 E N 0.429 120.593 120.200 -0.061 0.000 2.038 24 E HA -0.227 4.123 4.350 0.000 0.000 0.195 24 E C 1.849 178.367 176.600 -0.136 0.000 1.000 24 E CA 1.324 57.676 56.400 -0.081 0.000 0.803 24 E CB 0.151 29.804 29.700 -0.079 0.000 0.750 24 E HN 0.378 nan 8.360 nan 0.000 0.448 25 K N -0.076 120.160 120.400 -0.274 0.000 2.243 25 K HA 0.009 4.330 4.320 0.000 0.000 0.201 25 K C 2.022 178.459 176.600 -0.272 0.000 1.051 25 K CA 0.422 56.472 56.287 -0.394 0.000 0.970 25 K CB 0.142 32.057 32.500 -0.975 0.000 0.755 25 K HN 0.277 nan 8.250 nan 0.000 0.465 26 L N 1.106 122.211 121.223 -0.196 0.000 2.611 26 L HA 0.069 4.409 4.340 0.000 0.000 0.229 26 L C -0.267 176.589 176.870 -0.024 0.000 1.137 26 L CA 0.083 54.861 54.840 -0.103 0.000 0.901 26 L CB -0.275 41.752 42.059 -0.053 0.000 1.098 26 L HN 0.216 nan 8.230 nan 0.000 0.456 27 Q N 0.892 120.681 119.800 -0.018 0.000 2.447 27 Q HA -0.183 4.157 4.340 0.000 0.000 0.348 27 Q C -0.898 175.119 176.000 0.027 0.000 1.421 27 Q CA 0.520 56.333 55.803 0.017 0.000 0.978 27 Q CB -1.264 27.505 28.738 0.051 0.000 1.191 27 Q HN 0.453 nan 8.270 nan 0.000 0.371 28 L N -1.210 120.024 121.223 0.018 0.000 2.283 28 L HA 0.863 5.203 4.340 0.000 0.000 0.259 28 L C 0.847 177.732 176.870 0.025 0.000 1.027 28 L CA -1.003 53.854 54.840 0.029 0.000 0.828 28 L CB 1.709 43.788 42.059 0.032 0.000 1.380 28 L HN 0.205 nan 8.230 nan 0.000 0.425 29 G N -0.574 108.244 108.800 0.030 0.000 2.488 29 G HA2 0.482 4.442 3.960 0.000 0.000 0.318 29 G HA3 0.482 4.442 3.960 0.000 0.000 0.318 29 G C -2.218 172.700 174.900 0.029 0.000 1.188 29 G CA -1.169 43.947 45.100 0.027 0.000 0.944 29 G HN 0.388 nan 8.290 nan 0.000 0.495 30 P HA -0.086 nan 4.420 nan 0.000 0.220 30 P C 1.516 178.834 177.300 0.029 0.000 1.148 30 P CA 1.084 64.201 63.100 0.027 0.000 0.803 30 P CB 0.324 32.038 31.700 0.023 0.000 0.782 31 E N -0.475 119.743 120.200 0.030 0.000 2.385 31 E HA -0.056 4.294 4.350 0.000 0.000 0.194 31 E C -0.222 176.401 176.600 0.038 0.000 1.013 31 E CA 0.526 56.945 56.400 0.031 0.000 0.866 31 E CB -0.911 28.806 29.700 0.029 0.000 0.832 31 E HN 0.159 nan 8.360 nan 0.000 0.500 32 D N 2.419 122.845 120.400 0.043 0.000 2.363 32 D HA 0.097 4.737 4.640 0.000 0.000 0.263 32 D C -0.443 175.893 176.300 0.059 0.000 1.258 32 D CA 0.208 54.242 54.000 0.057 0.000 0.907 32 D CB 0.820 41.656 40.800 0.059 0.000 1.107 32 D HN -0.052 nan 8.370 nan 0.000 0.495 33 S N 1.403 117.142 115.700 0.064 0.000 2.568 33 S HA 0.275 4.745 4.470 0.000 0.000 0.282 33 S C 0.473 175.123 174.600 0.085 0.000 1.338 33 S CA -0.425 57.798 58.200 0.039 0.000 1.045 33 S CB 0.294 63.475 63.200 -0.032 0.000 0.873 33 S HN 0.390 nan 8.310 nan 0.000 0.516 34 I N 0.480 121.073 120.570 0.037 0.000 2.689 34 I HA 0.703 4.873 4.170 0.000 0.000 0.299 34 I C -0.993 175.127 176.117 0.005 0.000 1.059 34 I CA -1.167 60.165 61.300 0.053 0.000 1.055 34 I CB 1.139 39.150 38.000 0.017 0.000 1.243 34 I HN 0.355 nan 8.210 nan 0.000 0.425 35 L N 4.812 126.082 121.223 0.078 0.000 2.295 35 L HA 0.679 5.020 4.340 0.000 0.000 0.285 35 L C -0.376 176.419 176.870 -0.124 0.000 1.035 35 L CA -0.226 54.646 54.840 0.053 0.000 0.806 35 L CB 0.920 43.145 42.059 0.277 0.000 1.214 35 L HN 0.920 nan 8.230 nan 0.000 0.426 36 R N 5.120 125.418 120.500 -0.336 0.000 2.532 36 R HA 0.701 5.041 4.340 0.000 0.000 0.297 36 R C -1.650 174.248 176.300 -0.670 0.000 0.984 36 R CA -0.519 55.267 56.100 -0.523 0.000 0.884 36 R CB 1.262 31.149 30.300 -0.689 0.000 1.182 36 R HN 0.741 nan 8.270 nan 0.000 0.442 37 M N 2.773 122.000 119.600 -0.622 0.000 2.383 37 M HA 0.406 4.886 4.480 0.000 0.000 0.325 37 M C -0.929 175.106 176.300 -0.442 0.000 1.092 37 M CA -0.242 54.648 55.300 -0.682 0.000 0.961 37 M CB 2.433 34.569 32.600 -0.773 0.000 1.672 37 M HN 0.478 nan 8.290 nan 0.000 0.438 38 E N 2.340 122.346 120.200 -0.323 0.000 2.272 38 E HA 0.680 5.031 4.350 0.000 0.000 0.269 38 E C -1.160 175.263 176.600 -0.295 0.000 0.877 38 E CA -0.913 55.289 56.400 -0.329 0.000 0.755 38 E CB 3.190 32.874 29.700 -0.026 0.000 1.192 38 E HN 0.483 nan 8.360 nan 0.000 0.422 39 R N 3.034 123.255 120.500 -0.464 0.000 2.535 39 R HA 0.401 4.741 4.340 0.000 0.000 0.274 39 R C -1.473 174.621 176.300 -0.342 0.000 1.090 39 R CA -0.474 55.445 56.100 -0.302 0.000 0.930 39 R CB 1.282 31.417 30.300 -0.276 0.000 1.223 39 R HN 0.534 nan 8.270 nan 0.000 0.441 40 I N 4.159 124.600 120.570 -0.214 0.000 2.385 40 I HA 0.437 4.607 4.170 0.000 0.000 0.294 40 I C 0.102 175.960 176.117 -0.433 0.000 0.988 40 I CA -0.764 60.349 61.300 -0.313 0.000 1.265 40 I CB 1.572 39.350 38.000 -0.369 0.000 1.388 40 I HN 0.396 nan 8.210 nan 0.000 0.480 41 R N 5.881 126.083 120.500 -0.496 0.000 2.387 41 R HA 0.608 4.948 4.340 0.000 0.000 0.314 41 R C -1.409 174.606 176.300 -0.475 0.000 0.958 41 R CA -0.598 55.293 56.100 -0.349 0.000 0.846 41 R CB 1.569 31.748 30.300 -0.202 0.000 1.147 41 R HN 0.351 nan 8.270 nan 0.000 0.447 42 F N 0.578 120.529 119.950 0.002 0.000 2.507 42 F HA 0.613 5.140 4.527 0.000 0.000 0.327 42 F C 0.341 176.163 175.800 0.036 0.000 1.068 42 F CA -1.088 56.928 58.000 0.027 0.000 0.965 42 F CB 1.840 40.854 39.000 0.024 0.000 1.192 42 F HN 0.462 nan 8.300 nan 0.000 0.476 43 A N 1.449 124.421 122.820 0.254 0.000 2.323 43 A HA 0.479 4.799 4.320 0.000 0.000 0.305 43 A C -0.464 177.215 177.584 0.159 0.000 1.275 43 A CA -0.529 51.611 52.037 0.171 0.000 0.804 43 A CB 0.042 19.129 19.000 0.145 0.000 1.152 43 A HN 0.870 nan 8.150 nan 0.000 0.487 44 D N 2.521 122.994 120.400 0.122 0.000 2.697 44 D HA -0.160 4.480 4.640 0.000 0.000 0.238 44 D C -0.148 176.198 176.300 0.077 0.000 1.152 44 D CA 1.846 55.892 54.000 0.077 0.000 0.666 44 D CB -0.561 40.275 40.800 0.061 0.000 1.037 44 D HN 0.824 nan 8.370 nan 0.000 0.423 45 D N -2.177 118.268 120.400 0.076 0.000 2.978 45 D HA -0.243 4.397 4.640 0.000 0.000 0.205 45 D C 0.666 177.081 176.300 0.191 0.000 1.093 45 D CA 1.015 55.018 54.000 0.005 0.000 1.006 45 D CB -1.218 39.551 40.800 -0.053 0.000 1.116 45 D HN 0.517 nan 8.370 nan 0.000 0.419 46 I N 1.977 122.692 120.570 0.242 0.000 2.371 46 I HA 0.207 4.377 4.170 0.000 0.000 0.290 46 I C -2.071 174.263 176.117 0.362 0.000 1.028 46 I CA -1.674 59.781 61.300 0.258 0.000 1.345 46 I CB 0.864 38.967 38.000 0.171 0.000 1.407 46 I HN -0.312 nan 8.210 nan 0.000 0.501 47 P HA 0.125 nan 4.420 nan 0.000 0.271 47 P C 0.141 177.446 177.300 0.008 0.000 1.216 47 P CA -0.000 63.085 63.100 -0.024 0.000 0.776 47 P CB 1.043 32.736 31.700 -0.011 0.000 0.881 48 I N 0.893 121.391 120.570 -0.119 0.000 3.812 48 I HA 0.119 4.289 4.170 0.000 0.000 0.292 48 I C 0.860 176.793 176.117 -0.306 0.000 1.206 48 I CA 0.742 62.020 61.300 -0.036 0.000 1.370 48 I CB -0.179 37.836 38.000 0.025 0.000 1.328 48 I HN 0.449 nan 8.210 nan 0.000 0.453 49 C N -1.405 117.668 119.300 -0.379 0.000 3.288 49 C HA 0.657 5.117 4.460 0.000 0.000 0.318 49 C C -0.858 173.962 174.990 -0.284 0.000 1.356 49 C CA -1.132 57.583 59.018 -0.505 0.000 1.359 49 C CB 1.499 28.724 27.740 -0.858 0.000 1.688 49 C HN 0.196 nan 8.230 nan 0.000 0.467 50 F N 1.820 121.559 119.950 -0.352 0.000 2.427 50 F HA 0.681 5.209 4.527 0.000 0.000 0.346 50 F C 0.012 175.662 175.800 -0.251 0.000 1.120 50 F CA -0.217 57.638 58.000 -0.241 0.000 1.033 50 F CB 1.011 39.951 39.000 -0.099 0.000 1.126 50 F HN 0.922 nan 8.300 nan 0.000 0.462 51 E N 5.814 125.478 120.200 -0.892 0.000 2.218 51 E HA 0.547 4.897 4.350 0.000 0.000 0.263 51 E C -2.017 174.113 176.600 -0.782 0.000 0.879 51 E CA -0.727 55.270 56.400 -0.671 0.000 0.762 51 E CB 1.717 31.140 29.700 -0.462 0.000 1.166 51 E HN 0.496 nan 8.360 nan 0.000 0.415 52 V N 3.192 122.749 119.914 -0.594 0.000 2.384 52 V HA 0.680 4.800 4.120 0.000 0.000 0.287 52 V C -0.230 175.611 176.094 -0.422 0.000 1.020 52 V CA -0.601 61.409 62.300 -0.484 0.000 0.850 52 V CB 1.153 32.778 31.823 -0.330 0.000 0.987 52 V HN 0.759 nan 8.190 nan 0.000 0.436 53 A N 3.724 126.312 122.820 -0.387 0.000 2.318 53 A HA 0.831 5.152 4.320 0.000 0.000 0.317 53 A C -0.158 177.248 177.584 -0.296 0.000 1.159 53 A CA -0.421 51.415 52.037 -0.336 0.000 0.799 53 A CB 1.344 20.165 19.000 -0.297 0.000 1.194 53 A HN 0.666 nan 8.150 nan 0.000 0.479 54 S N 1.461 117.023 115.700 -0.230 0.000 2.473 54 S HA 0.691 5.161 4.470 0.000 0.000 0.307 54 S C -0.654 173.898 174.600 -0.079 0.000 1.094 54 S CA -0.219 57.896 58.200 -0.142 0.000 1.070 54 S CB 0.796 63.950 63.200 -0.077 0.000 1.019 54 S HN 0.546 nan 8.310 nan 0.000 0.480 55 I N 4.096 124.643 120.570 -0.039 0.000 2.603 55 I HA 0.442 4.612 4.170 0.000 0.000 0.300 55 I C -2.489 173.673 176.117 0.075 0.000 1.017 55 I CA -2.415 58.901 61.300 0.026 0.000 1.098 55 I CB 1.841 39.880 38.000 0.066 0.000 1.279 55 I HN 0.340 nan 8.210 nan 0.000 0.437 56 P HA 0.038 nan 4.420 nan 0.000 0.271 56 P C 0.061 177.466 177.300 0.175 0.000 1.220 56 P CA -0.034 63.143 63.100 0.127 0.000 0.768 56 P CB 0.330 32.101 31.700 0.119 0.000 0.848 57 Y N 3.209 123.535 120.300 0.045 0.000 2.207 57 Y HA -0.269 4.281 4.550 0.000 0.000 0.287 57 Y C 2.298 178.228 175.900 0.051 0.000 1.156 57 Y CA 2.422 60.550 58.100 0.047 0.000 1.182 57 Y CB -0.869 37.616 38.460 0.042 0.000 0.979 57 Y HN 0.368 nan 8.280 nan 0.000 0.521 58 S N -0.462 115.316 115.700 0.129 0.000 2.420 58 S HA -0.243 4.227 4.470 0.000 0.000 0.237 58 S C 1.844 176.442 174.600 -0.004 0.000 1.023 58 S CA 1.686 59.912 58.200 0.044 0.000 0.991 58 S CB -1.031 62.215 63.200 0.077 0.000 0.792 58 S HN 0.504 nan 8.310 nan 0.000 0.488 59 L N 1.899 123.141 121.223 0.032 0.000 2.552 59 L HA 0.173 4.513 4.340 0.000 0.000 0.227 59 L C 1.385 178.239 176.870 -0.027 0.000 1.146 59 L CA -0.064 54.800 54.840 0.040 0.000 0.858 59 L CB -0.580 41.560 42.059 0.135 0.000 0.969 59 L HN 0.379 nan 8.230 nan 0.000 0.451 86 H N 0.157 119.332 119.070 0.176 0.000 2.585 86 H HA 0.825 5.381 4.556 0.000 0.000 0.338 86 H C -0.282 175.168 175.328 0.203 0.000 1.295 86 H CA -0.098 56.037 56.048 0.145 0.000 1.356 86 H CB 1.281 31.095 29.762 0.087 0.000 1.736 86 H HN 1.134 nan 8.280 nan 0.000 0.629 87 S N 0.202 115.941 115.700 0.066 0.000 2.550 87 S HA 0.442 4.912 4.470 0.000 0.000 0.270 87 S C -1.385 173.260 174.600 0.074 0.000 1.145 87 S CA -0.712 57.472 58.200 -0.026 0.000 0.852 87 S CB 1.484 64.627 63.200 -0.094 0.000 1.119 87 S HN 1.127 nan 8.310 nan 0.000 0.465 88 N N 0.777 119.524 118.700 0.079 0.000 2.331 88 N HA 0.532 5.273 4.740 0.000 0.000 0.280 88 N C -1.569 173.958 175.510 0.028 0.000 1.155 88 N CA -0.899 52.197 53.050 0.077 0.000 0.822 88 N CB 1.732 40.300 38.487 0.134 0.000 1.619 88 N HN 0.719 nan 8.380 nan 0.000 0.476 89 Q N 0.247 120.050 119.800 0.005 0.000 2.345 89 Q HA 0.610 4.950 4.340 0.000 0.000 0.268 89 Q C -0.837 175.156 176.000 -0.012 0.000 1.054 89 Q CA -1.029 54.764 55.803 -0.016 0.000 0.835 89 Q CB 2.304 31.011 28.738 -0.051 0.000 1.339 89 Q HN 0.798 nan 8.270 nan 0.000 0.447 90 T N -1.616 112.936 114.554 -0.004 0.000 2.906 90 T HA 0.786 5.136 4.350 0.000 0.000 0.295 90 T C -0.507 174.192 174.700 -0.003 0.000 1.075 90 T CA -0.716 61.383 62.100 -0.001 0.000 1.005 90 T CB 0.954 69.833 68.868 0.019 0.000 1.136 90 T HN 0.455 nan 8.240 nan 0.000 0.498 91 I N 2.012 122.582 120.570 -0.000 0.000 2.569 91 I HA 0.668 4.838 4.170 0.000 0.000 0.296 91 I C 0.010 176.154 176.117 0.045 0.000 1.028 91 I CA -0.731 60.581 61.300 0.021 0.000 1.082 91 I CB 2.333 40.336 38.000 0.006 0.000 1.264 91 I HN 1.048 nan 8.210 nan 0.000 0.429 92 S N 3.346 119.087 115.700 0.068 0.000 2.656 92 S HA 0.899 5.369 4.470 0.000 0.000 0.273 92 S C -1.022 173.624 174.600 0.076 0.000 1.168 92 S CA -0.930 57.308 58.200 0.064 0.000 0.817 92 S CB 1.876 65.109 63.200 0.055 0.000 1.146 92 S HN 0.762 nan 8.310 nan 0.000 0.475 93 A N 0.621 123.478 122.820 0.062 0.000 2.318 93 A HA 0.849 5.169 4.320 0.000 0.000 0.324 93 A C -0.076 177.538 177.584 0.050 0.000 1.170 93 A CA -0.619 51.454 52.037 0.061 0.000 0.810 93 A CB 0.702 19.733 19.000 0.052 0.000 1.198 93 A HN 1.860 nan 8.150 nan 0.000 0.484 94 V N 0.192 120.136 119.914 0.051 0.000 3.126 94 V HA 0.655 4.775 4.120 0.000 0.000 0.314 94 V C -0.316 175.796 176.094 0.031 0.000 1.138 94 V CA -0.920 61.403 62.300 0.039 0.000 1.034 94 V CB 1.276 33.122 31.823 0.040 0.000 1.075 94 V HN 0.921 nan 8.190 nan 0.000 0.442 95 Q N 0.828 120.640 119.800 0.019 0.000 2.230 95 Q HA 0.700 5.040 4.340 0.000 0.000 0.248 95 Q C 0.071 176.069 176.000 -0.002 0.000 0.915 95 Q CA -0.406 55.403 55.803 0.009 0.000 0.900 95 Q CB 1.679 30.419 28.738 0.003 0.000 1.229 95 Q HN 1.208 nan 8.270 nan 0.000 0.439 96 A N 2.465 125.280 122.820 -0.009 0.000 2.484 96 A HA 0.241 4.561 4.320 0.000 0.000 0.268 96 A C 0.198 177.750 177.584 -0.053 0.000 1.114 96 A CA -0.045 51.973 52.037 -0.032 0.000 0.780 96 A CB -0.191 18.792 19.000 -0.029 0.000 1.061 96 A HN 0.747 nan 8.150 nan 0.000 0.505 97 S N 1.767 117.421 115.700 -0.077 0.000 2.608 97 S HA 0.175 4.645 4.470 0.000 0.000 0.261 97 S C 1.006 175.526 174.600 -0.135 0.000 1.314 97 S CA 0.434 58.576 58.200 -0.095 0.000 0.992 97 S CB 0.814 63.952 63.200 -0.103 0.000 0.935 97 S HN 0.731 nan 8.310 nan 0.000 0.564 98 E N 0.336 120.456 120.200 -0.133 0.000 2.077 98 E HA -0.183 4.167 4.350 0.000 0.000 0.193 98 E C 2.088 178.548 176.600 -0.233 0.000 0.989 98 E CA 1.831 58.144 56.400 -0.145 0.000 0.800 98 E CB -0.383 29.247 29.700 -0.116 0.000 0.746 98 E HN 0.775 nan 8.360 nan 0.000 0.452 99 Q N -0.271 119.344 119.800 -0.309 0.000 2.049 99 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 99 Q C 2.370 177.868 176.000 -0.837 0.000 0.971 99 Q CA 1.393 56.873 55.803 -0.538 0.000 0.833 99 Q CB -0.125 28.334 28.738 -0.466 0.000 0.896 99 Q HN 0.386 nan 8.270 nan 0.000 0.434 100 I N 0.946 121.157 120.570 -0.599 0.000 2.226 100 I HA -0.277 3.893 4.170 0.000 0.000 0.245 100 I C 2.466 178.414 176.117 -0.282 0.000 1.100 100 I CA 1.015 62.021 61.300 -0.491 0.000 1.374 100 I CB -0.369 37.438 38.000 -0.321 0.000 1.057 100 I HN 0.233 nan 8.210 nan 0.000 0.413 101 A N 0.025 122.715 122.820 -0.216 0.000 1.917 101 A HA -0.317 4.004 4.320 0.000 0.000 0.219 101 A C 2.327 179.839 177.584 -0.119 0.000 1.182 101 A CA 2.233 54.195 52.037 -0.124 0.000 0.633 101 A CB -0.692 18.247 19.000 -0.103 0.000 0.819 101 A HN 0.509 nan 8.150 nan 0.000 0.448 102 E N -1.339 118.734 120.200 -0.211 0.000 2.047 102 E HA -0.175 4.176 4.350 0.000 0.000 0.191 102 E C 1.860 178.447 176.600 -0.021 0.000 0.987 102 E CA 1.145 57.456 56.400 -0.148 0.000 0.799 102 E CB -0.238 29.331 29.700 -0.218 0.000 0.752 102 E HN 0.833 nan 8.360 nan 0.000 0.449 103 Y N 0.315 120.562 120.300 -0.089 0.000 2.165 103 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 103 Y C 2.206 178.089 175.900 -0.029 0.000 1.155 103 Y CA 0.379 58.443 58.100 -0.060 0.000 1.164 103 Y CB 0.030 38.401 38.460 -0.149 0.000 0.978 103 Y HN 0.072 nan 8.280 nan 0.000 0.513 104 L N 0.048 121.335 121.223 0.106 0.000 2.591 104 L HA 0.011 4.351 4.340 0.000 0.000 0.228 104 L C 0.067 176.982 176.870 0.075 0.000 1.133 104 L CA 0.419 55.298 54.840 0.066 0.000 0.880 104 L CB -0.397 41.680 42.059 0.029 0.000 1.033 104 L HN 0.286 nan 8.230 nan 0.000 0.450 105 E N 0.986 121.227 120.200 0.068 0.000 2.416 105 E HA -0.223 4.127 4.350 0.000 0.000 0.249 105 E C -0.003 176.626 176.600 0.048 0.000 1.124 105 E CA 0.618 57.056 56.400 0.063 0.000 0.732 105 E CB -1.814 27.942 29.700 0.093 0.000 1.286 105 E HN 0.713 nan 8.360 nan 0.000 0.394 106 I N -3.760 116.827 120.570 0.029 0.000 3.617 106 I HA 0.584 4.754 4.170 0.000 0.000 0.283 106 I C -0.267 175.851 176.117 0.002 0.000 1.160 106 I CA -1.296 60.018 61.300 0.024 0.000 1.084 106 I CB 1.520 39.541 38.000 0.035 0.000 1.365 106 I HN -0.265 nan 8.210 nan 0.000 0.494 107 K N 1.696 122.095 120.400 -0.001 0.000 2.203 107 K HA 0.405 4.725 4.320 0.000 0.000 0.251 107 K C -0.706 175.880 176.600 -0.022 0.000 0.944 107 K CA -0.783 55.496 56.287 -0.013 0.000 0.829 107 K CB 2.134 34.630 32.500 -0.007 0.000 1.125 107 K HN 0.610 nan 8.250 nan 0.000 0.430 108 R N 0.124 120.603 120.500 -0.035 0.000 2.566 108 R HA -0.040 4.300 4.340 0.000 0.000 0.273 108 R C 0.826 177.112 176.300 -0.023 0.000 0.981 108 R CA 2.054 58.131 56.100 -0.040 0.000 1.091 108 R CB -0.274 29.999 30.300 -0.045 0.000 0.924 108 R HN 0.932 nan 8.270 nan 0.000 0.411 109 G N 2.512 111.300 108.800 -0.020 0.000 2.284 109 G HA2 -0.255 3.705 3.960 0.000 0.000 0.230 109 G HA3 -0.255 3.705 3.960 0.000 0.000 0.230 109 G C -0.392 174.508 174.900 -0.000 0.000 1.021 109 G CA 0.122 45.216 45.100 -0.009 0.000 0.619 109 G HN 0.718 nan 8.290 nan 0.000 0.510 110 D N 1.883 122.284 120.400 0.002 0.000 2.571 110 D HA 0.468 5.108 4.640 0.000 0.000 0.231 110 D C 0.886 177.199 176.300 0.021 0.000 1.133 110 D CA 1.112 55.120 54.000 0.014 0.000 0.862 110 D CB 0.932 41.744 40.800 0.020 0.000 1.179 110 D HN 0.871 nan 8.370 nan 0.000 0.474 111 A N 2.936 125.773 122.820 0.029 0.000 2.354 111 A HA 0.544 4.864 4.320 0.000 0.000 0.269 111 A C 0.082 177.697 177.584 0.052 0.000 1.109 111 A CA -0.301 51.757 52.037 0.036 0.000 0.800 111 A CB 0.400 19.420 19.000 0.033 0.000 1.045 111 A HN 0.605 nan 8.150 nan 0.000 0.489 112 I N 2.090 122.696 120.570 0.059 0.000 2.607 112 I HA 0.245 4.415 4.170 0.000 0.000 0.290 112 I C -0.865 175.310 176.117 0.097 0.000 1.129 112 I CA -0.605 60.743 61.300 0.080 0.000 1.042 112 I CB 1.920 39.959 38.000 0.065 0.000 1.242 112 I HN 0.581 nan 8.210 nan 0.000 0.421 113 L N 6.301 127.598 121.223 0.124 0.000 2.397 113 L HA 0.412 4.752 4.340 0.000 0.000 0.271 113 L C 0.132 177.140 176.870 0.230 0.000 1.148 113 L CA 0.054 54.989 54.840 0.159 0.000 0.825 113 L CB 0.569 42.707 42.059 0.131 0.000 1.117 113 L HN 0.497 nan 8.230 nan 0.000 0.456 114 R N 2.465 123.080 120.500 0.192 0.000 2.532 114 R HA 0.587 4.927 4.340 0.000 0.000 0.297 114 R C -1.853 174.534 176.300 0.146 0.000 0.984 114 R CA -0.598 55.604 56.100 0.171 0.000 0.884 114 R CB 1.927 32.287 30.300 0.099 0.000 1.182 114 R HN 0.403 nan 8.270 nan 0.000 0.442 115 V N 5.232 125.233 119.914 0.144 0.000 2.370 115 V HA 0.489 4.609 4.120 0.000 0.000 0.283 115 V C 0.117 176.221 176.094 0.016 0.000 1.023 115 V CA -0.732 61.609 62.300 0.068 0.000 0.857 115 V CB 1.436 33.299 31.823 0.066 0.000 0.985 115 V HN 0.695 nan 8.190 nan 0.000 0.443 116 R N 3.723 124.240 120.500 0.027 0.000 2.346 116 R HA 0.575 4.915 4.340 0.000 0.000 0.311 116 R C -0.550 175.773 176.300 0.039 0.000 0.983 116 R CA -0.499 55.635 56.100 0.056 0.000 0.880 116 R CB 1.922 32.325 30.300 0.173 0.000 1.100 116 R HN 0.755 nan 8.270 nan 0.000 0.453 117 Q N 2.453 122.263 119.800 0.016 0.000 2.337 117 Q HA 0.429 4.769 4.340 0.000 0.000 0.270 117 Q C -1.600 174.376 176.000 -0.041 0.000 1.043 117 Q CA -0.743 55.039 55.803 -0.035 0.000 0.794 117 Q CB 2.231 30.910 28.738 -0.099 0.000 1.281 117 Q HN 0.367 nan 8.270 nan 0.000 0.446 118 V N 2.609 122.437 119.914 -0.144 0.000 2.495 118 V HA 0.489 4.609 4.120 0.000 0.000 0.298 118 V C -0.564 175.144 176.094 -0.643 0.000 1.031 118 V CA -0.599 61.461 62.300 -0.400 0.000 0.871 118 V CB 1.908 33.443 31.823 -0.480 0.000 0.988 118 V HN 0.833 nan 8.190 nan 0.000 0.432 119 S N 3.589 118.749 115.700 -0.901 0.000 2.608 119 S HA 0.831 5.302 4.470 0.000 0.000 0.291 119 S C -1.250 172.605 174.600 -1.241 0.000 1.146 119 S CA -0.472 57.138 58.200 -0.983 0.000 1.043 119 S CB 1.159 63.714 63.200 -1.075 0.000 1.037 119 S HN 0.561 nan 8.310 nan 0.000 0.520 120 Y N 0.070 120.116 120.300 -0.423 0.000 2.524 120 Y HA 0.546 5.096 4.550 0.000 0.000 0.347 120 Y C -0.254 175.706 175.900 0.099 0.000 1.005 120 Y CA -1.203 56.788 58.100 -0.182 0.000 1.025 120 Y CB 0.741 38.990 38.460 -0.352 0.000 1.275 120 Y HN 0.503 nan 8.280 nan 0.000 0.460 121 F N 0.714 120.937 119.950 0.454 0.000 2.426 121 F HA 0.128 4.655 4.527 0.000 0.000 0.309 121 F C 1.648 177.593 175.800 0.241 0.000 1.246 121 F CA -0.284 57.849 58.000 0.223 0.000 1.229 121 F CB 0.453 39.505 39.000 0.087 0.000 1.255 121 F HN 0.559 nan 8.300 nan 0.000 0.558 122 E N 0.720 121.151 120.200 0.385 0.000 2.058 122 E HA -0.236 4.114 4.350 0.000 0.000 0.194 122 E C 1.777 178.503 176.600 0.211 0.000 0.997 122 E CA 1.770 58.321 56.400 0.251 0.000 0.801 122 E CB -0.433 29.356 29.700 0.148 0.000 0.746 122 E HN 0.554 nan 8.360 nan 0.000 0.450 123 N N -0.098 118.720 118.700 0.196 0.000 2.396 123 N HA -0.168 4.572 4.740 0.000 0.000 0.191 123 N C 1.282 176.893 175.510 0.169 0.000 1.015 123 N CA 1.382 54.522 53.050 0.149 0.000 0.893 123 N CB -0.716 37.849 38.487 0.131 0.000 0.956 123 N HN 0.310 nan 8.380 nan 0.000 0.445 124 G N -0.847 108.107 108.800 0.257 0.000 2.141 124 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 124 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 124 G C -0.345 174.750 174.900 0.326 0.000 0.982 124 G CA 0.117 45.364 45.100 0.245 0.000 0.662 124 G HN 0.502 nan 8.290 nan 0.000 0.527 125 L N 2.382 123.834 121.223 0.382 0.000 2.418 125 L HA 0.535 4.875 4.340 0.000 0.000 0.274 125 L C -1.687 175.403 176.870 0.367 0.000 1.135 125 L CA -1.740 53.331 54.840 0.384 0.000 0.870 125 L CB 0.398 42.722 42.059 0.442 0.000 1.154 125 L HN -0.057 nan 8.230 nan 0.000 0.462 126 P HA 0.089 nan 4.420 nan 0.000 0.271 126 P C -0.499 176.746 177.300 -0.092 0.000 1.216 126 P CA 0.247 63.276 63.100 -0.118 0.000 0.776 126 P CB 0.338 31.948 31.700 -0.148 0.000 0.881 127 F N -0.105 119.556 119.950 -0.481 0.000 2.834 127 F HA 0.502 5.029 4.527 0.000 0.000 0.332 127 F C 0.175 175.816 175.800 -0.264 0.000 1.056 127 F CA -0.254 57.521 58.000 -0.374 0.000 1.178 127 F CB 0.734 39.369 39.000 -0.609 0.000 1.037 127 F HN 0.175 nan 8.300 nan 0.000 0.580 128 E N 0.353 120.046 120.200 -0.846 0.000 2.308 128 E HA 0.270 4.620 4.350 0.000 0.000 0.275 128 E C -2.237 174.131 176.600 -0.386 0.000 0.890 128 E CA -0.959 55.120 56.400 -0.535 0.000 0.754 128 E CB 2.403 31.726 29.700 -0.629 0.000 1.207 128 E HN 0.137 nan 8.360 nan 0.000 0.426 129 Y N 4.304 124.390 120.300 -0.356 0.000 2.332 129 Y HA 0.459 5.010 4.550 0.000 0.000 0.326 129 Y C -1.837 173.919 175.900 -0.240 0.000 0.978 129 Y CA -0.839 57.086 58.100 -0.291 0.000 1.205 129 Y CB 0.946 39.275 38.460 -0.219 0.000 1.131 129 Y HN 0.235 nan 8.280 nan 0.000 0.462 130 V N 7.337 127.075 119.914 -0.293 0.000 2.555 130 V HA 0.670 4.790 4.120 0.000 0.000 0.302 130 V C -0.853 174.991 176.094 -0.417 0.000 1.038 130 V CA -0.983 61.089 62.300 -0.379 0.000 0.887 130 V CB 1.942 33.608 31.823 -0.262 0.000 0.991 130 V HN 0.692 nan 8.190 nan 0.000 0.434 131 R N 2.146 122.382 120.500 -0.439 0.000 2.483 131 R HA 0.676 5.016 4.340 0.000 0.000 0.303 131 R C -1.074 175.080 176.300 -0.244 0.000 0.987 131 R CA -0.561 55.346 56.100 -0.322 0.000 0.881 131 R CB 1.834 31.902 30.300 -0.387 0.000 1.177 131 R HN 0.615 nan 8.270 nan 0.000 0.451 132 T N 2.855 117.312 114.554 -0.162 0.000 2.797 132 T HA 0.318 4.668 4.350 0.000 0.000 0.279 132 T C -0.420 174.212 174.700 -0.113 0.000 0.991 132 T CA -0.657 61.326 62.100 -0.196 0.000 0.979 132 T CB 1.691 70.441 68.868 -0.197 0.000 0.943 132 T HN 0.405 nan 8.240 nan 0.000 0.444 133 Q N 1.589 121.292 119.800 -0.162 0.000 2.353 133 Q HA 0.458 4.798 4.340 0.000 0.000 0.268 133 Q C -1.412 174.426 176.000 -0.270 0.000 1.045 133 Q CA -0.797 54.968 55.803 -0.063 0.000 0.811 133 Q CB 2.312 31.076 28.738 0.044 0.000 1.305 133 Q HN 0.632 nan 8.270 nan 0.000 0.447 134 Y N -0.064 120.151 120.300 -0.141 0.000 2.342 134 Y HA 0.373 4.923 4.550 0.000 0.000 0.334 134 Y C 0.473 176.228 175.900 -0.242 0.000 1.067 134 Y CA -0.726 57.153 58.100 -0.368 0.000 1.128 134 Y CB 1.530 39.630 38.460 -0.599 0.000 1.200 134 Y HN 0.756 nan 8.280 nan 0.000 0.464 135 A N 3.432 126.173 122.820 -0.131 0.000 3.065 135 A HA 0.472 4.792 4.320 0.000 0.000 0.262 135 A C 0.776 178.535 177.584 0.291 0.000 1.901 135 A CA 0.994 53.091 52.037 0.100 0.000 1.475 135 A CB -1.547 17.537 19.000 0.140 0.000 0.984 135 A HN 1.105 nan 8.150 nan 0.000 0.618 136 G N -1.276 107.668 108.800 0.240 0.000 2.362 136 G HA2 0.399 4.359 3.960 0.000 0.000 0.656 136 G HA3 0.399 4.359 3.960 0.000 0.000 0.656 136 G C -0.015 175.042 174.900 0.262 0.000 1.376 136 G CA -0.169 45.081 45.100 0.250 0.000 0.971 136 G HN 1.483 nan 8.290 nan 0.000 0.636 137 S N -0.482 115.310 115.700 0.153 0.000 3.866 137 S HA -0.155 4.316 4.470 0.000 0.000 0.427 137 S C 1.111 175.759 174.600 0.080 0.000 0.891 137 S CA 2.056 60.312 58.200 0.093 0.000 1.275 137 S CB -0.957 62.290 63.200 0.079 0.000 0.872 137 S HN 2.054 nan 8.310 nan 0.000 0.562 138 R N -1.100 119.425 120.500 0.042 0.000 1.451 138 R HA -0.085 4.256 4.340 0.000 0.000 0.097 138 R C -0.705 175.506 176.300 -0.148 0.000 0.800 138 R CA 0.338 56.396 56.100 -0.069 0.000 3.154 138 R CB -0.940 29.290 30.300 -0.116 0.000 0.808 138 R HN 0.329 nan 8.270 nan 0.000 0.581 139 F N 3.192 123.068 119.950 -0.123 0.000 2.506 139 F HA 0.270 4.797 4.527 0.000 0.000 0.351 139 F C 0.563 176.158 175.800 -0.342 0.000 1.136 139 F CA 0.829 58.672 58.000 -0.261 0.000 1.298 139 F CB 0.616 39.401 39.000 -0.358 0.000 1.145 139 F HN 0.042 nan 8.300 nan 0.000 0.593 140 E N 1.843 121.889 120.200 -0.256 0.000 2.383 140 E HA 0.431 4.781 4.350 0.000 0.000 0.275 140 E C -1.558 174.825 176.600 -0.361 0.000 0.918 140 E CA -0.876 55.387 56.400 -0.228 0.000 0.764 140 E CB 2.422 32.070 29.700 -0.086 0.000 1.252 140 E HN 0.236 nan 8.360 nan 0.000 0.449 141 F N 1.060 121.023 119.950 0.022 0.000 2.538 141 F HA 0.446 4.973 4.527 0.000 0.000 0.325 141 F C -0.619 175.244 175.800 0.105 0.000 1.066 141 F CA -0.788 57.231 58.000 0.032 0.000 0.946 141 F CB 1.254 40.238 39.000 -0.026 0.000 1.199 141 F HN 0.368 nan 8.300 nan 0.000 0.473 142 Y N 2.670 123.088 120.300 0.197 0.000 2.373 142 Y HA 0.731 5.281 4.550 0.000 0.000 0.336 142 Y C -2.054 173.892 175.900 0.076 0.000 0.979 142 Y CA -0.971 57.189 58.100 0.099 0.000 1.080 142 Y CB 1.126 39.622 38.460 0.059 0.000 1.190 142 Y HN 0.505 nan 8.280 nan 0.000 0.446 143 L N 4.794 125.675 121.223 -0.570 0.000 2.333 143 L HA 0.607 4.947 4.340 0.000 0.000 0.263 143 L C -1.150 175.390 176.870 -0.550 0.000 1.014 143 L CA -0.738 53.869 54.840 -0.388 0.000 0.820 143 L CB 2.524 44.463 42.059 -0.199 0.000 1.352 143 L HN 0.646 nan 8.230 nan 0.000 0.421 144 E N 1.121 121.161 120.200 -0.267 0.000 2.290 144 E HA 0.499 4.850 4.350 0.000 0.000 0.274 144 E C -1.362 175.189 176.600 -0.083 0.000 0.889 144 E CA -0.789 55.512 56.400 -0.165 0.000 0.760 144 E CB 2.531 32.195 29.700 -0.061 0.000 1.206 144 E HN 0.408 nan 8.360 nan 0.000 0.419 145 K N 0.000 120.361 120.400 -0.065 0.000 2.780 145 K HA 0.000 4.320 4.320 0.000 0.000 0.191 145 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 145 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543