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 3gad_1_D DATA FIRST_RESID 2 DATA SEQUENCE PCCELITNIS IPDDKAQNAL SEIEDAISNV LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSSLADKI TKILSNHLGV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.245 177.300 -0.091 0.000 1.155 2 P CA 0.000 62.986 63.100 -0.189 0.000 0.800 2 P CB 0.000 31.632 31.700 -0.113 0.000 0.726 3 C N 0.304 119.565 119.300 -0.065 0.000 2.441 3 C HA 0.700 5.160 4.460 0.000 0.000 0.318 3 C C -0.066 174.897 174.990 -0.045 0.000 1.222 3 C CA -0.632 58.384 59.018 -0.004 0.000 1.474 3 C CB 1.038 28.820 27.740 0.069 0.000 2.125 3 C HN 0.818 nan 8.230 nan 0.000 0.479 4 C N 3.889 123.160 119.300 -0.049 0.000 2.321 4 C HA 0.502 4.962 4.460 0.000 0.000 0.323 4 C C -0.197 174.737 174.990 -0.093 0.000 1.191 4 C CA -0.223 58.736 59.018 -0.099 0.000 1.455 4 C CB -0.752 26.928 27.740 -0.100 0.000 2.083 4 C HN 0.964 nan 8.230 nan 0.000 0.442 5 E N 4.248 124.373 120.200 -0.125 0.000 2.055 5 E HA 0.335 4.685 4.350 0.000 0.000 0.274 5 E C -0.691 175.802 176.600 -0.179 0.000 0.949 5 E CA -0.373 55.966 56.400 -0.101 0.000 0.775 5 E CB 1.321 30.989 29.700 -0.054 0.000 1.097 5 E HN 0.601 nan 8.360 nan 0.000 0.404 6 L N 5.064 126.189 121.223 -0.164 0.000 2.276 6 L HA 0.438 4.778 4.340 0.000 0.000 0.286 6 L C -1.145 175.612 176.870 -0.189 0.000 1.061 6 L CA -0.090 54.608 54.840 -0.237 0.000 0.807 6 L CB 0.535 42.419 42.059 -0.292 0.000 1.177 6 L HN 0.467 nan 8.230 nan 0.000 0.429 7 I N 4.746 125.239 120.570 -0.129 0.000 2.436 7 I HA 0.505 4.675 4.170 0.000 0.000 0.289 7 I C -0.192 175.882 176.117 -0.071 0.000 1.010 7 I CA -0.313 60.970 61.300 -0.027 0.000 1.098 7 I CB 1.962 40.056 38.000 0.158 0.000 1.266 7 I HN 0.639 nan 8.210 nan 0.000 0.434 8 T N 2.899 117.398 114.554 -0.091 0.000 2.932 8 T HA 0.252 4.602 4.350 0.000 0.000 0.318 8 T C -0.112 174.619 174.700 0.051 0.000 1.265 8 T CA -0.718 61.349 62.100 -0.055 0.000 1.036 8 T CB 1.129 69.881 68.868 -0.192 0.000 1.209 8 T HN 0.704 nan 8.240 nan 0.000 0.484 9 N N 2.998 121.757 118.700 0.099 0.000 2.314 9 N HA 0.202 4.942 4.740 0.000 0.000 0.200 9 N C -0.038 175.666 175.510 0.324 0.000 1.135 9 N CA -0.110 52.999 53.050 0.098 0.000 0.835 9 N CB -0.300 38.228 38.487 0.069 0.000 0.989 9 N HN 0.556 nan 8.380 nan 0.000 0.478 10 I N 0.488 121.262 120.570 0.340 0.000 2.315 10 I HA 0.118 4.289 4.170 0.000 0.000 0.291 10 I C 0.180 176.520 176.117 0.372 0.000 1.006 10 I CA -0.701 60.791 61.300 0.319 0.000 1.265 10 I CB 1.276 39.402 38.000 0.209 0.000 1.387 10 I HN 0.011 nan 8.210 nan 0.000 0.475 11 S N 8.238 124.036 115.700 0.164 0.000 2.452 11 S HA 0.685 5.155 4.470 0.000 0.000 0.284 11 S C -0.451 174.089 174.600 -0.100 0.000 1.171 11 S CA -0.540 57.544 58.200 -0.193 0.000 1.064 11 S CB 0.107 63.105 63.200 -0.336 0.000 0.967 11 S HN 0.498 nan 8.310 nan 0.000 0.484 12 I N 1.908 122.376 120.570 -0.171 0.000 2.894 12 I HA 0.667 4.837 4.170 0.000 0.000 0.302 12 I C -2.876 173.101 176.117 -0.233 0.000 1.188 12 I CA -2.864 58.340 61.300 -0.159 0.000 1.014 12 I CB 1.558 39.497 38.000 -0.101 0.000 1.242 12 I HN 0.337 nan 8.210 nan 0.000 0.430 13 P HA 0.157 nan 4.420 nan 0.000 0.268 13 P C -0.168 177.022 177.300 -0.183 0.000 1.208 13 P CA -0.056 62.953 63.100 -0.151 0.000 0.777 13 P CB 0.530 32.172 31.700 -0.097 0.000 0.875 14 D N 1.029 121.336 120.400 -0.156 0.000 2.133 14 D HA -0.194 4.446 4.640 0.000 0.000 0.195 14 D C 1.372 177.600 176.300 -0.120 0.000 0.997 14 D CA 1.519 55.429 54.000 -0.150 0.000 0.840 14 D CB -0.420 40.323 40.800 -0.096 0.000 0.947 14 D HN 0.582 nan 8.370 nan 0.000 0.452 15 D N 1.199 121.549 120.400 -0.084 0.000 2.144 15 D HA -0.183 4.457 4.640 0.000 0.000 0.199 15 D C 1.573 177.843 176.300 -0.050 0.000 0.984 15 D CA 0.961 54.929 54.000 -0.054 0.000 0.834 15 D CB -0.383 40.394 40.800 -0.037 0.000 0.955 15 D HN 0.194 nan 8.370 nan 0.000 0.465 16 K N 0.579 120.940 120.400 -0.066 0.000 2.103 16 K HA 0.090 4.410 4.320 0.000 0.000 0.204 16 K C 2.400 178.964 176.600 -0.060 0.000 1.052 16 K CA 0.949 57.216 56.287 -0.034 0.000 0.945 16 K CB -0.096 32.383 32.500 -0.035 0.000 0.722 16 K HN 0.161 nan 8.250 nan 0.000 0.443 17 A N 1.822 124.519 122.820 -0.206 0.000 1.877 17 A HA -0.214 4.106 4.320 0.000 0.000 0.216 17 A C 2.088 179.617 177.584 -0.091 0.000 1.186 17 A CA 1.335 53.169 52.037 -0.339 0.000 0.620 17 A CB -0.399 18.163 19.000 -0.730 0.000 0.822 17 A HN 0.266 nan 8.150 nan 0.000 0.443 18 Q N -0.625 119.130 119.800 -0.075 0.000 2.119 18 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 18 Q C 2.088 178.082 176.000 -0.010 0.000 0.972 18 Q CA 1.209 56.998 55.803 -0.023 0.000 0.847 18 Q CB -0.369 28.355 28.738 -0.024 0.000 0.903 18 Q HN 0.839 nan 8.270 nan 0.000 0.433 19 N N 0.733 119.432 118.700 -0.002 0.000 2.084 19 N HA -0.180 4.560 4.740 0.000 0.000 0.190 19 N C 1.840 177.326 175.510 -0.039 0.000 1.030 19 N CA 1.296 54.358 53.050 0.021 0.000 0.849 19 N CB 0.040 38.575 38.487 0.080 0.000 1.012 19 N HN 0.162 nan 8.380 nan 0.000 0.423 20 A N 1.867 124.650 122.820 -0.062 0.000 1.883 20 A HA -0.114 4.206 4.320 0.000 0.000 0.217 20 A C 2.443 179.936 177.584 -0.152 0.000 1.186 20 A CA 1.103 52.989 52.037 -0.250 0.000 0.624 20 A CB -0.869 18.097 19.000 -0.057 0.000 0.822 20 A HN 0.362 nan 8.150 nan 0.000 0.444 21 L N -0.784 120.421 121.223 -0.030 0.000 2.042 21 L HA -0.190 4.150 4.340 0.000 0.000 0.210 21 L C 2.910 179.756 176.870 -0.040 0.000 1.076 21 L CA 1.576 56.406 54.840 -0.016 0.000 0.749 21 L CB -0.589 41.489 42.059 0.031 0.000 0.893 21 L HN 0.501 nan 8.230 nan 0.000 0.432 22 S N -0.569 115.109 115.700 -0.037 0.000 2.370 22 S HA -0.191 4.279 4.470 0.000 0.000 0.226 22 S C 1.933 176.508 174.600 -0.042 0.000 1.033 22 S CA 1.320 59.504 58.200 -0.028 0.000 1.011 22 S CB -0.101 63.091 63.200 -0.013 0.000 0.852 22 S HN 0.374 nan 8.310 nan 0.000 0.457 23 E N 0.755 120.907 120.200 -0.079 0.000 2.106 23 E HA -0.046 4.304 4.350 0.000 0.000 0.192 23 E C 2.085 178.641 176.600 -0.074 0.000 0.984 23 E CA 0.920 57.271 56.400 -0.082 0.000 0.806 23 E CB -0.388 29.219 29.700 -0.155 0.000 0.750 23 E HN 0.597 nan 8.360 nan 0.000 0.458 24 I N 1.158 121.672 120.570 -0.093 0.000 2.226 24 I HA -0.264 3.906 4.170 0.000 0.000 0.245 24 I C 2.268 178.357 176.117 -0.047 0.000 1.100 24 I CA 1.178 62.434 61.300 -0.073 0.000 1.374 24 I CB -0.241 37.707 38.000 -0.087 0.000 1.057 24 I HN 0.069 nan 8.210 nan 0.000 0.413 25 E N 0.498 120.675 120.200 -0.038 0.000 2.085 25 E HA -0.294 4.056 4.350 0.000 0.000 0.194 25 E C 1.778 178.368 176.600 -0.017 0.000 0.994 25 E CA 1.629 58.015 56.400 -0.023 0.000 0.801 25 E CB -0.137 29.553 29.700 -0.016 0.000 0.743 25 E HN 0.385 nan 8.360 nan 0.000 0.453 26 D N 0.167 120.557 120.400 -0.017 0.000 2.123 26 D HA -0.138 4.503 4.640 0.000 0.000 0.196 26 D C 1.870 178.165 176.300 -0.008 0.000 0.992 26 D CA 1.433 55.427 54.000 -0.010 0.000 0.833 26 D CB -0.115 40.681 40.800 -0.008 0.000 0.954 26 D HN 0.159 nan 8.370 nan 0.000 0.455 27 A N 0.271 123.083 122.820 -0.012 0.000 1.877 27 A HA -0.117 4.203 4.320 0.000 0.000 0.216 27 A C 2.564 180.145 177.584 -0.003 0.000 1.186 27 A CA 1.320 53.353 52.037 -0.007 0.000 0.620 27 A CB -0.806 18.188 19.000 -0.011 0.000 0.822 27 A HN 0.340 nan 8.150 nan 0.000 0.443 28 I N -0.721 119.845 120.570 -0.008 0.000 2.179 28 I HA -0.236 3.934 4.170 0.000 0.000 0.242 28 I C 2.841 178.956 176.117 -0.004 0.000 1.088 28 I CA 1.552 62.850 61.300 -0.004 0.000 1.357 28 I CB -0.310 37.682 38.000 -0.014 0.000 1.051 28 I HN 0.401 nan 8.210 nan 0.000 0.409 29 S N 0.931 116.630 115.700 -0.002 0.000 2.370 29 S HA -0.278 4.193 4.470 0.000 0.000 0.226 29 S C 1.866 176.467 174.600 0.002 0.000 1.033 29 S CA 2.364 60.566 58.200 0.004 0.000 1.011 29 S CB -0.462 62.741 63.200 0.005 0.000 0.852 29 S HN 0.506 nan 8.310 nan 0.000 0.457 30 N N 0.528 119.228 118.700 -0.000 0.000 2.062 30 N HA -0.073 4.667 4.740 0.000 0.000 0.191 30 N C 1.616 177.124 175.510 -0.005 0.000 1.042 30 N CA 2.196 55.245 53.050 -0.001 0.000 0.845 30 N CB -0.640 37.847 38.487 -0.001 0.000 1.024 30 N HN 0.268 nan 8.380 nan 0.000 0.424 31 V N 0.806 120.717 119.914 -0.005 0.000 2.358 31 V HA -0.133 3.988 4.120 0.000 0.000 0.246 31 V C 2.195 178.279 176.094 -0.017 0.000 1.047 31 V CA 1.309 63.602 62.300 -0.011 0.000 1.035 31 V CB -0.566 31.253 31.823 -0.006 0.000 0.658 31 V HN 0.366 nan 8.190 nan 0.000 0.452 32 L N 0.233 121.447 121.223 -0.014 0.000 2.492 32 L HA 0.247 4.588 4.340 0.000 0.000 0.223 32 L C 1.693 178.550 176.870 -0.022 0.000 1.132 32 L CA 0.834 55.659 54.840 -0.024 0.000 0.850 32 L CB -0.780 41.262 42.059 -0.028 0.000 0.966 32 L HN 0.589 nan 8.230 nan 0.000 0.454 33 G N 1.649 110.443 108.800 -0.010 0.000 2.273 33 G HA2 -0.288 3.672 3.960 0.000 0.000 0.280 33 G HA3 -0.288 3.672 3.960 0.000 0.000 0.280 33 G C 0.003 174.908 174.900 0.008 0.000 1.047 33 G CA 0.306 45.404 45.100 -0.003 0.000 0.869 33 G HN 0.411 nan 8.290 nan 0.000 0.502 34 K N 0.094 120.504 120.400 0.017 0.000 2.316 34 K HA 0.527 4.847 4.320 0.000 0.000 0.251 34 K C -2.651 173.998 176.600 0.081 0.000 0.934 34 K CA -2.244 54.076 56.287 0.055 0.000 0.802 34 K CB 2.502 35.020 32.500 0.029 0.000 1.171 34 K HN -0.025 nan 8.250 nan 0.000 0.426 35 P HA -0.002 nan 4.420 nan 0.000 0.272 35 P C 0.813 178.135 177.300 0.037 0.000 1.223 35 P CA -0.417 62.725 63.100 0.069 0.000 0.784 35 P CB 0.630 32.359 31.700 0.048 0.000 0.923 36 V N 1.745 121.653 119.914 -0.009 0.000 2.469 36 V HA -0.296 3.824 4.120 0.000 0.000 0.251 36 V C 2.344 178.402 176.094 -0.061 0.000 1.064 36 V CA 2.532 64.819 62.300 -0.021 0.000 1.066 36 V CB -1.645 30.164 31.823 -0.023 0.000 0.667 36 V HN 0.696 nan 8.190 nan 0.000 0.461 37 A N -1.105 121.624 122.820 -0.152 0.000 2.042 37 A HA -0.248 4.072 4.320 0.000 0.000 0.222 37 A C 1.859 179.215 177.584 -0.381 0.000 1.167 37 A CA 2.051 53.902 52.037 -0.309 0.000 0.649 37 A CB -0.616 18.083 19.000 -0.503 0.000 0.809 37 A HN 0.644 nan 8.150 nan 0.000 0.457 38 Y N -1.043 119.220 120.300 -0.061 0.000 2.458 38 Y HA 0.404 4.954 4.550 0.000 0.000 0.256 38 Y C 0.341 176.199 175.900 -0.069 0.000 1.159 38 Y CA -0.774 57.275 58.100 -0.084 0.000 1.261 38 Y CB 0.080 38.497 38.460 -0.072 0.000 1.119 38 Y HN 0.115 nan 8.280 nan 0.000 0.524 39 I N 1.713 122.321 120.570 0.064 0.000 2.315 39 I HA 0.193 4.363 4.170 0.000 0.000 0.291 39 I C -0.035 176.106 176.117 0.039 0.000 1.006 39 I CA -0.531 60.790 61.300 0.034 0.000 1.265 39 I CB 1.052 39.060 38.000 0.014 0.000 1.387 39 I HN -0.000 nan 8.210 nan 0.000 0.475 40 M N 6.985 126.613 119.600 0.046 0.000 2.363 40 M HA 0.549 5.029 4.480 0.000 0.000 0.343 40 M C -0.638 175.678 176.300 0.027 0.000 1.165 40 M CA 0.038 55.372 55.300 0.056 0.000 1.046 40 M CB 1.629 34.286 32.600 0.095 0.000 1.648 40 M HN 0.697 nan 8.290 nan 0.000 0.452 41 S N 3.678 119.394 115.700 0.027 0.000 2.579 41 S HA 0.780 5.250 4.470 0.000 0.000 0.272 41 S C -1.409 173.210 174.600 0.031 0.000 1.141 41 S CA -0.866 57.341 58.200 0.012 0.000 0.843 41 S CB 2.175 65.375 63.200 -0.001 0.000 1.122 41 S HN 0.843 nan 8.310 nan 0.000 0.468 42 N N -0.384 118.332 118.700 0.027 0.000 2.405 42 N HA 0.408 5.148 4.740 0.000 0.000 0.274 42 N C -2.432 173.129 175.510 0.084 0.000 1.170 42 N CA -0.506 52.583 53.050 0.065 0.000 0.848 42 N CB 1.757 40.278 38.487 0.057 0.000 1.629 42 N HN 0.790 nan 8.380 nan 0.000 0.481 43 Y N 1.519 121.826 120.300 0.012 0.000 2.464 43 Y HA 0.334 4.884 4.550 -0.000 0.000 0.326 43 Y C -0.945 174.991 175.900 0.060 0.000 0.969 43 Y CA -0.711 57.404 58.100 0.025 0.000 1.270 43 Y CB 0.750 39.222 38.460 0.020 0.000 1.103 43 Y HN 0.436 nan 8.280 nan 0.000 0.491 44 D N 5.280 125.740 120.400 0.101 0.000 2.443 44 D HA 0.039 4.679 4.640 0.000 0.000 0.221 44 D C -1.234 175.170 176.300 0.174 0.000 1.097 44 D CA -0.256 53.832 54.000 0.146 0.000 0.865 44 D CB 0.192 41.033 40.800 0.069 0.000 1.034 44 D HN 0.505 nan 8.370 nan 0.000 0.511 45 Y N 3.973 124.381 120.300 0.180 0.000 2.531 45 Y HA 0.216 4.765 4.550 -0.000 0.000 0.347 45 Y C -0.555 175.404 175.900 0.099 0.000 1.024 45 Y CA 0.071 58.274 58.100 0.170 0.000 1.306 45 Y CB 0.371 38.951 38.460 0.201 0.000 1.149 45 Y HN 0.222 nan 8.280 nan 0.000 0.527 46 Q N 7.237 126.808 119.800 -0.382 0.000 2.523 46 Q HA 0.100 4.440 4.340 0.000 0.000 0.251 46 Q C 0.847 176.578 176.000 -0.448 0.000 1.033 46 Q CA -0.384 55.219 55.803 -0.333 0.000 0.746 46 Q CB 1.342 30.014 28.738 -0.110 0.000 1.189 46 Q HN 0.906 nan 8.270 nan 0.000 0.508 47 K N 0.183 120.191 120.400 -0.652 0.000 2.209 47 K HA -0.070 4.250 4.320 0.000 0.000 0.204 47 K C 0.510 177.012 176.600 -0.164 0.000 1.048 47 K CA 1.087 57.104 56.287 -0.449 0.000 0.940 47 K CB 0.353 32.676 32.500 -0.295 0.000 0.729 47 K HN 0.113 nan 8.250 nan 0.000 0.451 48 N N 1.040 119.661 118.700 -0.133 0.000 2.270 48 N HA 0.041 4.781 4.740 0.000 0.000 0.198 48 N C -0.228 175.248 175.510 -0.057 0.000 1.117 48 N CA -0.181 52.827 53.050 -0.071 0.000 0.845 48 N CB 0.130 38.582 38.487 -0.057 0.000 0.980 48 N HN 0.148 nan 8.380 nan 0.000 0.486 49 L N 1.728 122.919 121.223 -0.053 0.000 2.499 49 L HA 0.065 4.405 4.340 0.000 0.000 0.273 49 L C 0.109 176.960 176.870 -0.032 0.000 1.195 49 L CA 0.547 55.376 54.840 -0.018 0.000 0.882 49 L CB 0.225 42.315 42.059 0.052 0.000 1.133 49 L HN -0.031 nan 8.230 nan 0.000 0.483 50 R N 4.833 125.275 120.500 -0.097 0.000 2.750 50 R HA 0.636 4.976 4.340 0.000 0.000 0.281 50 R C -1.592 174.539 176.300 -0.282 0.000 0.972 50 R CA -0.654 55.360 56.100 -0.143 0.000 0.912 50 R CB 2.103 32.334 30.300 -0.115 0.000 1.187 50 R HN 0.636 nan 8.270 nan 0.000 0.464 51 F N 0.043 119.685 119.950 -0.512 0.000 2.608 51 F HA 0.175 4.702 4.527 0.000 0.000 0.309 51 F C -0.222 175.372 175.800 -0.343 0.000 1.103 51 F CA -0.387 57.223 58.000 -0.650 0.000 0.954 51 F CB 2.104 40.331 39.000 -1.289 0.000 1.267 51 F HN 0.662 nan 8.300 nan 0.000 0.444 52 S N 2.947 118.018 115.700 -1.048 0.000 3.476 52 S HA -0.165 4.305 4.470 0.000 0.000 0.309 52 S C 0.798 175.182 174.600 -0.359 0.000 1.222 52 S CA 1.365 59.115 58.200 -0.749 0.000 0.922 52 S CB -1.926 60.844 63.200 -0.716 0.000 1.023 52 S HN 2.258 nan 8.310 nan 0.000 0.591 53 G N -0.195 108.438 108.800 -0.279 0.000 2.136 53 G HA2 -0.131 3.829 3.960 0.000 0.000 0.242 53 G HA3 -0.131 3.829 3.960 0.000 0.000 0.242 53 G C -0.039 174.785 174.900 -0.126 0.000 0.989 53 G CA 0.633 45.632 45.100 -0.169 0.000 0.682 53 G HN 2.068 nan 8.290 nan 0.000 0.522 54 S N -1.575 114.048 115.700 -0.128 0.000 2.588 54 S HA 0.595 5.065 4.470 0.000 0.000 0.275 54 S C 0.206 174.776 174.600 -0.051 0.000 1.130 54 S CA 0.074 58.230 58.200 -0.073 0.000 0.855 54 S CB 1.717 64.885 63.200 -0.054 0.000 1.116 54 S HN 0.331 nan 8.310 nan 0.000 0.472 55 N N 0.561 119.248 118.700 -0.021 0.000 2.313 55 N HA 0.043 4.783 4.740 0.000 0.000 0.207 55 N C 0.218 175.752 175.510 0.040 0.000 1.141 55 N CA -0.097 52.954 53.050 0.002 0.000 0.830 55 N CB 0.093 38.581 38.487 0.001 0.000 1.008 55 N HN 0.774 nan 8.380 nan 0.000 0.481 56 E N 0.007 120.234 120.200 0.046 0.000 2.418 56 E HA 0.063 4.414 4.350 0.000 0.000 0.261 56 E C 0.245 176.921 176.600 0.126 0.000 1.070 56 E CA -0.392 56.054 56.400 0.076 0.000 0.931 56 E CB 0.565 30.306 29.700 0.069 0.000 0.954 56 E HN 0.242 nan 8.360 nan 0.000 0.439 57 G N 2.575 111.449 108.800 0.124 0.000 2.138 57 G HA2 -0.020 3.940 3.960 0.000 0.000 0.244 57 G HA3 -0.020 3.940 3.960 0.000 0.000 0.244 57 G C -1.070 173.949 174.900 0.199 0.000 1.166 57 G CA 0.585 45.771 45.100 0.143 0.000 0.902 57 G HN 0.479 nan 8.290 nan 0.000 0.460 58 Y N 1.329 121.645 120.300 0.026 0.000 2.552 58 Y HA 0.503 5.053 4.550 0.000 0.000 0.337 58 Y C -0.858 175.017 175.900 -0.043 0.000 1.094 58 Y CA -1.374 56.715 58.100 -0.019 0.000 1.028 58 Y CB 1.294 39.749 38.460 -0.008 0.000 1.321 58 Y HN 0.650 nan 8.280 nan 0.000 0.456 59 C N 5.459 124.188 119.300 -0.951 0.000 2.441 59 C HA 0.650 5.110 4.460 0.000 0.000 0.318 59 C C -1.218 173.199 174.990 -0.954 0.000 1.222 59 C CA -0.840 57.742 59.018 -0.727 0.000 1.474 59 C CB 0.445 27.933 27.740 -0.420 0.000 2.125 59 C HN 0.693 nan 8.230 nan 0.000 0.479 60 F N 3.076 122.674 119.950 -0.586 0.000 2.507 60 F HA 0.801 5.328 4.527 -0.000 0.000 0.325 60 F C -0.834 174.837 175.800 -0.214 0.000 1.116 60 F CA -0.640 57.180 58.000 -0.299 0.000 0.930 60 F CB 1.118 40.112 39.000 -0.010 0.000 1.146 60 F HN 0.358 nan 8.300 nan 0.000 0.447 61 V N 6.699 126.000 119.914 -1.020 0.000 2.540 61 V HA 0.528 4.649 4.120 0.000 0.000 0.302 61 V C -0.734 174.672 176.094 -1.147 0.000 1.035 61 V CA -0.872 60.908 62.300 -0.867 0.000 0.873 61 V CB 1.859 33.357 31.823 -0.541 0.000 0.992 61 V HN 0.769 nan 8.190 nan 0.000 0.428 62 R N 4.046 124.066 120.500 -0.800 0.000 2.360 62 R HA 0.657 4.997 4.340 0.000 0.000 0.318 62 R C -1.665 174.428 176.300 -0.346 0.000 0.950 62 R CA -0.670 55.108 56.100 -0.538 0.000 0.837 62 R CB 1.319 31.464 30.300 -0.258 0.000 1.165 62 R HN 0.566 nan 8.270 nan 0.000 0.458 63 L N 4.102 125.104 121.223 -0.368 0.000 2.298 63 L HA 0.484 4.824 4.340 0.000 0.000 0.284 63 L C -1.165 175.632 176.870 -0.122 0.000 1.013 63 L CA 0.152 54.846 54.840 -0.245 0.000 0.824 63 L CB 1.957 43.834 42.059 -0.303 0.000 1.221 63 L HN 0.632 nan 8.230 nan 0.000 0.418 64 T N 3.186 117.695 114.554 -0.076 0.000 2.823 64 T HA 0.678 5.028 4.350 0.000 0.000 0.279 64 T C -0.675 173.964 174.700 -0.103 0.000 0.998 64 T CA -0.529 61.543 62.100 -0.047 0.000 0.994 64 T CB 1.407 70.279 68.868 0.006 0.000 0.960 64 T HN 0.594 nan 8.240 nan 0.000 0.448 65 S N 1.796 117.423 115.700 -0.122 0.000 2.541 65 S HA 0.560 5.030 4.470 0.000 0.000 0.271 65 S C -0.965 173.491 174.600 -0.240 0.000 1.133 65 S CA -0.793 57.284 58.200 -0.205 0.000 0.876 65 S CB 0.728 63.853 63.200 -0.125 0.000 1.105 65 S HN 0.615 nan 8.310 nan 0.000 0.470 66 I N 4.328 124.675 120.570 -0.371 0.000 2.311 66 I HA 0.475 4.645 4.170 0.000 0.000 0.297 66 I C 1.039 177.030 176.117 -0.209 0.000 1.131 66 I CA 0.511 61.620 61.300 -0.318 0.000 1.289 66 I CB -0.328 37.379 38.000 -0.488 0.000 1.446 66 I HN 0.978 nan 8.210 nan 0.000 0.524 67 G N 3.869 112.589 108.800 -0.132 0.000 2.781 67 G HA2 0.122 4.082 3.960 0.000 0.000 0.683 67 G HA3 0.122 4.082 3.960 0.000 0.000 0.683 67 G C 0.551 175.398 174.900 -0.088 0.000 1.390 67 G CA -0.328 44.715 45.100 -0.095 0.000 0.850 67 G HN 1.362 nan 8.290 nan 0.000 0.557 68 G N -1.632 107.125 108.800 -0.070 0.000 2.162 68 G HA2 -0.084 3.877 3.960 0.000 0.000 0.260 68 G HA3 -0.084 3.877 3.960 0.000 0.000 0.260 68 G C 0.424 175.283 174.900 -0.068 0.000 0.976 68 G CA 0.759 45.820 45.100 -0.066 0.000 0.655 68 G HN 1.647 nan 8.290 nan 0.000 0.533 69 I N 2.099 122.631 120.570 -0.063 0.000 2.291 69 I HA 0.408 4.578 4.170 0.000 0.000 0.292 69 I C 0.293 176.350 176.117 -0.099 0.000 1.064 69 I CA -0.532 60.725 61.300 -0.071 0.000 1.269 69 I CB -0.269 37.721 38.000 -0.018 0.000 1.418 69 I HN 0.544 nan 8.210 nan 0.000 0.485 70 N N 4.311 122.918 118.700 -0.155 0.000 3.046 70 N HA 0.315 5.055 4.740 0.000 0.000 0.243 70 N C 0.393 175.788 175.510 -0.191 0.000 1.452 70 N CA -0.941 52.025 53.050 -0.139 0.000 0.882 70 N CB 1.268 39.696 38.487 -0.098 0.000 1.425 70 N HN 0.189 nan 8.380 nan 0.000 0.517 71 R N -0.065 120.346 120.500 -0.148 0.000 2.094 71 R HA -0.182 4.159 4.340 0.000 0.000 0.239 71 R C 1.557 177.761 176.300 -0.161 0.000 1.137 71 R CA 2.392 58.400 56.100 -0.153 0.000 0.943 71 R CB -0.553 29.688 30.300 -0.098 0.000 0.850 71 R HN 0.705 nan 8.270 nan 0.000 0.433 72 S N 0.326 115.953 115.700 -0.122 0.000 2.348 72 S HA -0.129 4.341 4.470 0.000 0.000 0.221 72 S C 1.608 176.134 174.600 -0.123 0.000 1.033 72 S CA 1.608 59.747 58.200 -0.102 0.000 1.010 72 S CB -0.214 62.942 63.200 -0.073 0.000 0.891 72 S HN 0.400 nan 8.310 nan 0.000 0.442 73 N N 2.158 120.772 118.700 -0.142 0.000 2.142 73 N HA -0.012 4.729 4.740 0.000 0.000 0.186 73 N C 1.491 176.859 175.510 -0.237 0.000 1.023 73 N CA 1.263 54.227 53.050 -0.143 0.000 0.852 73 N CB -0.949 37.465 38.487 -0.120 0.000 0.998 73 N HN 0.434 nan 8.380 nan 0.000 0.424 74 N N 0.229 118.662 118.700 -0.445 0.000 2.120 74 N HA -0.097 4.644 4.740 0.000 0.000 0.188 74 N C 1.766 176.973 175.510 -0.505 0.000 1.024 74 N CA 0.808 53.277 53.050 -0.968 0.000 0.852 74 N CB -0.716 37.051 38.487 -1.200 0.000 1.003 74 N HN 0.134 nan 8.380 nan 0.000 0.424 75 S N -0.060 115.475 115.700 -0.276 0.000 2.356 75 S HA -0.124 4.347 4.470 0.000 0.000 0.223 75 S C 2.136 176.701 174.600 -0.058 0.000 1.032 75 S CA 1.680 59.806 58.200 -0.124 0.000 1.005 75 S CB -0.559 62.585 63.200 -0.093 0.000 0.867 75 S HN 0.363 nan 8.310 nan 0.000 0.449 76 S N 0.546 116.207 115.700 -0.065 0.000 2.359 76 S HA -0.023 4.447 4.470 0.000 0.000 0.224 76 S C 1.877 176.483 174.600 0.011 0.000 1.035 76 S CA 1.523 59.708 58.200 -0.025 0.000 1.018 76 S CB -0.578 62.603 63.200 -0.031 0.000 0.876 76 S HN 0.575 nan 8.310 nan 0.000 0.448 77 L N 0.898 122.142 121.223 0.034 0.000 2.156 77 L HA 0.014 4.354 4.340 0.000 0.000 0.208 77 L C 2.903 179.870 176.870 0.163 0.000 1.095 77 L CA 0.958 55.867 54.840 0.116 0.000 0.770 77 L CB -0.625 41.566 42.059 0.219 0.000 0.914 77 L HN 0.426 nan 8.230 nan 0.000 0.439 78 A N 0.011 122.964 122.820 0.221 0.000 1.883 78 A HA -0.299 4.021 4.320 0.000 0.000 0.217 78 A C 1.989 179.622 177.584 0.082 0.000 1.186 78 A CA 2.195 54.350 52.037 0.196 0.000 0.624 78 A CB -0.622 18.493 19.000 0.192 0.000 0.822 78 A HN 0.428 nan 8.150 nan 0.000 0.444 79 D N -0.530 119.903 120.400 0.054 0.000 2.084 79 D HA -0.144 4.496 4.640 0.000 0.000 0.194 79 D C 1.956 178.272 176.300 0.027 0.000 0.990 79 D CA 1.743 55.763 54.000 0.033 0.000 0.826 79 D CB -0.178 40.634 40.800 0.020 0.000 0.971 79 D HN 0.463 nan 8.370 nan 0.000 0.453 80 K N -0.334 120.082 120.400 0.026 0.000 2.025 80 K HA -0.026 4.294 4.320 0.000 0.000 0.207 80 K C 2.400 179.003 176.600 0.006 0.000 1.049 80 K CA 0.934 57.231 56.287 0.017 0.000 0.933 80 K CB -0.048 32.460 32.500 0.014 0.000 0.714 80 K HN 0.252 nan 8.250 nan 0.000 0.438 81 I N 0.757 121.326 120.570 -0.001 0.000 2.353 81 I HA -0.221 3.949 4.170 0.000 0.000 0.248 81 I C 2.049 178.142 176.117 -0.039 0.000 1.119 81 I CA 1.104 62.382 61.300 -0.036 0.000 1.417 81 I CB -0.310 37.651 38.000 -0.066 0.000 1.078 81 I HN 0.170 nan 8.210 nan 0.000 0.421 82 T N 0.717 115.258 114.554 -0.021 0.000 2.746 82 T HA -0.163 4.187 4.350 0.000 0.000 0.267 82 T C 1.897 176.598 174.700 0.002 0.000 1.039 82 T CA 1.207 63.295 62.100 -0.019 0.000 1.142 82 T CB -0.119 68.749 68.868 -0.000 0.000 0.866 82 T HN 0.299 nan 8.240 nan 0.000 0.444 83 K N 0.610 121.020 120.400 0.016 0.000 2.026 83 K HA 0.007 4.327 4.320 0.000 0.000 0.208 83 K C 2.240 178.877 176.600 0.062 0.000 1.048 83 K CA 1.196 57.503 56.287 0.035 0.000 0.929 83 K CB -0.386 32.135 32.500 0.034 0.000 0.713 83 K HN 0.300 nan 8.250 nan 0.000 0.439 84 I N 1.344 121.944 120.570 0.050 0.000 2.163 84 I HA -0.328 3.842 4.170 0.000 0.000 0.243 84 I C 2.238 178.416 176.117 0.101 0.000 1.085 84 I CA 1.367 62.714 61.300 0.078 0.000 1.347 84 I CB -0.273 37.691 38.000 -0.060 0.000 1.044 84 I HN 0.130 nan 8.210 nan 0.000 0.408 85 L N 0.106 121.342 121.223 0.021 0.000 2.056 85 L HA -0.203 4.138 4.340 0.000 0.000 0.207 85 L C 2.826 179.730 176.870 0.056 0.000 1.078 85 L CA 1.715 56.565 54.840 0.017 0.000 0.749 85 L CB -0.732 41.291 42.059 -0.059 0.000 0.901 85 L HN 0.387 nan 8.230 nan 0.000 0.433 86 S N -0.212 115.515 115.700 0.044 0.000 2.368 86 S HA -0.150 4.320 4.470 0.000 0.000 0.224 86 S C 1.814 176.449 174.600 0.060 0.000 1.029 86 S CA 1.224 59.450 58.200 0.044 0.000 0.988 86 S CB -0.429 62.790 63.200 0.032 0.000 0.838 86 S HN 0.387 nan 8.310 nan 0.000 0.462 87 N N 1.508 120.257 118.700 0.082 0.000 2.106 87 N HA -0.052 4.688 4.740 0.000 0.000 0.188 87 N C 1.799 177.316 175.510 0.012 0.000 1.029 87 N CA 1.749 54.825 53.050 0.043 0.000 0.848 87 N CB -0.747 37.767 38.487 0.045 0.000 1.007 87 N HN 0.652 nan 8.380 nan 0.000 0.423 88 H N -0.751 118.331 119.070 0.020 0.000 2.415 88 H HA 0.126 4.682 4.556 0.000 0.000 0.297 88 H C 1.111 176.466 175.328 0.044 0.000 1.048 88 H CA 0.687 56.753 56.048 0.030 0.000 1.365 88 H CB 0.476 30.261 29.762 0.038 0.000 1.421 88 H HN 0.064 nan 8.280 nan 0.000 0.533 89 L N -1.059 120.267 121.223 0.172 0.000 2.609 89 L HA 0.220 4.560 4.340 0.000 0.000 0.230 89 L C 1.689 178.611 176.870 0.086 0.000 1.087 89 L CA 0.938 55.859 54.840 0.134 0.000 0.874 89 L CB 0.384 42.523 42.059 0.134 0.000 1.114 89 L HN 0.407 nan 8.230 nan 0.000 0.488 90 G N -0.138 108.701 108.800 0.066 0.000 2.162 90 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 90 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 90 G C 0.453 175.382 174.900 0.048 0.000 0.976 90 G CA 0.338 45.467 45.100 0.048 0.000 0.655 90 G HN 0.186 nan 8.290 nan 0.000 0.533 91 V N 0.666 120.606 119.914 0.044 0.000 2.740 91 V HA 0.389 4.509 4.120 0.000 0.000 0.303 91 V C 1.054 177.167 176.094 0.032 0.000 1.054 91 V CA 0.002 62.322 62.300 0.034 0.000 1.106 91 V CB 0.631 32.451 31.823 -0.005 0.000 0.957 91 V HN 0.344 nan 8.190 nan 0.000 0.486 92 K N 7.297 127.725 120.400 0.047 0.000 2.412 92 K HA 0.175 4.495 4.320 0.000 0.000 0.281 92 K C -1.738 174.886 176.600 0.040 0.000 1.027 92 K CA -1.038 55.280 56.287 0.052 0.000 0.989 92 K CB 0.573 33.117 32.500 0.074 0.000 0.935 92 K HN 0.495 nan 8.250 nan 0.000 0.475 93 P HA -0.239 nan 4.420 nan 0.000 0.216 93 P C 0.675 178.007 177.300 0.053 0.000 1.150 93 P CA 1.422 64.542 63.100 0.033 0.000 0.843 93 P CB 0.095 31.819 31.700 0.040 0.000 0.787 94 R N -0.466 120.087 120.500 0.088 0.000 2.323 94 R HA 0.061 4.401 4.340 0.000 0.000 0.198 94 R C 0.884 177.300 176.300 0.193 0.000 0.988 94 R CA 0.612 56.798 56.100 0.143 0.000 1.041 94 R CB -0.355 30.035 30.300 0.150 0.000 0.926 94 R HN 0.117 nan 8.270 nan 0.000 0.476 95 R N 0.978 121.549 120.500 0.119 0.000 2.865 95 R HA 0.281 4.622 4.340 0.000 0.000 0.370 95 R C -1.246 174.927 176.300 -0.212 0.000 1.168 95 R CA -0.261 55.921 56.100 0.135 0.000 1.058 95 R CB 1.699 32.178 30.300 0.298 0.000 1.419 95 R HN -0.031 nan 8.270 nan 0.000 0.580 96 V N 1.556 121.326 119.914 -0.240 0.000 2.482 96 V HA 0.330 4.450 4.120 0.000 0.000 0.295 96 V C -0.999 175.036 176.094 -0.098 0.000 1.026 96 V CA -0.921 61.192 62.300 -0.311 0.000 0.856 96 V CB 1.727 33.452 31.823 -0.163 0.000 1.001 96 V HN 0.167 nan 8.190 nan 0.000 0.424 97 Y N 4.684 124.796 120.300 -0.314 0.000 2.387 97 Y HA 0.709 5.259 4.550 0.000 0.000 0.336 97 Y C 0.056 175.854 175.900 -0.170 0.000 1.067 97 Y CA -1.816 56.233 58.100 -0.085 0.000 1.114 97 Y CB 1.984 40.548 38.460 0.174 0.000 1.208 97 Y HN 0.470 nan 8.280 nan 0.000 0.458 98 I N 2.865 123.390 120.570 -0.075 0.000 2.499 98 I HA 0.292 4.462 4.170 0.000 0.000 0.288 98 I C -0.529 175.356 176.117 -0.385 0.000 1.048 98 I CA -0.801 60.267 61.300 -0.386 0.000 1.062 98 I CB 2.290 40.024 38.000 -0.445 0.000 1.238 98 I HN 0.465 nan 8.210 nan 0.000 0.426 99 E N 6.033 125.931 120.200 -0.504 0.000 2.166 99 E HA 0.505 4.855 4.350 0.000 0.000 0.275 99 E C -1.684 174.647 176.600 -0.449 0.000 0.941 99 E CA -0.608 55.637 56.400 -0.258 0.000 0.784 99 E CB 1.262 30.962 29.700 -0.000 0.000 1.115 99 E HN 0.361 nan 8.360 nan 0.000 0.399 100 F N 3.588 123.499 119.950 -0.065 0.000 2.427 100 F HA 0.470 4.997 4.527 0.000 0.000 0.346 100 F C 0.465 176.239 175.800 -0.043 0.000 1.120 100 F CA -0.875 57.086 58.000 -0.065 0.000 1.033 100 F CB 1.281 40.243 39.000 -0.064 0.000 1.126 100 F HN 0.161 nan 8.300 nan 0.000 0.462 101 R N 1.859 122.418 120.500 0.097 0.000 2.439 101 R HA 0.249 4.589 4.340 0.000 0.000 0.310 101 R C -1.304 175.016 176.300 0.034 0.000 0.955 101 R CA -0.863 55.271 56.100 0.056 0.000 0.853 101 R CB 2.072 32.392 30.300 0.032 0.000 1.171 101 R HN 0.550 nan 8.270 nan 0.000 0.449 102 D N 1.107 121.521 120.400 0.023 0.000 2.264 102 D HA 0.214 4.854 4.640 0.000 0.000 0.249 102 D C -0.835 175.459 176.300 -0.009 0.000 1.070 102 D CA -0.113 53.882 54.000 -0.008 0.000 0.912 102 D CB 1.228 42.022 40.800 -0.010 0.000 1.193 102 D HN 0.365 nan 8.370 nan 0.000 0.427 103 C N 2.361 121.638 119.300 -0.038 0.000 2.698 103 C HA 0.596 5.056 4.460 0.000 0.000 0.309 103 C C -0.024 174.948 174.990 -0.029 0.000 1.186 103 C CA -0.628 58.385 59.018 -0.009 0.000 1.474 103 C CB 0.986 28.739 27.740 0.022 0.000 2.020 103 C HN 0.598 nan 8.230 nan 0.000 0.474 104 S N 2.942 118.652 115.700 0.016 0.000 2.564 104 S HA 0.450 4.920 4.470 0.000 0.000 0.278 104 S C 1.190 175.814 174.600 0.040 0.000 1.333 104 S CA 0.341 58.553 58.200 0.019 0.000 1.048 104 S CB 1.201 64.423 63.200 0.036 0.000 0.900 104 S HN 1.299 nan 8.310 nan 0.000 0.505 105 A N 3.657 126.497 122.820 0.034 0.000 1.978 105 A HA -0.156 4.164 4.320 0.000 0.000 0.220 105 A C 2.075 179.761 177.584 0.171 0.000 1.170 105 A CA 1.830 53.926 52.037 0.099 0.000 0.636 105 A CB -0.825 18.253 19.000 0.131 0.000 0.810 105 A HN 1.008 nan 8.150 nan 0.000 0.448 106 Q N -1.013 118.858 119.800 0.119 0.000 2.472 106 Q HA 0.008 4.348 4.340 0.000 0.000 0.208 106 Q C 0.243 176.310 176.000 0.112 0.000 0.958 106 Q CA 1.108 56.979 55.803 0.113 0.000 0.932 106 Q CB -0.132 28.651 28.738 0.075 0.000 1.007 106 Q HN 0.447 nan 8.270 nan 0.000 0.508 107 N N -0.183 118.593 118.700 0.126 0.000 2.279 107 N HA 0.224 4.964 4.740 0.000 0.000 0.226 107 N C -1.686 173.927 175.510 0.172 0.000 1.126 107 N CA 0.064 53.183 53.050 0.116 0.000 0.846 107 N CB 0.424 38.967 38.487 0.093 0.000 1.050 107 N HN 0.196 nan 8.380 nan 0.000 0.502 108 F N 0.401 120.382 119.950 0.052 0.000 2.581 108 F HA 0.653 5.180 4.527 0.001 0.000 0.311 108 F C -1.136 174.767 175.800 0.172 0.000 1.113 108 F CA -0.994 57.044 58.000 0.064 0.000 0.935 108 F CB 1.561 40.532 39.000 -0.048 0.000 1.232 108 F HN -0.133 nan 8.300 nan 0.000 0.445 109 A N 4.814 127.692 122.820 0.097 0.000 2.401 109 A HA 0.816 5.137 4.320 0.000 0.000 0.310 109 A C -2.185 175.638 177.584 0.399 0.000 1.075 109 A CA -0.591 51.590 52.037 0.240 0.000 0.746 109 A CB 1.248 20.291 19.000 0.070 0.000 1.277 109 A HN 0.787 nan 8.150 nan 0.000 0.425 110 F N 1.631 121.743 119.950 0.270 0.000 2.574 110 F HA 0.501 5.028 4.527 0.001 0.000 0.313 110 F C 0.738 176.620 175.800 0.136 0.000 1.130 110 F CA 0.427 58.585 58.000 0.262 0.000 0.936 110 F CB 2.015 41.259 39.000 0.407 0.000 1.219 110 F HN 0.911 nan 8.300 nan 0.000 0.445 111 S N 4.059 119.402 115.700 -0.595 0.000 3.587 111 S HA -0.161 4.309 4.470 0.000 0.000 0.337 111 S C 0.944 175.400 174.600 -0.239 0.000 1.119 111 S CA 1.671 59.521 58.200 -0.583 0.000 0.976 111 S CB -1.714 60.916 63.200 -0.949 0.000 0.922 111 S HN 2.511 nan 8.310 nan 0.000 0.503 112 G N -1.576 107.153 108.800 -0.119 0.000 2.157 112 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 112 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 112 G C -0.035 174.854 174.900 -0.019 0.000 0.979 112 G CA 0.393 45.458 45.100 -0.058 0.000 0.650 112 G HN 1.380 nan 8.290 nan 0.000 0.529 113 S N -0.558 115.147 115.700 0.009 0.000 2.569 113 S HA 0.716 5.186 4.470 0.000 0.000 0.280 113 S C 0.160 174.831 174.600 0.117 0.000 1.111 113 S CA -0.850 57.378 58.200 0.046 0.000 0.887 113 S CB 1.865 65.083 63.200 0.030 0.000 1.095 113 S HN 0.469 nan 8.310 nan 0.000 0.476 114 L N 1.917 123.210 121.223 0.117 0.000 2.461 114 L HA 0.207 4.548 4.340 0.000 0.000 0.272 114 L C 1.029 178.037 176.870 0.230 0.000 1.197 114 L CA -0.031 54.918 54.840 0.182 0.000 0.836 114 L CB 0.058 42.199 42.059 0.137 0.000 1.105 114 L HN 0.759 nan 8.230 nan 0.000 0.477 115 F N 0.955 121.007 119.950 0.170 0.000 2.186 115 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 115 F C 1.226 177.067 175.800 0.067 0.000 1.090 115 F CA 1.404 59.490 58.000 0.144 0.000 1.307 115 F CB 0.309 39.391 39.000 0.136 0.000 1.019 115 F HN 0.510 nan 8.300 nan 0.000 0.489 116 G N 0.000 108.942 108.800 0.237 0.000 5.446 116 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 116 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 116 G CA 0.000 45.178 45.100 0.129 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925