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 3gac_1_E 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 0.000 177.293 177.300 -0.012 0.000 1.155 2 P CA 0.000 63.050 63.100 -0.084 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 3 C N 0.321 119.626 119.300 0.008 0.000 2.369 3 C HA 0.678 5.139 4.460 0.001 0.000 0.322 3 C C -0.000 174.986 174.990 -0.006 0.000 1.258 3 C CA -0.628 58.418 59.018 0.047 0.000 1.487 3 C CB 0.857 28.672 27.740 0.125 0.000 2.165 3 C HN 0.782 nan 8.230 nan 0.000 0.483 4 C N 4.176 123.462 119.300 -0.022 0.000 2.335 4 C HA 0.493 4.953 4.460 0.001 0.000 0.318 4 C C -0.145 174.796 174.990 -0.082 0.000 1.150 4 C CA -0.261 58.710 59.018 -0.078 0.000 1.466 4 C CB -0.886 26.805 27.740 -0.081 0.000 2.024 4 C HN 0.961 nan 8.230 nan 0.000 0.429 5 E N 4.218 124.347 120.200 -0.118 0.000 2.081 5 E HA 0.357 4.708 4.350 0.001 0.000 0.281 5 E C -0.692 175.796 176.600 -0.187 0.000 0.986 5 E CA -0.373 55.965 56.400 -0.103 0.000 0.796 5 E CB 1.372 31.038 29.700 -0.057 0.000 1.085 5 E HN 0.594 nan 8.360 nan 0.000 0.398 6 L N 5.082 126.206 121.223 -0.164 0.000 2.264 6 L HA 0.435 4.776 4.340 0.001 0.000 0.289 6 L C -1.212 175.544 176.870 -0.191 0.000 1.044 6 L CA -0.155 54.541 54.840 -0.239 0.000 0.807 6 L CB 0.539 42.422 42.059 -0.293 0.000 1.192 6 L HN 0.478 nan 8.230 nan 0.000 0.425 7 I N 4.879 125.368 120.570 -0.135 0.000 2.389 7 I HA 0.515 4.685 4.170 0.001 0.000 0.288 7 I C -0.099 175.978 176.117 -0.066 0.000 0.999 7 I CA -0.275 61.009 61.300 -0.026 0.000 1.129 7 I CB 1.844 39.938 38.000 0.158 0.000 1.288 7 I HN 0.648 nan 8.210 nan 0.000 0.444 8 T N 2.960 117.461 114.554 -0.087 0.000 2.889 8 T HA 0.252 4.603 4.350 0.001 0.000 0.315 8 T C -0.062 174.665 174.700 0.044 0.000 1.291 8 T CA -0.741 61.324 62.100 -0.058 0.000 1.028 8 T CB 1.148 69.896 68.868 -0.200 0.000 1.235 8 T HN 0.693 nan 8.240 nan 0.000 0.491 9 N N 3.085 121.837 118.700 0.087 0.000 2.314 9 N HA 0.194 4.935 4.740 0.001 0.000 0.200 9 N C -0.011 175.680 175.510 0.301 0.000 1.135 9 N CA -0.135 52.962 53.050 0.078 0.000 0.835 9 N CB -0.339 38.182 38.487 0.057 0.000 0.989 9 N HN 0.565 nan 8.380 nan 0.000 0.478 10 I N 0.360 121.128 120.570 0.331 0.000 2.342 10 I HA 0.124 4.295 4.170 0.001 0.000 0.291 10 I C 0.098 176.454 176.117 0.397 0.000 1.010 10 I CA -0.674 60.818 61.300 0.320 0.000 1.308 10 I CB 1.357 39.480 38.000 0.204 0.000 1.400 10 I HN 0.007 nan 8.210 nan 0.000 0.488 11 S N 8.148 123.965 115.700 0.194 0.000 2.422 11 S HA 0.699 5.169 4.470 0.001 0.000 0.308 11 S C -0.522 174.027 174.600 -0.085 0.000 1.097 11 S CA -0.595 57.529 58.200 -0.127 0.000 1.099 11 S CB 0.082 63.142 63.200 -0.233 0.000 0.976 11 S HN 0.486 nan 8.310 nan 0.000 0.471 12 I N 1.968 122.445 120.570 -0.155 0.000 2.865 12 I HA 0.705 4.876 4.170 0.001 0.000 0.302 12 I C -2.839 173.141 176.117 -0.228 0.000 1.140 12 I CA -2.887 58.324 61.300 -0.147 0.000 1.021 12 I CB 1.419 39.369 38.000 -0.084 0.000 1.233 12 I HN 0.318 nan 8.210 nan 0.000 0.427 13 P HA 0.167 nan 4.420 nan 0.000 0.270 13 P C -0.193 176.997 177.300 -0.183 0.000 1.223 13 P CA -0.112 62.896 63.100 -0.153 0.000 0.785 13 P CB 0.534 32.176 31.700 -0.096 0.000 0.923 14 D N 0.793 121.097 120.400 -0.159 0.000 2.133 14 D HA -0.192 4.449 4.640 0.001 0.000 0.195 14 D C 1.393 177.619 176.300 -0.123 0.000 0.997 14 D CA 1.507 55.414 54.000 -0.155 0.000 0.840 14 D CB -0.453 40.287 40.800 -0.100 0.000 0.947 14 D HN 0.587 nan 8.370 nan 0.000 0.452 15 D N 0.797 121.147 120.400 -0.084 0.000 2.144 15 D HA -0.179 4.462 4.640 0.001 0.000 0.199 15 D C 1.530 177.801 176.300 -0.049 0.000 0.984 15 D CA 0.905 54.872 54.000 -0.054 0.000 0.834 15 D CB -0.141 40.637 40.800 -0.036 0.000 0.955 15 D HN 0.064 nan 8.370 nan 0.000 0.465 16 K N 0.956 121.319 120.400 -0.062 0.000 2.155 16 K HA 0.137 4.458 4.320 0.001 0.000 0.203 16 K C 2.294 178.863 176.600 -0.053 0.000 1.052 16 K CA 1.014 57.284 56.287 -0.028 0.000 0.948 16 K CB -0.614 31.872 32.500 -0.024 0.000 0.728 16 K HN 0.265 nan 8.250 nan 0.000 0.448 17 A N 1.834 124.540 122.820 -0.190 0.000 1.902 17 A HA -0.182 4.138 4.320 0.001 0.000 0.217 17 A C 2.168 179.702 177.584 -0.082 0.000 1.181 17 A CA 1.243 53.101 52.037 -0.298 0.000 0.623 17 A CB -0.309 18.255 19.000 -0.727 0.000 0.818 17 A HN 0.227 nan 8.150 nan 0.000 0.443 18 Q N 0.092 119.847 119.800 -0.074 0.000 2.096 18 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 18 Q C 1.792 177.778 176.000 -0.024 0.000 0.982 18 Q CA 1.622 57.408 55.803 -0.030 0.000 0.850 18 Q CB -0.554 28.168 28.738 -0.028 0.000 0.901 18 Q HN 0.674 nan 8.270 nan 0.000 0.422 19 N N 0.916 119.605 118.700 -0.019 0.000 2.120 19 N HA -0.122 4.619 4.740 0.001 0.000 0.188 19 N C 1.696 177.134 175.510 -0.120 0.000 1.024 19 N CA 1.508 54.551 53.050 -0.012 0.000 0.852 19 N CB -0.450 38.078 38.487 0.068 0.000 1.003 19 N HN 0.269 nan 8.380 nan 0.000 0.424 20 A N 1.247 123.973 122.820 -0.157 0.000 1.877 20 A HA -0.052 4.269 4.320 0.001 0.000 0.216 20 A C 2.368 179.834 177.584 -0.197 0.000 1.186 20 A CA 0.952 52.772 52.037 -0.362 0.000 0.620 20 A CB -0.805 18.136 19.000 -0.099 0.000 0.822 20 A HN 0.216 nan 8.150 nan 0.000 0.443 21 L N -0.691 120.498 121.223 -0.056 0.000 2.042 21 L HA -0.185 4.156 4.340 0.001 0.000 0.210 21 L C 2.928 179.766 176.870 -0.053 0.000 1.076 21 L CA 1.587 56.410 54.840 -0.029 0.000 0.749 21 L CB -0.557 41.518 42.059 0.026 0.000 0.893 21 L HN 0.512 nan 8.230 nan 0.000 0.432 22 S N -0.502 115.165 115.700 -0.055 0.000 2.370 22 S HA -0.189 4.281 4.470 0.001 0.000 0.226 22 S C 1.917 176.482 174.600 -0.058 0.000 1.033 22 S CA 1.340 59.513 58.200 -0.045 0.000 1.011 22 S CB -0.102 63.079 63.200 -0.031 0.000 0.852 22 S HN 0.378 nan 8.310 nan 0.000 0.457 23 E N 0.863 121.005 120.200 -0.097 0.000 2.106 23 E HA -0.048 4.303 4.350 0.001 0.000 0.192 23 E C 2.103 178.657 176.600 -0.076 0.000 0.984 23 E CA 0.961 57.308 56.400 -0.088 0.000 0.806 23 E CB -0.442 29.173 29.700 -0.141 0.000 0.750 23 E HN 0.608 nan 8.360 nan 0.000 0.458 24 I N 1.232 121.745 120.570 -0.094 0.000 2.226 24 I HA -0.261 3.910 4.170 0.001 0.000 0.245 24 I C 2.264 178.351 176.117 -0.051 0.000 1.100 24 I CA 1.157 62.414 61.300 -0.071 0.000 1.374 24 I CB -0.262 37.688 38.000 -0.084 0.000 1.057 24 I HN 0.073 nan 8.210 nan 0.000 0.413 25 E N 0.819 120.991 120.200 -0.046 0.000 2.085 25 E HA -0.254 4.096 4.350 0.001 0.000 0.194 25 E C 1.726 178.305 176.600 -0.036 0.000 0.994 25 E CA 1.600 57.978 56.400 -0.036 0.000 0.801 25 E CB -0.108 29.574 29.700 -0.030 0.000 0.743 25 E HN 0.464 nan 8.360 nan 0.000 0.453 26 D N 0.267 120.646 120.400 -0.036 0.000 2.117 26 D HA -0.128 4.512 4.640 0.001 0.000 0.197 26 D C 1.855 178.138 176.300 -0.028 0.000 0.987 26 D CA 1.298 55.278 54.000 -0.033 0.000 0.829 26 D CB -0.317 40.467 40.800 -0.027 0.000 0.961 26 D HN 0.188 nan 8.370 nan 0.000 0.460 27 A N 0.682 123.487 122.820 -0.025 0.000 1.877 27 A HA -0.128 4.193 4.320 0.001 0.000 0.216 27 A C 2.371 179.947 177.584 -0.013 0.000 1.186 27 A CA 0.899 52.927 52.037 -0.016 0.000 0.620 27 A CB -0.732 18.261 19.000 -0.012 0.000 0.822 27 A HN 0.183 nan 8.150 nan 0.000 0.443 28 I N -0.696 119.864 120.570 -0.016 0.000 2.179 28 I HA -0.238 3.932 4.170 0.001 0.000 0.242 28 I C 2.853 178.957 176.117 -0.023 0.000 1.088 28 I CA 1.579 62.872 61.300 -0.010 0.000 1.357 28 I CB -0.302 37.689 38.000 -0.015 0.000 1.051 28 I HN 0.414 nan 8.210 nan 0.000 0.409 29 S N 0.927 116.606 115.700 -0.036 0.000 2.370 29 S HA -0.201 4.270 4.470 0.001 0.000 0.226 29 S C 1.920 176.491 174.600 -0.048 0.000 1.033 29 S CA 1.773 59.941 58.200 -0.052 0.000 1.011 29 S CB -0.298 62.864 63.200 -0.064 0.000 0.852 29 S HN 0.395 nan 8.310 nan 0.000 0.457 30 N N 0.908 119.586 118.700 -0.037 0.000 2.058 30 N HA -0.055 4.685 4.740 0.001 0.000 0.191 30 N C 1.841 177.333 175.510 -0.030 0.000 1.037 30 N CA 1.622 54.653 53.050 -0.033 0.000 0.848 30 N CB -0.883 37.589 38.487 -0.025 0.000 1.021 30 N HN 0.304 nan 8.380 nan 0.000 0.422 31 V N 1.603 121.502 119.914 -0.024 0.000 2.307 31 V HA -0.096 4.025 4.120 0.001 0.000 0.245 31 V C 2.240 178.315 176.094 -0.030 0.000 1.045 31 V CA 1.124 63.409 62.300 -0.024 0.000 1.024 31 V CB -0.430 31.385 31.823 -0.015 0.000 0.651 31 V HN 0.239 nan 8.190 nan 0.000 0.449 32 L N 0.419 121.626 121.223 -0.028 0.000 2.478 32 L HA 0.216 4.557 4.340 0.001 0.000 0.223 32 L C 1.690 178.536 176.870 -0.041 0.000 1.140 32 L CA 0.852 55.672 54.840 -0.033 0.000 0.842 32 L CB -0.833 41.210 42.059 -0.026 0.000 0.953 32 L HN 0.602 nan 8.230 nan 0.000 0.452 33 G N 1.460 110.233 108.800 -0.044 0.000 2.273 33 G HA2 -0.291 3.669 3.960 0.001 0.000 0.280 33 G HA3 -0.291 3.669 3.960 0.001 0.000 0.280 33 G C -0.005 174.857 174.900 -0.063 0.000 1.047 33 G CA 0.266 45.335 45.100 -0.051 0.000 0.869 33 G HN 0.413 nan 8.290 nan 0.000 0.502 34 K N 0.674 121.030 120.400 -0.073 0.000 2.324 34 K HA 0.531 4.852 4.320 0.001 0.000 0.253 34 K C -2.377 174.115 176.600 -0.181 0.000 0.932 34 K CA -2.161 54.066 56.287 -0.100 0.000 0.799 34 K CB 2.915 35.398 32.500 -0.030 0.000 1.154 34 K HN 0.040 nan 8.250 nan 0.000 0.425 35 P HA -0.017 nan 4.420 nan 0.000 0.272 35 P C 0.807 177.936 177.300 -0.285 0.000 1.230 35 P CA -0.302 62.582 63.100 -0.360 0.000 0.788 35 P CB 0.807 32.178 31.700 -0.548 0.000 0.949 36 V N 1.879 121.687 119.914 -0.177 0.000 2.469 36 V HA -0.281 3.840 4.120 0.001 0.000 0.251 36 V C 2.668 178.711 176.094 -0.085 0.000 1.064 36 V CA 2.527 64.766 62.300 -0.100 0.000 1.066 36 V CB -1.770 30.013 31.823 -0.067 0.000 0.667 36 V HN 0.687 nan 8.190 nan 0.000 0.461 37 A N -0.701 122.029 122.820 -0.149 0.000 1.997 37 A HA -0.246 4.075 4.320 0.001 0.000 0.221 37 A C 1.860 179.503 177.584 0.099 0.000 1.172 37 A CA 2.126 54.117 52.037 -0.077 0.000 0.645 37 A CB -0.614 18.287 19.000 -0.166 0.000 0.813 37 A HN 0.636 nan 8.150 nan 0.000 0.454 38 Y N -1.175 119.071 120.300 -0.089 0.000 2.458 38 Y HA 0.429 4.980 4.550 0.002 0.000 0.256 38 Y C 0.376 176.227 175.900 -0.081 0.000 1.159 38 Y CA -1.477 56.548 58.100 -0.124 0.000 1.261 38 Y CB -0.407 37.943 38.460 -0.183 0.000 1.119 38 Y HN 0.137 nan 8.280 nan 0.000 0.524 39 I N 1.645 122.264 120.570 0.081 0.000 2.321 39 I HA 0.205 4.375 4.170 0.001 0.000 0.291 39 I C 0.085 176.235 176.117 0.055 0.000 0.998 39 I CA -0.540 60.787 61.300 0.044 0.000 1.227 39 I CB 1.191 39.194 38.000 0.005 0.000 1.368 39 I HN -0.054 nan 8.210 nan 0.000 0.466 40 M N 7.005 126.644 119.600 0.066 0.000 2.318 40 M HA 0.489 4.969 4.480 0.001 0.000 0.347 40 M C -0.541 175.784 176.300 0.041 0.000 1.175 40 M CA 0.163 55.506 55.300 0.071 0.000 1.075 40 M CB 1.375 34.041 32.600 0.109 0.000 1.614 40 M HN 0.702 nan 8.290 nan 0.000 0.456 41 S N 3.933 119.655 115.700 0.037 0.000 2.588 41 S HA 0.783 5.254 4.470 0.001 0.000 0.275 41 S C -1.295 173.328 174.600 0.038 0.000 1.130 41 S CA -0.912 57.300 58.200 0.020 0.000 0.855 41 S CB 2.177 65.380 63.200 0.005 0.000 1.116 41 S HN 0.816 nan 8.310 nan 0.000 0.472 42 N N -0.425 118.295 118.700 0.034 0.000 2.331 42 N HA 0.398 5.139 4.740 0.001 0.000 0.280 42 N C -2.423 173.143 175.510 0.094 0.000 1.155 42 N CA -0.506 52.586 53.050 0.070 0.000 0.822 42 N CB 1.767 40.290 38.487 0.060 0.000 1.619 42 N HN 0.798 nan 8.380 nan 0.000 0.476 43 Y N 1.590 121.897 120.300 0.012 0.000 2.478 43 Y HA 0.327 4.877 4.550 0.001 0.000 0.329 43 Y C -0.888 175.048 175.900 0.060 0.000 0.967 43 Y CA -0.734 57.381 58.100 0.025 0.000 1.255 43 Y CB 0.770 39.242 38.460 0.020 0.000 1.103 43 Y HN 0.435 nan 8.280 nan 0.000 0.497 44 D N 5.408 125.887 120.400 0.132 0.000 2.443 44 D HA 0.035 4.676 4.640 0.001 0.000 0.221 44 D C -1.208 175.209 176.300 0.194 0.000 1.097 44 D CA -0.219 53.879 54.000 0.163 0.000 0.865 44 D CB 0.131 40.981 40.800 0.082 0.000 1.034 44 D HN 0.506 nan 8.370 nan 0.000 0.511 45 Y N 3.870 124.290 120.300 0.199 0.000 2.587 45 Y HA 0.212 4.763 4.550 0.001 0.000 0.344 45 Y C -0.523 175.442 175.900 0.108 0.000 1.061 45 Y CA 0.131 58.342 58.100 0.184 0.000 1.370 45 Y CB 0.400 38.985 38.460 0.209 0.000 1.163 45 Y HN 0.230 nan 8.280 nan 0.000 0.527 46 Q N 7.145 126.718 119.800 -0.379 0.000 2.558 46 Q HA 0.104 4.444 4.340 0.001 0.000 0.252 46 Q C 0.748 176.482 176.000 -0.444 0.000 1.015 46 Q CA -0.411 55.192 55.803 -0.334 0.000 0.720 46 Q CB 1.371 30.046 28.738 -0.105 0.000 1.215 46 Q HN 0.912 nan 8.270 nan 0.000 0.500 47 K N 0.026 120.046 120.400 -0.632 0.000 2.280 47 K HA -0.049 4.271 4.320 0.001 0.000 0.202 47 K C 0.633 177.140 176.600 -0.155 0.000 1.047 47 K CA 1.057 57.092 56.287 -0.420 0.000 0.942 47 K CB 0.359 32.699 32.500 -0.268 0.000 0.739 47 K HN 0.107 nan 8.250 nan 0.000 0.457 48 N N 0.974 119.599 118.700 -0.125 0.000 2.322 48 N HA 0.038 4.779 4.740 0.001 0.000 0.194 48 N C -0.295 175.185 175.510 -0.049 0.000 1.126 48 N CA -0.163 52.848 53.050 -0.064 0.000 0.845 48 N CB 0.126 38.583 38.487 -0.051 0.000 0.976 48 N HN 0.147 nan 8.380 nan 0.000 0.475 49 L N 1.730 122.926 121.223 -0.045 0.000 2.490 49 L HA 0.065 4.406 4.340 0.001 0.000 0.274 49 L C 0.117 176.971 176.870 -0.026 0.000 1.201 49 L CA 0.567 55.401 54.840 -0.010 0.000 0.869 49 L CB 0.246 42.341 42.059 0.060 0.000 1.123 49 L HN -0.024 nan 8.230 nan 0.000 0.484 50 R N 4.797 125.249 120.500 -0.080 0.000 2.750 50 R HA 0.623 4.963 4.340 0.001 0.000 0.281 50 R C -1.579 174.574 176.300 -0.245 0.000 0.972 50 R CA -0.637 55.389 56.100 -0.124 0.000 0.912 50 R CB 2.087 32.325 30.300 -0.103 0.000 1.187 50 R HN 0.615 nan 8.270 nan 0.000 0.464 51 F N 0.373 120.032 119.950 -0.485 0.000 2.596 51 F HA 0.205 4.733 4.527 0.001 0.000 0.311 51 F C 0.143 175.742 175.800 -0.335 0.000 1.116 51 F CA -0.378 57.248 58.000 -0.624 0.000 0.957 51 F CB 2.203 40.468 39.000 -1.224 0.000 1.250 51 F HN 0.632 nan 8.300 nan 0.000 0.444 52 S N 3.888 118.965 115.700 -1.038 0.000 3.641 52 S HA -0.160 4.310 4.470 0.001 0.000 0.346 52 S C 0.872 175.258 174.600 -0.357 0.000 1.074 52 S CA 1.698 59.448 58.200 -0.750 0.000 1.026 52 S CB -1.775 60.958 63.200 -0.778 0.000 0.908 52 S HN 2.585 nan 8.310 nan 0.000 0.479 53 G N -0.837 107.799 108.800 -0.273 0.000 2.148 53 G HA2 -0.208 3.753 3.960 0.001 0.000 0.254 53 G HA3 -0.208 3.753 3.960 0.001 0.000 0.254 53 G C 0.152 174.981 174.900 -0.119 0.000 0.981 53 G CA 1.028 46.030 45.100 -0.164 0.000 0.670 53 G HN 2.311 nan 8.290 nan 0.000 0.528 54 S N -1.694 113.935 115.700 -0.119 0.000 2.618 54 S HA 0.669 5.140 4.470 0.001 0.000 0.277 54 S C 0.304 174.878 174.600 -0.043 0.000 1.138 54 S CA -0.386 57.775 58.200 -0.066 0.000 0.844 54 S CB 1.676 64.848 63.200 -0.046 0.000 1.127 54 S HN -0.008 nan 8.310 nan 0.000 0.474 55 N N 1.107 119.798 118.700 -0.015 0.000 2.314 55 N HA 0.145 4.886 4.740 0.001 0.000 0.200 55 N C -0.006 175.529 175.510 0.042 0.000 1.135 55 N CA 0.030 53.084 53.050 0.007 0.000 0.835 55 N CB 0.037 38.529 38.487 0.007 0.000 0.989 55 N HN 0.705 nan 8.380 nan 0.000 0.478 56 E N 0.410 120.640 120.200 0.050 0.000 2.418 56 E HA 0.106 4.456 4.350 0.001 0.000 0.261 56 E C 0.414 177.089 176.600 0.125 0.000 1.070 56 E CA -0.253 56.194 56.400 0.078 0.000 0.931 56 E CB 0.764 30.509 29.700 0.074 0.000 0.954 56 E HN 0.209 nan 8.360 nan 0.000 0.439 57 G N 2.575 111.448 108.800 0.122 0.000 2.138 57 G HA2 -0.042 3.919 3.960 0.001 0.000 0.244 57 G HA3 -0.042 3.919 3.960 0.001 0.000 0.244 57 G C -0.914 174.099 174.900 0.189 0.000 1.166 57 G CA 0.552 45.735 45.100 0.138 0.000 0.902 57 G HN 0.460 nan 8.290 nan 0.000 0.460 58 Y N 1.238 121.547 120.300 0.015 0.000 2.558 58 Y HA 0.501 5.052 4.550 0.001 0.000 0.333 58 Y C -0.870 174.997 175.900 -0.056 0.000 1.125 58 Y CA -1.387 56.691 58.100 -0.037 0.000 1.039 58 Y CB 1.313 39.754 38.460 -0.031 0.000 1.331 58 Y HN 0.663 nan 8.280 nan 0.000 0.456 59 C N 5.436 124.148 119.300 -0.979 0.000 2.482 59 C HA 0.644 5.104 4.460 0.001 0.000 0.317 59 C C -1.276 173.130 174.990 -0.973 0.000 1.197 59 C CA -0.867 57.704 59.018 -0.745 0.000 1.432 59 C CB 0.436 27.921 27.740 -0.425 0.000 2.062 59 C HN 0.687 nan 8.230 nan 0.000 0.471 60 F N 3.171 122.754 119.950 -0.613 0.000 2.493 60 F HA 0.786 5.314 4.527 0.001 0.000 0.329 60 F C -0.798 174.876 175.800 -0.211 0.000 1.126 60 F CA -0.683 57.133 58.000 -0.305 0.000 0.937 60 F CB 1.091 40.082 39.000 -0.015 0.000 1.146 60 F HN 0.371 nan 8.300 nan 0.000 0.442 61 V N 6.874 126.229 119.914 -0.932 0.000 2.495 61 V HA 0.527 4.648 4.120 0.001 0.000 0.298 61 V C -0.577 174.825 176.094 -1.153 0.000 1.031 61 V CA -0.876 60.917 62.300 -0.846 0.000 0.871 61 V CB 1.772 33.284 31.823 -0.518 0.000 0.988 61 V HN 0.765 nan 8.190 nan 0.000 0.432 62 R N 4.076 124.081 120.500 -0.825 0.000 2.337 62 R HA 0.606 4.947 4.340 0.001 0.000 0.319 62 R C -1.646 174.453 176.300 -0.335 0.000 0.954 62 R CA -0.702 55.070 56.100 -0.547 0.000 0.840 62 R CB 1.293 31.424 30.300 -0.280 0.000 1.164 62 R HN 0.587 nan 8.270 nan 0.000 0.472 63 L N 4.066 125.079 121.223 -0.351 0.000 2.280 63 L HA 0.458 4.799 4.340 0.001 0.000 0.287 63 L C -1.098 175.726 176.870 -0.077 0.000 1.023 63 L CA 0.188 54.900 54.840 -0.212 0.000 0.819 63 L CB 1.978 43.882 42.059 -0.259 0.000 1.212 63 L HN 0.571 nan 8.230 nan 0.000 0.420 64 T N 3.352 117.891 114.554 -0.024 0.000 2.797 64 T HA 0.648 4.999 4.350 0.001 0.000 0.279 64 T C -0.660 174.032 174.700 -0.013 0.000 0.991 64 T CA -0.510 61.602 62.100 0.020 0.000 0.979 64 T CB 1.345 70.257 68.868 0.073 0.000 0.943 64 T HN 0.607 nan 8.240 nan 0.000 0.444 65 S N 1.942 117.629 115.700 -0.022 0.000 2.541 65 S HA 0.565 5.036 4.470 0.001 0.000 0.271 65 S C -0.874 173.664 174.600 -0.103 0.000 1.133 65 S CA -0.803 57.348 58.200 -0.081 0.000 0.876 65 S CB 0.719 63.900 63.200 -0.033 0.000 1.105 65 S HN 0.615 nan 8.310 nan 0.000 0.470 66 I N 4.401 124.860 120.570 -0.185 0.000 2.311 66 I HA 0.467 4.637 4.170 0.001 0.000 0.297 66 I C 1.052 177.101 176.117 -0.114 0.000 1.131 66 I CA 0.490 61.696 61.300 -0.158 0.000 1.289 66 I CB -0.416 37.437 38.000 -0.246 0.000 1.446 66 I HN 0.979 nan 8.210 nan 0.000 0.524 67 G N 3.834 112.594 108.800 -0.066 0.000 2.795 67 G HA2 0.116 4.077 3.960 0.001 0.000 0.664 67 G HA3 0.116 4.077 3.960 0.001 0.000 0.664 67 G C 0.557 175.428 174.900 -0.049 0.000 1.381 67 G CA -0.319 44.749 45.100 -0.053 0.000 0.853 67 G HN 1.350 nan 8.290 nan 0.000 0.545 68 G N -1.681 107.092 108.800 -0.046 0.000 2.162 68 G HA2 -0.091 3.870 3.960 0.001 0.000 0.260 68 G HA3 -0.091 3.870 3.960 0.001 0.000 0.260 68 G C 0.443 175.311 174.900 -0.053 0.000 0.976 68 G CA 0.748 45.819 45.100 -0.048 0.000 0.655 68 G HN 1.652 nan 8.290 nan 0.000 0.533 69 I N 2.163 122.708 120.570 -0.043 0.000 2.281 69 I HA 0.384 4.555 4.170 0.001 0.000 0.293 69 I C 0.323 176.389 176.117 -0.086 0.000 1.085 69 I CA -0.413 60.854 61.300 -0.055 0.000 1.257 69 I CB -0.423 37.582 38.000 0.008 0.000 1.430 69 I HN 0.541 nan 8.210 nan 0.000 0.489 70 N N 4.037 122.651 118.700 -0.144 0.000 2.927 70 N HA 0.336 5.076 4.740 0.001 0.000 0.248 70 N C 0.391 175.793 175.510 -0.179 0.000 1.443 70 N CA -1.010 51.964 53.050 -0.128 0.000 0.870 70 N CB 1.219 39.652 38.487 -0.090 0.000 1.444 70 N HN 0.205 nan 8.380 nan 0.000 0.519 71 R N -0.049 120.369 120.500 -0.136 0.000 2.094 71 R HA -0.157 4.184 4.340 0.001 0.000 0.239 71 R C 1.684 177.894 176.300 -0.151 0.000 1.137 71 R CA 2.375 58.391 56.100 -0.140 0.000 0.943 71 R CB -0.631 29.617 30.300 -0.088 0.000 0.850 71 R HN 0.649 nan 8.270 nan 0.000 0.433 72 S N 0.076 115.706 115.700 -0.116 0.000 2.353 72 S HA -0.143 4.328 4.470 0.001 0.000 0.222 72 S C 1.624 176.149 174.600 -0.124 0.000 1.035 72 S CA 1.696 59.837 58.200 -0.099 0.000 1.025 72 S CB -0.333 62.824 63.200 -0.072 0.000 0.902 72 S HN 0.453 nan 8.310 nan 0.000 0.440 73 N N 2.167 120.778 118.700 -0.148 0.000 2.084 73 N HA -0.022 4.719 4.740 0.001 0.000 0.190 73 N C 1.505 176.851 175.510 -0.273 0.000 1.030 73 N CA 1.348 54.302 53.050 -0.160 0.000 0.849 73 N CB -0.984 37.421 38.487 -0.136 0.000 1.012 73 N HN 0.432 nan 8.380 nan 0.000 0.423 74 N N 0.263 118.666 118.700 -0.496 0.000 2.069 74 N HA -0.110 4.631 4.740 0.001 0.000 0.191 74 N C 1.762 176.976 175.510 -0.495 0.000 1.031 74 N CA 0.888 53.317 53.050 -1.035 0.000 0.852 74 N CB -0.779 37.017 38.487 -1.151 0.000 1.018 74 N HN 0.136 nan 8.380 nan 0.000 0.423 75 S N -0.134 115.410 115.700 -0.260 0.000 2.368 75 S HA -0.121 4.350 4.470 0.001 0.000 0.225 75 S C 2.136 176.706 174.600 -0.049 0.000 1.030 75 S CA 1.661 59.798 58.200 -0.106 0.000 0.999 75 S CB -0.508 62.643 63.200 -0.081 0.000 0.844 75 S HN 0.372 nan 8.310 nan 0.000 0.459 76 S N 0.467 116.130 115.700 -0.062 0.000 2.356 76 S HA 0.029 4.499 4.470 0.001 0.000 0.223 76 S C 1.866 176.475 174.600 0.015 0.000 1.032 76 S CA 1.374 59.559 58.200 -0.024 0.000 1.005 76 S CB -0.533 62.646 63.200 -0.035 0.000 0.867 76 S HN 0.569 nan 8.310 nan 0.000 0.449 77 L N 0.965 122.212 121.223 0.039 0.000 2.141 77 L HA 0.007 4.348 4.340 0.001 0.000 0.209 77 L C 2.889 179.865 176.870 0.178 0.000 1.094 77 L CA 0.981 55.896 54.840 0.125 0.000 0.763 77 L CB -0.613 41.584 42.059 0.231 0.000 0.908 77 L HN 0.417 nan 8.230 nan 0.000 0.437 78 A N 0.061 123.024 122.820 0.238 0.000 1.902 78 A HA -0.299 4.022 4.320 0.001 0.000 0.217 78 A C 1.954 179.593 177.584 0.091 0.000 1.181 78 A CA 2.201 54.361 52.037 0.206 0.000 0.623 78 A CB -0.627 18.504 19.000 0.217 0.000 0.818 78 A HN 0.443 nan 8.150 nan 0.000 0.443 79 D N -0.651 119.787 120.400 0.063 0.000 2.084 79 D HA -0.147 4.494 4.640 0.001 0.000 0.194 79 D C 1.958 178.277 176.300 0.031 0.000 0.990 79 D CA 1.806 55.829 54.000 0.039 0.000 0.826 79 D CB -0.128 40.687 40.800 0.025 0.000 0.971 79 D HN 0.452 nan 8.370 nan 0.000 0.453 80 K N -0.255 120.163 120.400 0.030 0.000 2.026 80 K HA -0.049 4.272 4.320 0.001 0.000 0.208 80 K C 2.373 178.981 176.600 0.014 0.000 1.048 80 K CA 1.163 57.462 56.287 0.021 0.000 0.929 80 K CB -0.149 32.361 32.500 0.017 0.000 0.713 80 K HN 0.254 nan 8.250 nan 0.000 0.439 81 I N 0.899 121.475 120.570 0.010 0.000 2.226 81 I HA -0.260 3.910 4.170 0.001 0.000 0.245 81 I C 2.120 178.220 176.117 -0.028 0.000 1.100 81 I CA 1.231 62.517 61.300 -0.023 0.000 1.374 81 I CB -0.487 37.482 38.000 -0.052 0.000 1.057 81 I HN 0.205 nan 8.210 nan 0.000 0.413 82 T N 0.586 115.132 114.554 -0.014 0.000 2.746 82 T HA -0.186 4.165 4.350 0.001 0.000 0.267 82 T C 1.919 176.620 174.700 0.003 0.000 1.039 82 T CA 1.324 63.415 62.100 -0.015 0.000 1.142 82 T CB -0.152 68.718 68.868 0.004 0.000 0.866 82 T HN 0.288 nan 8.240 nan 0.000 0.444 83 K N 0.519 120.929 120.400 0.017 0.000 2.057 83 K HA 0.044 4.365 4.320 0.001 0.000 0.207 83 K C 2.195 178.826 176.600 0.052 0.000 1.049 83 K CA 1.073 57.378 56.287 0.030 0.000 0.931 83 K CB -0.308 32.210 32.500 0.029 0.000 0.714 83 K HN 0.316 nan 8.250 nan 0.000 0.440 84 I N 1.067 121.667 120.570 0.050 0.000 2.208 84 I HA -0.314 3.857 4.170 0.001 0.000 0.245 84 I C 2.100 178.289 176.117 0.120 0.000 1.097 84 I CA 1.277 62.634 61.300 0.095 0.000 1.363 84 I CB -0.269 37.735 38.000 0.006 0.000 1.051 84 I HN 0.123 nan 8.210 nan 0.000 0.413 85 L N -0.286 120.959 121.223 0.037 0.000 2.046 85 L HA -0.193 4.147 4.340 0.001 0.000 0.208 85 L C 2.691 179.593 176.870 0.054 0.000 1.077 85 L CA 1.232 56.088 54.840 0.026 0.000 0.747 85 L CB -0.587 41.442 42.059 -0.051 0.000 0.896 85 L HN 0.168 nan 8.230 nan 0.000 0.432 86 S N -0.388 115.335 115.700 0.039 0.000 2.368 86 S HA -0.208 4.262 4.470 0.001 0.000 0.225 86 S C 1.784 176.411 174.600 0.045 0.000 1.030 86 S CA 1.593 59.814 58.200 0.036 0.000 0.999 86 S CB -0.506 62.709 63.200 0.026 0.000 0.844 86 S HN 0.472 nan 8.310 nan 0.000 0.459 87 N N 0.305 119.042 118.700 0.062 0.000 2.084 87 N HA -0.160 4.581 4.740 0.001 0.000 0.190 87 N C 1.585 177.074 175.510 -0.035 0.000 1.030 87 N CA 1.141 54.201 53.050 0.017 0.000 0.849 87 N CB -0.118 38.393 38.487 0.038 0.000 1.012 87 N HN 0.519 nan 8.380 nan 0.000 0.423 88 H N -0.791 118.291 119.070 0.019 0.000 2.497 88 H HA 0.061 4.618 4.556 0.001 0.000 0.282 88 H C 1.025 176.381 175.328 0.046 0.000 1.003 88 H CA 0.615 56.682 56.048 0.031 0.000 1.307 88 H CB 0.670 30.456 29.762 0.041 0.000 1.437 88 H HN 0.208 nan 8.280 nan 0.000 0.544 89 L N -1.106 120.211 121.223 0.156 0.000 2.701 89 L HA 0.241 4.582 4.340 0.001 0.000 0.238 89 L C 1.666 178.584 176.870 0.079 0.000 1.106 89 L CA 0.861 55.776 54.840 0.125 0.000 0.898 89 L CB 0.533 42.664 42.059 0.121 0.000 1.188 89 L HN 0.371 nan 8.230 nan 0.000 0.508 90 G N -0.072 108.762 108.800 0.056 0.000 2.162 90 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 90 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 90 G C 0.484 175.408 174.900 0.041 0.000 0.976 90 G CA 0.384 45.508 45.100 0.041 0.000 0.655 90 G HN 0.187 nan 8.290 nan 0.000 0.533 91 V N 0.810 120.746 119.914 0.036 0.000 2.655 91 V HA 0.370 4.491 4.120 0.001 0.000 0.300 91 V C 1.070 177.179 176.094 0.025 0.000 1.044 91 V CA 0.002 62.318 62.300 0.026 0.000 1.095 91 V CB 0.630 32.444 31.823 -0.015 0.000 0.952 91 V HN 0.344 nan 8.190 nan 0.000 0.485 92 K N 7.527 127.950 120.400 0.040 0.000 2.401 92 K HA 0.170 4.491 4.320 0.001 0.000 0.278 92 K C -1.687 174.933 176.600 0.034 0.000 1.018 92 K CA -1.035 55.279 56.287 0.045 0.000 0.981 92 K CB 0.622 33.162 32.500 0.067 0.000 0.933 92 K HN 0.498 nan 8.250 nan 0.000 0.477 93 P HA -0.177 nan 4.420 nan 0.000 0.216 93 P C 0.377 177.708 177.300 0.051 0.000 1.150 93 P CA 1.370 64.489 63.100 0.032 0.000 0.843 93 P CB 0.200 31.924 31.700 0.040 0.000 0.787 94 R N -0.793 119.756 120.500 0.082 0.000 2.346 94 R HA 0.071 4.411 4.340 0.001 0.000 0.199 94 R C 0.930 177.337 176.300 0.179 0.000 1.015 94 R CA 0.410 56.590 56.100 0.134 0.000 1.058 94 R CB -0.165 30.218 30.300 0.137 0.000 0.921 94 R HN 0.212 nan 8.270 nan 0.000 0.475 95 R N 0.329 120.888 120.500 0.099 0.000 2.748 95 R HA 0.225 4.565 4.340 0.001 0.000 0.395 95 R C -1.073 175.105 176.300 -0.203 0.000 1.128 95 R CA -0.106 56.051 56.100 0.095 0.000 1.042 95 R CB 1.420 31.868 30.300 0.248 0.000 1.392 95 R HN -0.111 nan 8.270 nan 0.000 0.582 96 V N 1.562 121.338 119.914 -0.229 0.000 2.483 96 V HA 0.355 4.475 4.120 0.001 0.000 0.297 96 V C -0.933 175.111 176.094 -0.084 0.000 1.027 96 V CA -0.897 61.226 62.300 -0.295 0.000 0.855 96 V CB 1.801 33.532 31.823 -0.154 0.000 0.995 96 V HN 0.130 nan 8.190 nan 0.000 0.424 97 Y N 4.630 124.761 120.300 -0.282 0.000 2.387 97 Y HA 0.695 5.246 4.550 0.001 0.000 0.336 97 Y C 0.052 175.889 175.900 -0.105 0.000 1.067 97 Y CA -1.822 56.251 58.100 -0.044 0.000 1.114 97 Y CB 1.966 40.547 38.460 0.200 0.000 1.208 97 Y HN 0.466 nan 8.280 nan 0.000 0.458 98 I N 2.951 123.516 120.570 -0.009 0.000 2.478 98 I HA 0.277 4.448 4.170 0.001 0.000 0.287 98 I C -0.477 175.447 176.117 -0.322 0.000 1.042 98 I CA -0.749 60.367 61.300 -0.306 0.000 1.067 98 I CB 2.187 39.969 38.000 -0.363 0.000 1.233 98 I HN 0.467 nan 8.210 nan 0.000 0.431 99 E N 6.076 126.020 120.200 -0.425 0.000 2.166 99 E HA 0.496 4.846 4.350 0.001 0.000 0.275 99 E C -1.647 174.694 176.600 -0.432 0.000 0.941 99 E CA -0.620 55.646 56.400 -0.225 0.000 0.784 99 E CB 1.287 31.018 29.700 0.053 0.000 1.115 99 E HN 0.343 nan 8.360 nan 0.000 0.399 100 F N 3.465 123.395 119.950 -0.034 0.000 2.427 100 F HA 0.471 4.999 4.527 0.001 0.000 0.346 100 F C 0.509 176.302 175.800 -0.011 0.000 1.120 100 F CA -0.799 57.180 58.000 -0.035 0.000 1.033 100 F CB 1.274 40.253 39.000 -0.036 0.000 1.126 100 F HN 0.164 nan 8.300 nan 0.000 0.462 101 R N 1.730 122.312 120.500 0.136 0.000 2.513 101 R HA 0.261 4.602 4.340 0.001 0.000 0.301 101 R C -1.463 174.886 176.300 0.083 0.000 0.968 101 R CA -0.900 55.258 56.100 0.096 0.000 0.872 101 R CB 2.203 32.546 30.300 0.071 0.000 1.177 101 R HN 0.552 nan 8.270 nan 0.000 0.444 102 D N 1.028 121.470 120.400 0.069 0.000 2.210 102 D HA 0.258 4.899 4.640 0.001 0.000 0.249 102 D C -0.932 175.400 176.300 0.053 0.000 1.062 102 D CA -0.137 53.890 54.000 0.045 0.000 0.891 102 D CB 1.228 42.047 40.800 0.032 0.000 1.186 102 D HN 0.381 nan 8.370 nan 0.000 0.432 103 C N 2.699 122.025 119.300 0.043 0.000 2.609 103 C HA 0.632 5.092 4.460 0.001 0.000 0.313 103 C C -0.084 174.946 174.990 0.067 0.000 1.175 103 C CA -0.641 58.427 59.018 0.082 0.000 1.434 103 C CB 0.823 28.651 27.740 0.147 0.000 2.005 103 C HN 0.600 nan 8.230 nan 0.000 0.471 104 S N 3.228 118.983 115.700 0.091 0.000 2.564 104 S HA 0.439 4.909 4.470 0.001 0.000 0.278 104 S C 1.233 175.914 174.600 0.134 0.000 1.333 104 S CA 0.347 58.597 58.200 0.084 0.000 1.048 104 S CB 1.161 64.406 63.200 0.076 0.000 0.900 104 S HN 1.363 nan 8.310 nan 0.000 0.505 105 A N 3.832 126.719 122.820 0.112 0.000 1.978 105 A HA -0.150 4.170 4.320 0.001 0.000 0.220 105 A C 2.081 179.798 177.584 0.222 0.000 1.170 105 A CA 1.814 53.964 52.037 0.188 0.000 0.636 105 A CB -0.804 18.269 19.000 0.121 0.000 0.810 105 A HN 0.952 nan 8.150 nan 0.000 0.448 106 Q N -0.551 119.335 119.800 0.143 0.000 2.291 106 Q HA -0.113 4.228 4.340 0.001 0.000 0.205 106 Q C 0.273 176.340 176.000 0.111 0.000 0.970 106 Q CA 1.097 56.967 55.803 0.111 0.000 0.876 106 Q CB 0.002 28.784 28.738 0.074 0.000 0.935 106 Q HN 0.603 nan 8.270 nan 0.000 0.455 107 N N -0.527 118.261 118.700 0.147 0.000 2.321 107 N HA 0.143 4.883 4.740 0.001 0.000 0.242 107 N C -1.551 174.078 175.510 0.199 0.000 1.141 107 N CA 0.143 53.272 53.050 0.132 0.000 0.864 107 N CB 0.538 39.096 38.487 0.119 0.000 1.100 107 N HN 0.071 nan 8.380 nan 0.000 0.510 108 F N 0.624 120.614 119.950 0.066 0.000 2.588 108 F HA 0.604 5.131 4.527 0.001 0.000 0.318 108 F C -1.101 174.659 175.800 -0.067 0.000 1.155 108 F CA -0.948 57.092 58.000 0.066 0.000 0.967 108 F CB 1.386 40.507 39.000 0.202 0.000 1.236 108 F HN -0.113 nan 8.300 nan 0.000 0.455 109 A N 5.221 127.878 122.820 -0.271 0.000 2.356 109 A HA 0.829 5.150 4.320 0.001 0.000 0.323 109 A C -2.068 175.354 177.584 -0.271 0.000 1.119 109 A CA -0.611 51.258 52.037 -0.280 0.000 0.790 109 A CB 1.163 20.028 19.000 -0.224 0.000 1.273 109 A HN 0.801 nan 8.150 nan 0.000 0.452 110 F N 1.546 121.183 119.950 -0.522 0.000 2.573 110 F HA 0.474 5.001 4.527 0.001 0.000 0.316 110 F C 0.728 176.393 175.800 -0.225 0.000 1.148 110 F CA 0.393 58.170 58.000 -0.372 0.000 0.940 110 F CB 1.930 40.594 39.000 -0.562 0.000 1.214 110 F HN 0.940 nan 8.300 nan 0.000 0.448 111 S N 4.207 119.461 115.700 -0.743 0.000 3.533 111 S HA -0.169 4.302 4.470 0.001 0.000 0.347 111 S C 0.951 175.335 174.600 -0.361 0.000 1.101 111 S CA 1.742 59.540 58.200 -0.669 0.000 1.009 111 S CB -1.741 60.850 63.200 -1.016 0.000 0.916 111 S HN 2.579 nan 8.310 nan 0.000 0.496 112 G N -1.550 107.095 108.800 -0.259 0.000 2.157 112 G HA2 -0.200 3.761 3.960 0.001 0.000 0.248 112 G HA3 -0.200 3.761 3.960 0.001 0.000 0.248 112 G C -0.027 174.784 174.900 -0.148 0.000 0.979 112 G CA 0.371 45.367 45.100 -0.174 0.000 0.650 112 G HN 1.468 nan 8.290 nan 0.000 0.529 113 S N -0.381 115.216 115.700 -0.172 0.000 2.549 113 S HA 0.698 5.169 4.470 0.001 0.000 0.280 113 S C 0.142 174.656 174.600 -0.143 0.000 1.109 113 S CA -0.822 57.304 58.200 -0.123 0.000 0.905 113 S CB 1.841 64.988 63.200 -0.089 0.000 1.081 113 S HN 0.482 nan 8.310 nan 0.000 0.477 114 L N 2.458 123.634 121.223 -0.079 0.000 2.456 114 L HA 0.321 4.662 4.340 0.001 0.000 0.272 114 L C -0.040 176.842 176.870 0.020 0.000 1.189 114 L CA -0.047 54.767 54.840 -0.043 0.000 0.846 114 L CB 0.044 42.115 42.059 0.019 0.000 1.111 114 L HN 0.612 nan 8.230 nan 0.000 0.475 115 F N 0.677 120.702 119.950 0.124 0.000 2.490 115 F HA 0.157 4.684 4.527 0.001 0.000 0.336 115 F C 1.661 177.490 175.800 0.049 0.000 1.178 115 F CA -0.082 57.968 58.000 0.083 0.000 1.301 115 F CB 0.483 39.521 39.000 0.064 0.000 1.175 115 F HN 0.650 nan 8.300 nan 0.000 0.593 116 G N 0.000 108.960 108.800 0.267 0.000 5.446 116 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 116 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 116 G CA 0.000 45.178 45.100 0.130 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925