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 3d76_1_A DATA FIRST_RESID 4 DATA SEQUENCE WVPPEVFDLV AEDKARcMSE HGTTQAQIDD VNKGNLVNEP SITcYMYcLL DATA SEQUENCE EAFSLVDDEA NVDEDIMLGL LPDQLQERAQ SVMGKcLPTS GSDNcNKIYN DATA SEQUENCE LAKcVQESAP DVWFVI 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 4 W HA 0.000 nan 4.660 nan 0.000 0.303 4 W C 0.000 176.413 176.519 -0.176 0.000 1.175 4 W CA 0.000 57.232 57.345 -0.188 0.000 1.226 4 W CB 0.000 29.383 29.460 -0.128 0.000 1.126 5 V N 5.665 125.103 119.914 -0.794 0.000 2.599 5 V HA 0.092 4.185 4.120 -0.044 0.000 0.300 5 V C -1.061 174.978 176.094 -0.092 0.000 1.034 5 V CA -0.199 61.764 62.300 -0.562 0.000 1.115 5 V CB 0.015 31.401 31.823 -0.727 0.000 0.934 5 V HN -0.151 nan 8.190 nan 0.000 0.485 6 P HA 0.290 nan 4.420 nan 0.000 0.278 6 P C -2.307 175.065 177.300 0.119 0.000 1.238 6 P CA -2.115 61.018 63.100 0.055 0.000 0.794 6 P CB 0.780 32.507 31.700 0.045 0.000 0.955 7 P HA -0.079 nan 4.420 nan 0.000 0.242 7 P C 0.812 178.235 177.300 0.204 0.000 1.197 7 P CA 1.032 64.246 63.100 0.190 0.000 0.765 7 P CB 0.157 31.889 31.700 0.053 0.000 0.936 8 E N -0.662 119.611 120.200 0.121 0.000 2.434 8 E HA 0.005 4.329 4.350 -0.044 0.000 0.207 8 E C 1.473 178.087 176.600 0.024 0.000 0.929 8 E CA 0.191 56.633 56.400 0.071 0.000 1.001 8 E CB -0.714 29.003 29.700 0.028 0.000 1.016 8 E HN -0.121 nan 8.360 nan 0.000 0.502 9 V N 1.067 120.955 119.914 -0.043 0.000 2.511 9 V HA -0.270 3.823 4.120 -0.044 0.000 0.257 9 V C 1.867 177.823 176.094 -0.229 0.000 1.088 9 V CA 1.891 64.071 62.300 -0.200 0.000 1.098 9 V CB -0.983 30.634 31.823 -0.344 0.000 0.674 9 V HN 0.214 nan 8.190 nan 0.000 0.470 10 F N 1.346 121.271 119.950 -0.041 0.000 2.293 10 F HA -0.076 4.424 4.527 -0.044 0.000 0.297 10 F C 2.310 178.115 175.800 0.008 0.000 1.089 10 F CA 1.380 59.376 58.000 -0.008 0.000 1.377 10 F CB -0.290 38.710 39.000 -0.001 0.000 1.051 10 F HN 0.398 nan 8.300 nan 0.000 0.511 11 D N -0.267 120.218 120.400 0.142 0.000 2.305 11 D HA -0.087 4.526 4.640 -0.044 0.000 0.206 11 D C 1.927 178.251 176.300 0.041 0.000 0.974 11 D CA 0.582 54.632 54.000 0.083 0.000 0.871 11 D CB -0.736 40.113 40.800 0.082 0.000 0.947 11 D HN 0.129 nan 8.370 nan 0.000 0.516 12 L N 0.762 121.984 121.223 -0.002 0.000 2.051 12 L HA -0.144 4.169 4.340 -0.044 0.000 0.214 12 L C 2.572 179.454 176.870 0.020 0.000 1.076 12 L CA 1.216 56.041 54.840 -0.026 0.000 0.758 12 L CB -0.818 41.174 42.059 -0.112 0.000 0.890 12 L HN 0.109 nan 8.230 nan 0.000 0.433 13 V N -1.333 118.594 119.914 0.023 0.000 3.590 13 V HA 0.117 4.210 4.120 -0.044 0.000 0.265 13 V C 2.311 178.489 176.094 0.140 0.000 1.239 13 V CA 0.862 63.241 62.300 0.133 0.000 1.117 13 V CB 0.193 32.067 31.823 0.085 0.000 0.818 13 V HN 0.396 nan 8.190 nan 0.000 0.451 14 A N 0.024 122.911 122.820 0.112 0.000 1.883 14 A HA -0.295 3.998 4.320 -0.044 0.000 0.217 14 A C 2.143 179.785 177.584 0.096 0.000 1.186 14 A CA 2.285 54.392 52.037 0.116 0.000 0.624 14 A CB -0.561 18.500 19.000 0.101 0.000 0.822 14 A HN 0.693 nan 8.150 nan 0.000 0.444 15 E N -0.381 119.866 120.200 0.078 0.000 2.077 15 E HA -0.223 4.100 4.350 -0.044 0.000 0.193 15 E C 1.344 177.978 176.600 0.057 0.000 0.989 15 E CA 1.331 57.767 56.400 0.060 0.000 0.800 15 E CB -0.166 29.562 29.700 0.047 0.000 0.746 15 E HN 0.576 nan 8.360 nan 0.000 0.452 16 D N 0.340 120.777 120.400 0.061 0.000 2.144 16 D HA -0.168 4.445 4.640 -0.044 0.000 0.200 16 D C 1.868 178.184 176.300 0.028 0.000 0.978 16 D CA 0.964 54.974 54.000 0.017 0.000 0.833 16 D CB -0.082 40.706 40.800 -0.020 0.000 0.961 16 D HN 0.203 nan 8.370 nan 0.000 0.470 17 K N 1.113 121.570 120.400 0.095 0.000 2.026 17 K HA -0.112 4.181 4.320 -0.044 0.000 0.208 17 K C 2.089 178.806 176.600 0.194 0.000 1.048 17 K CA 1.371 57.770 56.287 0.187 0.000 0.929 17 K CB -0.039 32.589 32.500 0.213 0.000 0.713 17 K HN -0.032 nan 8.250 nan 0.000 0.439 18 A N 1.689 124.582 122.820 0.121 0.000 1.877 18 A HA -0.205 4.088 4.320 -0.044 0.000 0.216 18 A C 2.209 179.842 177.584 0.081 0.000 1.186 18 A CA 1.766 53.856 52.037 0.089 0.000 0.620 18 A CB -0.688 18.349 19.000 0.061 0.000 0.822 18 A HN 0.485 nan 8.150 nan 0.000 0.443 19 R N -0.647 119.893 120.500 0.066 0.000 2.070 19 R HA -0.171 4.142 4.340 -0.044 0.000 0.233 19 R C 2.153 178.494 176.300 0.068 0.000 1.137 19 R CA 2.160 58.285 56.100 0.042 0.000 0.945 19 R CB -0.809 29.502 30.300 0.019 0.000 0.845 19 R HN 0.525 nan 8.270 nan 0.000 0.430 20 c N 0.598 119.272 118.600 0.124 0.000 2.440 20 c HA -0.015 4.528 4.570 -0.044 0.000 0.278 20 c C 2.693 177.032 174.090 0.415 0.000 1.295 20 c CA 0.704 57.177 56.329 0.241 0.000 1.738 20 c CB -0.760 41.795 42.510 0.075 0.000 1.987 20 c HN 0.586 nan 8.230 nan 0.000 0.492 21 M N 0.124 119.939 119.600 0.358 0.000 2.117 21 M HA -0.147 4.306 4.480 -0.044 0.000 0.262 21 M C 2.509 178.862 176.300 0.088 0.000 1.065 21 M CA 1.794 57.197 55.300 0.171 0.000 1.114 21 M CB -0.645 31.971 32.600 0.026 0.000 1.361 21 M HN 0.410 nan 8.290 nan 0.000 0.408 22 S N 0.258 115.989 115.700 0.052 0.000 2.383 22 S HA -0.149 4.295 4.470 -0.044 0.000 0.227 22 S C 1.688 176.254 174.600 -0.057 0.000 1.026 22 S CA 1.362 59.562 58.200 -0.000 0.000 0.981 22 S CB -0.171 63.027 63.200 -0.003 0.000 0.818 22 S HN 0.452 nan 8.310 nan 0.000 0.472 23 E N -0.566 119.555 120.200 -0.133 0.000 2.153 23 E HA -0.125 4.198 4.350 -0.044 0.000 0.194 23 E C 1.338 177.654 176.600 -0.472 0.000 0.988 23 E CA 1.137 57.317 56.400 -0.367 0.000 0.811 23 E CB -0.078 29.256 29.700 -0.610 0.000 0.746 23 E HN 0.666 nan 8.360 nan 0.000 0.466 24 H N -1.641 117.473 119.070 0.072 0.000 2.755 24 H HA 0.214 4.734 4.556 -0.060 0.000 0.273 24 H C 1.117 176.472 175.328 0.044 0.000 1.055 24 H CA 0.683 56.774 56.048 0.072 0.000 1.191 24 H CB 1.362 31.197 29.762 0.121 0.000 1.536 24 H HN 0.272 nan 8.280 nan 0.000 0.529 25 G N 2.192 111.037 108.800 0.074 0.000 2.198 25 G HA2 -0.295 3.639 3.960 -0.044 0.000 0.260 25 G HA3 -0.295 3.639 3.960 -0.044 0.000 0.260 25 G C 0.229 175.145 174.900 0.026 0.000 1.025 25 G CA 0.620 45.743 45.100 0.038 0.000 0.769 25 G HN 0.351 nan 8.290 nan 0.000 0.507 26 T N 1.277 115.846 114.554 0.025 0.000 2.901 26 T HA 0.512 4.835 4.350 -0.044 0.000 0.301 26 T C 0.897 175.531 174.700 -0.110 0.000 1.012 26 T CA 0.634 62.693 62.100 -0.069 0.000 1.135 26 T CB 1.479 70.217 68.868 -0.216 0.000 0.936 26 T HN 0.991 nan 8.240 nan 0.000 0.539 27 T N 0.292 114.779 114.554 -0.112 0.000 2.925 27 T HA 0.338 4.662 4.350 -0.044 0.000 0.285 27 T C 1.137 175.757 174.700 -0.134 0.000 1.021 27 T CA -0.893 61.149 62.100 -0.097 0.000 1.042 27 T CB 1.723 70.558 68.868 -0.056 0.000 1.037 27 T HN 0.385 nan 8.240 nan 0.000 0.481 28 Q N 1.716 121.454 119.800 -0.103 0.000 2.181 28 Q HA -0.018 4.295 4.340 -0.044 0.000 0.205 28 Q C 2.290 178.248 176.000 -0.070 0.000 0.980 28 Q CA 2.333 58.080 55.803 -0.094 0.000 0.862 28 Q CB -1.045 27.662 28.738 -0.053 0.000 0.905 28 Q HN 0.944 nan 8.270 nan 0.000 0.429 29 A N 0.095 122.884 122.820 -0.051 0.000 1.940 29 A HA -0.276 4.017 4.320 -0.044 0.000 0.219 29 A C 2.008 179.573 177.584 -0.032 0.000 1.176 29 A CA 1.782 53.800 52.037 -0.032 0.000 0.631 29 A CB -0.584 18.403 19.000 -0.022 0.000 0.814 29 A HN 0.594 nan 8.150 nan 0.000 0.446 30 Q N -0.685 119.086 119.800 -0.049 0.000 2.119 30 Q HA -0.068 4.246 4.340 -0.044 0.000 0.201 30 Q C 2.023 177.998 176.000 -0.042 0.000 0.972 30 Q CA 1.383 57.163 55.803 -0.039 0.000 0.847 30 Q CB -0.294 28.414 28.738 -0.049 0.000 0.903 30 Q HN 0.753 nan 8.270 nan 0.000 0.433 31 I N 1.137 121.650 120.570 -0.095 0.000 2.226 31 I HA -0.277 3.866 4.170 -0.044 0.000 0.245 31 I C 1.505 177.588 176.117 -0.057 0.000 1.100 31 I CA 1.045 62.288 61.300 -0.095 0.000 1.374 31 I CB -0.260 37.645 38.000 -0.159 0.000 1.057 31 I HN 0.141 nan 8.210 nan 0.000 0.413 32 D N 0.765 121.142 120.400 -0.038 0.000 2.144 32 D HA -0.189 4.425 4.640 -0.044 0.000 0.199 32 D C 1.797 178.108 176.300 0.018 0.000 0.984 32 D CA 1.200 55.197 54.000 -0.005 0.000 0.834 32 D CB -0.384 40.417 40.800 0.003 0.000 0.955 32 D HN 0.285 nan 8.370 nan 0.000 0.465 33 D N -0.024 120.386 120.400 0.017 0.000 2.097 33 D HA -0.091 4.523 4.640 -0.044 0.000 0.197 33 D C 2.312 178.646 176.300 0.057 0.000 0.984 33 D CA 0.435 54.456 54.000 0.035 0.000 0.826 33 D CB -0.112 40.706 40.800 0.029 0.000 0.973 33 D HN 0.033 nan 8.370 nan 0.000 0.460 34 V N 1.789 121.742 119.914 0.064 0.000 2.332 34 V HA -0.243 3.850 4.120 -0.044 0.000 0.248 34 V C 1.982 178.152 176.094 0.127 0.000 1.055 34 V CA 1.512 63.879 62.300 0.111 0.000 1.038 34 V CB -0.523 31.390 31.823 0.150 0.000 0.651 34 V HN 0.179 nan 8.190 nan 0.000 0.450 35 N N 0.197 118.943 118.700 0.077 0.000 2.381 35 N HA -0.112 4.602 4.740 -0.044 0.000 0.182 35 N C 1.636 177.229 175.510 0.139 0.000 1.025 35 N CA 0.974 54.091 53.050 0.112 0.000 0.888 35 N CB -0.222 38.301 38.487 0.060 0.000 0.965 35 N HN 0.549 nan 8.380 nan 0.000 0.438 36 K N -0.329 120.131 120.400 0.101 0.000 2.487 36 K HA 0.117 4.410 4.320 -0.044 0.000 0.192 36 K C 0.811 177.464 176.600 0.089 0.000 1.027 36 K CA 0.378 56.719 56.287 0.090 0.000 1.054 36 K CB 0.356 32.894 32.500 0.065 0.000 0.824 36 K HN 0.190 nan 8.250 nan 0.000 0.510 37 G N 1.557 110.419 108.800 0.103 0.000 2.175 37 G HA2 -0.193 3.740 3.960 -0.044 0.000 0.244 37 G HA3 -0.193 3.740 3.960 -0.044 0.000 0.244 37 G C -0.467 174.470 174.900 0.062 0.000 0.982 37 G CA -0.447 44.705 45.100 0.087 0.000 0.641 37 G HN 0.246 nan 8.290 nan 0.000 0.527 38 N N 0.198 118.936 118.700 0.064 0.000 2.422 38 N HA 0.625 5.338 4.740 -0.044 0.000 0.266 38 N C -0.940 174.612 175.510 0.070 0.000 1.007 38 N CA -0.132 52.952 53.050 0.056 0.000 0.941 38 N CB 2.065 40.581 38.487 0.049 0.000 1.115 38 N HN 0.361 nan 8.380 nan 0.000 0.492 39 L N 2.932 124.203 121.223 0.081 0.000 2.516 39 L HA 0.462 4.776 4.340 -0.044 0.000 0.267 39 L C -0.819 176.181 176.870 0.216 0.000 0.957 39 L CA -0.873 54.046 54.840 0.132 0.000 0.860 39 L CB 1.632 43.755 42.059 0.106 0.000 1.265 39 L HN 0.292 nan 8.230 nan 0.000 0.403 40 V N 1.595 121.610 119.914 0.168 0.000 3.096 40 V HA 0.649 4.742 4.120 -0.044 0.000 0.319 40 V C 0.165 176.198 176.094 -0.102 0.000 1.103 40 V CA -0.787 61.569 62.300 0.093 0.000 1.016 40 V CB 1.741 33.569 31.823 0.008 0.000 1.090 40 V HN 0.826 nan 8.190 nan 0.000 0.449 41 N N 1.813 120.218 118.700 -0.492 0.000 3.243 41 N HA 0.107 4.821 4.740 -0.044 0.000 0.310 41 N C -0.318 174.984 175.510 -0.347 0.000 1.313 41 N CA 0.046 52.583 53.050 -0.856 0.000 1.204 41 N CB -0.523 37.312 38.487 -1.086 0.000 1.483 41 N HN 0.727 nan 8.380 nan 0.000 0.553 42 E N 0.683 120.774 120.200 -0.181 0.000 2.134 42 E HA 0.221 4.544 4.350 -0.044 0.000 0.278 42 E C -1.674 174.900 176.600 -0.044 0.000 0.959 42 E CA -2.133 54.215 56.400 -0.086 0.000 0.783 42 E CB 1.608 31.285 29.700 -0.039 0.000 1.095 42 E HN 0.245 nan 8.360 nan 0.000 0.399 43 P HA -0.217 nan 4.420 nan 0.000 0.217 43 P C 1.365 178.691 177.300 0.044 0.000 1.151 43 P CA 1.509 64.609 63.100 -0.001 0.000 0.849 43 P CB 0.222 31.926 31.700 0.008 0.000 0.787 44 S N -1.453 114.281 115.700 0.056 0.000 2.400 44 S HA -0.183 4.260 4.470 -0.044 0.000 0.232 44 S C 1.855 176.514 174.600 0.098 0.000 1.025 44 S CA 1.323 59.577 58.200 0.090 0.000 0.993 44 S CB -1.206 62.026 63.200 0.053 0.000 0.808 44 S HN 0.055 nan 8.310 nan 0.000 0.478 45 I N 2.311 122.928 120.570 0.078 0.000 3.172 45 I HA 0.045 4.188 4.170 -0.044 0.000 0.278 45 I C 2.405 178.626 176.117 0.173 0.000 1.174 45 I CA 1.282 62.653 61.300 0.118 0.000 1.445 45 I CB -0.532 37.518 38.000 0.084 0.000 1.175 45 I HN 0.496 nan 8.210 nan 0.000 0.447 46 T N -2.096 112.528 114.554 0.116 0.000 2.857 46 T HA -0.150 4.173 4.350 -0.044 0.000 0.266 46 T C 2.037 176.784 174.700 0.078 0.000 1.048 46 T CA 1.522 63.699 62.100 0.128 0.000 1.139 46 T CB -1.446 67.480 68.868 0.096 0.000 0.874 46 T HN 0.354 nan 8.240 nan 0.000 0.455 47 c N 0.367 118.952 118.600 -0.025 0.000 2.446 47 c HA 0.150 4.693 4.570 -0.044 0.000 0.279 47 c C 2.326 176.196 174.090 -0.366 0.000 1.366 47 c CA -0.079 56.105 56.329 -0.242 0.000 1.763 47 c CB -1.751 40.504 42.510 -0.426 0.000 1.929 47 c HN 0.641 nan 8.230 nan 0.000 0.509 48 Y N 1.641 121.811 120.300 -0.216 0.000 2.145 48 Y HA -0.202 4.321 4.550 -0.046 0.000 0.286 48 Y C 2.407 178.277 175.900 -0.051 0.000 1.145 48 Y CA 1.726 59.782 58.100 -0.075 0.000 1.148 48 Y CB -0.477 37.993 38.460 0.018 0.000 0.981 48 Y HN 0.240 nan 8.280 nan 0.000 0.507 49 M N -1.651 117.950 119.600 0.001 0.000 2.099 49 M HA -0.216 4.237 4.480 -0.044 0.000 0.262 49 M C 2.109 178.354 176.300 -0.092 0.000 1.067 49 M CA 2.039 57.320 55.300 -0.031 0.000 1.124 49 M CB -0.798 31.950 32.600 0.246 0.000 1.353 49 M HN 0.408 nan 8.290 nan 0.000 0.410 50 Y N 0.448 120.689 120.300 -0.097 0.000 2.114 50 Y HA -0.365 4.194 4.550 0.016 0.000 0.282 50 Y C 2.725 178.508 175.900 -0.194 0.000 1.165 50 Y CA 1.889 59.923 58.100 -0.110 0.000 1.148 50 Y CB -0.851 37.554 38.460 -0.092 0.000 0.972 50 Y HN 0.374 nan 8.280 nan 0.000 0.504 51 c N -0.234 118.187 118.600 -0.298 0.000 2.401 51 c HA -0.211 4.332 4.570 -0.044 0.000 0.276 51 c C 2.714 176.484 174.090 -0.534 0.000 1.233 51 c CA 1.576 57.708 56.329 -0.329 0.000 1.753 51 c CB -1.676 40.763 42.510 -0.119 0.000 2.029 51 c HN 0.694 nan 8.230 nan 0.000 0.478 52 L N 0.164 120.987 121.223 -0.667 0.000 2.095 52 L HA 0.088 4.402 4.340 -0.044 0.000 0.204 52 L C 2.366 178.639 176.870 -0.995 0.000 1.080 52 L CA 1.581 55.887 54.840 -0.889 0.000 0.759 52 L CB -0.595 40.962 42.059 -0.838 0.000 0.914 52 L HN 0.338 nan 8.230 nan 0.000 0.439 53 L N -0.759 120.099 121.223 -0.608 0.000 2.042 53 L HA -0.215 4.099 4.340 -0.044 0.000 0.210 53 L C 2.627 179.244 176.870 -0.421 0.000 1.076 53 L CA 1.386 55.987 54.840 -0.399 0.000 0.749 53 L CB -0.681 41.239 42.059 -0.230 0.000 0.893 53 L HN 0.342 nan 8.230 nan 0.000 0.432 54 E N 0.679 120.525 120.200 -0.590 0.000 2.077 54 E HA -0.235 4.088 4.350 -0.044 0.000 0.193 54 E C 2.195 178.598 176.600 -0.327 0.000 0.989 54 E CA 1.450 57.569 56.400 -0.468 0.000 0.800 54 E CB 0.010 29.348 29.700 -0.603 0.000 0.746 54 E HN 0.415 nan 8.360 nan 0.000 0.452 55 A N 0.409 122.958 122.820 -0.453 0.000 1.948 55 A HA -0.175 4.119 4.320 -0.044 0.000 0.220 55 A C 1.611 179.098 177.584 -0.163 0.000 1.177 55 A CA 1.521 53.331 52.037 -0.378 0.000 0.636 55 A CB -0.712 17.928 19.000 -0.599 0.000 0.815 55 A HN 0.267 nan 8.150 nan 0.000 0.449 56 F N -0.069 119.806 119.950 -0.124 0.000 2.660 56 F HA 0.289 4.795 4.527 -0.036 0.000 0.302 56 F C 1.197 176.949 175.800 -0.080 0.000 1.103 56 F CA -0.327 57.616 58.000 -0.096 0.000 1.340 56 F CB -0.975 37.962 39.000 -0.104 0.000 1.048 56 F HN 0.137 nan 8.300 nan 0.000 0.551 57 S N 0.174 115.900 115.700 0.043 0.000 3.635 57 S HA -0.213 4.230 4.470 -0.044 0.000 0.328 57 S C 1.053 175.664 174.600 0.018 0.000 1.135 57 S CA 0.587 58.794 58.200 0.012 0.000 0.942 57 S CB -2.045 61.172 63.200 0.028 0.000 0.930 57 S HN 0.474 nan 8.310 nan 0.000 0.512 58 L N -0.202 121.026 121.223 0.008 0.000 2.554 58 L HA 0.240 4.553 4.340 -0.044 0.000 0.225 58 L C 0.807 177.684 176.870 0.012 0.000 1.104 58 L CA 0.470 55.324 54.840 0.023 0.000 0.866 58 L CB 0.391 42.479 42.059 0.048 0.000 1.047 58 L HN 0.486 nan 8.230 nan 0.000 0.468 59 V N -4.307 115.588 119.914 -0.032 0.000 3.007 59 V HA 0.589 4.683 4.120 -0.044 0.000 0.311 59 V C -1.148 174.956 176.094 0.017 0.000 1.120 59 V CA -1.108 61.198 62.300 0.010 0.000 0.980 59 V CB 1.975 33.814 31.823 0.027 0.000 1.033 59 V HN 0.074 nan 8.190 nan 0.000 0.429 60 D N 0.860 121.310 120.400 0.083 0.000 2.564 60 D HA 0.254 4.868 4.640 -0.044 0.000 0.273 60 D C 0.862 177.264 176.300 0.169 0.000 1.192 60 D CA 0.181 54.235 54.000 0.089 0.000 1.080 60 D CB 0.373 41.212 40.800 0.066 0.000 1.160 60 D HN 0.685 nan 8.370 nan 0.000 0.607 61 D N -1.105 119.372 120.400 0.128 0.000 2.354 61 D HA -0.217 4.396 4.640 -0.044 0.000 0.216 61 D C 0.125 176.476 176.300 0.086 0.000 0.970 61 D CA 0.994 55.074 54.000 0.134 0.000 0.905 61 D CB -0.254 40.591 40.800 0.074 0.000 0.903 61 D HN 0.640 nan 8.370 nan 0.000 0.508 62 E N -0.494 119.750 120.200 0.074 0.000 2.815 62 E HA 0.469 4.792 4.350 -0.044 0.000 0.211 62 E C 0.123 176.759 176.600 0.059 0.000 1.004 62 E CA 0.033 56.447 56.400 0.023 0.000 1.173 62 E CB 0.622 30.329 29.700 0.012 0.000 1.163 62 E HN 0.299 nan 8.360 nan 0.000 0.449 63 A N 1.459 124.381 122.820 0.171 0.000 2.799 63 A HA -0.223 4.070 4.320 -0.044 0.000 0.287 63 A C -0.148 177.523 177.584 0.145 0.000 1.484 63 A CA 0.489 52.675 52.037 0.248 0.000 0.813 63 A CB -1.859 17.227 19.000 0.144 0.000 1.009 63 A HN 0.422 nan 8.150 nan 0.000 0.545 64 N N -0.120 118.646 118.700 0.110 0.000 2.475 64 N HA 0.340 5.053 4.740 -0.044 0.000 0.267 64 N C -0.031 175.530 175.510 0.085 0.000 1.169 64 N CA 0.176 53.275 53.050 0.081 0.000 0.947 64 N CB 1.210 39.732 38.487 0.058 0.000 1.061 64 N HN 0.223 nan 8.380 nan 0.000 0.466 65 V N 1.878 121.840 119.914 0.081 0.000 2.498 65 V HA 0.005 4.098 4.120 -0.044 0.000 0.279 65 V C 0.567 176.696 176.094 0.058 0.000 1.048 65 V CA -0.567 61.781 62.300 0.080 0.000 0.967 65 V CB 1.247 33.129 31.823 0.098 0.000 0.988 65 V HN 0.518 nan 8.190 nan 0.000 0.473 66 D N 3.742 124.172 120.400 0.049 0.000 2.453 66 D HA 0.057 4.670 4.640 -0.044 0.000 0.223 66 D C 1.073 177.394 176.300 0.036 0.000 1.183 66 D CA 0.111 54.134 54.000 0.037 0.000 0.933 66 D CB 0.848 41.666 40.800 0.030 0.000 1.038 66 D HN 0.752 nan 8.370 nan 0.000 0.513 67 E N 2.490 122.712 120.200 0.035 0.000 2.106 67 E HA -0.178 4.146 4.350 -0.044 0.000 0.192 67 E C 0.602 177.213 176.600 0.019 0.000 0.984 67 E CA 0.820 57.240 56.400 0.033 0.000 0.806 67 E CB 0.388 30.107 29.700 0.032 0.000 0.750 67 E HN 0.404 nan 8.360 nan 0.000 0.458 68 D N 0.677 121.085 120.400 0.013 0.000 2.084 68 D HA -0.155 4.458 4.640 -0.044 0.000 0.194 68 D C 2.074 178.375 176.300 0.002 0.000 0.990 68 D CA 1.062 55.065 54.000 0.004 0.000 0.826 68 D CB -0.236 40.566 40.800 0.004 0.000 0.971 68 D HN 0.304 nan 8.370 nan 0.000 0.453 69 I N 0.679 121.255 120.570 0.009 0.000 2.264 69 I HA -0.261 3.882 4.170 -0.044 0.000 0.248 69 I C 2.570 178.692 176.117 0.009 0.000 1.111 69 I CA 0.732 62.037 61.300 0.008 0.000 1.382 69 I CB -0.242 37.768 38.000 0.016 0.000 1.060 69 I HN 0.038 nan 8.210 nan 0.000 0.418 70 M N 0.926 120.537 119.600 0.018 0.000 2.067 70 M HA -0.238 4.215 4.480 -0.044 0.000 0.260 70 M C 2.353 178.649 176.300 -0.007 0.000 1.069 70 M CA 2.007 57.319 55.300 0.020 0.000 1.117 70 M CB -0.081 32.542 32.600 0.038 0.000 1.334 70 M HN 0.152 nan 8.290 nan 0.000 0.407 71 L N -0.430 120.783 121.223 -0.017 0.000 2.127 71 L HA -0.143 4.170 4.340 -0.044 0.000 0.211 71 L C 2.566 179.400 176.870 -0.060 0.000 1.089 71 L CA 1.208 56.019 54.840 -0.048 0.000 0.757 71 L CB -1.351 40.686 42.059 -0.038 0.000 0.899 71 L HN 0.524 nan 8.230 nan 0.000 0.434 72 G N -0.026 108.752 108.800 -0.037 0.000 2.432 72 G HA2 -0.184 3.749 3.960 -0.044 0.000 0.219 72 G HA3 -0.184 3.749 3.960 -0.044 0.000 0.219 72 G C 1.328 176.204 174.900 -0.039 0.000 1.135 72 G CA 0.285 45.363 45.100 -0.037 0.000 0.767 72 G HN 0.183 nan 8.290 nan 0.000 0.550 73 L N 0.222 121.426 121.223 -0.031 0.000 2.599 73 L HA 0.365 4.678 4.340 -0.044 0.000 0.230 73 L C 0.984 177.854 176.870 -0.002 0.000 1.141 73 L CA 0.252 55.088 54.840 -0.007 0.000 0.877 73 L CB -0.470 41.589 42.059 0.000 0.000 1.009 73 L HN 0.111 nan 8.230 nan 0.000 0.447 74 L N 0.490 121.631 121.223 -0.136 0.000 2.360 74 L HA 0.418 4.732 4.340 -0.044 0.000 0.271 74 L C -1.948 174.750 176.870 -0.287 0.000 1.057 74 L CA -2.083 52.522 54.840 -0.392 0.000 0.803 74 L CB 0.846 42.618 42.059 -0.478 0.000 1.207 74 L HN -0.136 nan 8.230 nan 0.000 0.445 75 P HA -0.025 nan 4.420 nan 0.000 0.268 75 P C -0.089 177.103 177.300 -0.181 0.000 1.205 75 P CA -0.105 62.881 63.100 -0.190 0.000 0.771 75 P CB 0.845 32.449 31.700 -0.161 0.000 0.858 76 D N 2.269 122.604 120.400 -0.108 0.000 2.157 76 D HA -0.243 4.370 4.640 -0.044 0.000 0.191 76 D C 1.827 178.070 176.300 -0.095 0.000 1.004 76 D CA 1.788 55.736 54.000 -0.087 0.000 0.854 76 D CB -0.148 40.618 40.800 -0.056 0.000 0.936 76 D HN 0.476 nan 8.370 nan 0.000 0.446 77 Q N -0.015 119.728 119.800 -0.094 0.000 2.291 77 Q HA -0.127 4.186 4.340 -0.044 0.000 0.206 77 Q C 2.325 178.256 176.000 -0.115 0.000 0.976 77 Q CA 0.837 56.589 55.803 -0.085 0.000 0.875 77 Q CB -0.532 28.168 28.738 -0.063 0.000 0.927 77 Q HN 0.403 nan 8.270 nan 0.000 0.450 78 L N 0.022 121.133 121.223 -0.186 0.000 2.416 78 L HA 0.031 4.344 4.340 -0.044 0.000 0.216 78 L C 2.414 179.169 176.870 -0.193 0.000 1.098 78 L CA 0.352 55.051 54.840 -0.235 0.000 0.840 78 L CB 0.040 41.825 42.059 -0.455 0.000 0.981 78 L HN 0.242 nan 8.230 nan 0.000 0.462 79 Q N 0.095 119.793 119.800 -0.170 0.000 2.135 79 Q HA -0.253 4.060 4.340 -0.044 0.000 0.204 79 Q C 1.794 177.745 176.000 -0.081 0.000 0.981 79 Q CA 1.723 57.450 55.803 -0.127 0.000 0.856 79 Q CB 0.045 28.719 28.738 -0.107 0.000 0.902 79 Q HN 0.545 nan 8.270 nan 0.000 0.425 80 E N 0.331 120.490 120.200 -0.067 0.000 2.051 80 E HA -0.198 4.125 4.350 -0.044 0.000 0.192 80 E C 2.011 178.589 176.600 -0.037 0.000 0.991 80 E CA 0.824 57.198 56.400 -0.044 0.000 0.799 80 E CB -0.088 29.590 29.700 -0.036 0.000 0.748 80 E HN 0.176 nan 8.360 nan 0.000 0.449 81 R N 0.627 121.100 120.500 -0.044 0.000 2.092 81 R HA -0.106 4.207 4.340 -0.044 0.000 0.231 81 R C 2.231 178.520 176.300 -0.019 0.000 1.119 81 R CA 1.240 57.323 56.100 -0.028 0.000 0.970 81 R CB -0.159 30.122 30.300 -0.031 0.000 0.864 81 R HN 0.161 nan 8.270 nan 0.000 0.440 82 A N 0.447 123.243 122.820 -0.040 0.000 1.877 82 A HA -0.231 4.062 4.320 -0.044 0.000 0.216 82 A C 2.074 179.657 177.584 -0.001 0.000 1.186 82 A CA 1.493 53.518 52.037 -0.021 0.000 0.620 82 A CB -0.636 18.322 19.000 -0.071 0.000 0.822 82 A HN 0.520 nan 8.150 nan 0.000 0.443 83 Q N -0.577 119.213 119.800 -0.017 0.000 2.084 83 Q HA -0.171 4.143 4.340 -0.044 0.000 0.202 83 Q C 2.351 178.352 176.000 0.002 0.000 0.978 83 Q CA 1.739 57.538 55.803 -0.006 0.000 0.844 83 Q CB -0.197 28.532 28.738 -0.016 0.000 0.898 83 Q HN 0.640 nan 8.270 nan 0.000 0.426 84 S N -0.764 114.935 115.700 -0.002 0.000 2.353 84 S HA -0.147 4.297 4.470 -0.044 0.000 0.222 84 S C 1.855 176.461 174.600 0.011 0.000 1.035 84 S CA 1.364 59.566 58.200 0.002 0.000 1.025 84 S CB -0.427 62.772 63.200 -0.001 0.000 0.902 84 S HN 0.411 nan 8.310 nan 0.000 0.440 85 V N 1.893 121.818 119.914 0.019 0.000 2.427 85 V HA -0.101 3.992 4.120 -0.044 0.000 0.248 85 V C 2.237 178.351 176.094 0.034 0.000 1.051 85 V CA 1.800 64.117 62.300 0.029 0.000 1.048 85 V CB -0.454 31.398 31.823 0.049 0.000 0.666 85 V HN 0.489 nan 8.190 nan 0.000 0.456 86 M N 0.152 119.778 119.600 0.043 0.000 2.229 86 M HA -0.015 4.438 4.480 -0.044 0.000 0.264 86 M C 2.270 178.588 176.300 0.029 0.000 1.063 86 M CA 1.619 56.948 55.300 0.048 0.000 1.114 86 M CB -2.072 30.561 32.600 0.055 0.000 1.387 86 M HN 0.444 nan 8.290 nan 0.000 0.420 87 G N 0.230 109.041 108.800 0.019 0.000 2.440 87 G HA2 -0.274 3.659 3.960 -0.044 0.000 0.218 87 G HA3 -0.274 3.659 3.960 -0.044 0.000 0.218 87 G C 1.780 176.685 174.900 0.008 0.000 1.154 87 G CA 1.287 46.393 45.100 0.011 0.000 0.767 87 G HN 0.483 nan 8.290 nan 0.000 0.552 88 K N -0.588 119.816 120.400 0.006 0.000 2.062 88 K HA -0.025 4.268 4.320 -0.044 0.000 0.205 88 K C 2.033 178.630 176.600 -0.005 0.000 1.051 88 K CA 1.398 57.684 56.287 -0.001 0.000 0.941 88 K CB -0.229 32.269 32.500 -0.004 0.000 0.719 88 K HN 0.323 nan 8.250 nan 0.000 0.440 89 c N 0.753 119.353 118.600 -0.001 0.000 2.799 89 c HA 0.388 4.932 4.570 -0.044 0.000 0.267 89 c C 0.475 174.565 174.090 -0.001 0.000 1.257 89 c CA -0.690 55.632 56.329 -0.013 0.000 1.702 89 c CB -0.634 41.862 42.510 -0.023 0.000 1.934 89 c HN 0.309 nan 8.230 nan 0.000 0.594 90 L N 1.793 123.025 121.223 0.014 0.000 2.322 90 L HA 0.489 4.802 4.340 -0.044 0.000 0.269 90 L C -1.990 174.889 176.870 0.015 0.000 1.012 90 L CA -1.519 53.335 54.840 0.023 0.000 0.815 90 L CB 1.017 43.098 42.059 0.037 0.000 1.295 90 L HN -0.057 nan 8.230 nan 0.000 0.438 91 P HA 0.115 nan 4.420 nan 0.000 0.272 91 P C -0.554 176.757 177.300 0.018 0.000 1.230 91 P CA -0.365 62.748 63.100 0.022 0.000 0.788 91 P CB 0.475 32.186 31.700 0.018 0.000 0.949 92 T N -1.155 113.416 114.554 0.028 0.000 2.856 92 T HA 0.446 4.770 4.350 -0.044 0.000 0.306 92 T C 0.314 175.022 174.700 0.014 0.000 1.062 92 T CA -0.438 61.676 62.100 0.023 0.000 1.083 92 T CB 0.024 68.919 68.868 0.045 0.000 0.984 92 T HN 0.658 nan 8.240 nan 0.000 0.542 93 S N -0.297 115.407 115.700 0.006 0.000 2.565 93 S HA 0.886 5.330 4.470 -0.044 0.000 0.269 93 S C -0.334 174.270 174.600 0.006 0.000 1.153 93 S CA -0.353 57.849 58.200 0.004 0.000 0.835 93 S CB 1.603 64.803 63.200 0.001 0.000 1.122 93 S HN 1.954 nan 8.310 nan 0.000 0.462 94 G N 0.434 109.236 108.800 0.005 0.000 2.341 94 G HA2 0.403 4.336 3.960 -0.044 0.000 0.293 94 G HA3 0.403 4.336 3.960 -0.044 0.000 0.293 94 G C 0.207 175.104 174.900 -0.005 0.000 1.298 94 G CA 0.086 45.192 45.100 0.010 0.000 0.868 94 G HN 1.702 nan 8.290 nan 0.000 0.540 95 S N -1.162 114.532 115.700 -0.009 0.000 2.496 95 S HA 0.395 4.838 4.470 -0.044 0.000 0.224 95 S C 0.509 175.087 174.600 -0.037 0.000 0.996 95 S CA 1.570 59.757 58.200 -0.020 0.000 0.927 95 S CB -0.319 62.868 63.200 -0.021 0.000 0.774 95 S HN 1.499 nan 8.310 nan 0.000 0.524 96 D N -1.486 118.883 120.400 -0.051 0.000 2.764 96 D HA 0.253 4.867 4.640 -0.044 0.000 0.293 96 D C -0.213 176.007 176.300 -0.133 0.000 1.287 96 D CA -0.830 53.117 54.000 -0.089 0.000 0.768 96 D CB -0.285 40.464 40.800 -0.087 0.000 1.288 96 D HN -0.216 nan 8.370 nan 0.000 0.426 97 N N -0.433 118.116 118.700 -0.251 0.000 2.166 97 N HA -0.102 4.611 4.740 -0.044 0.000 0.186 97 N C 1.370 176.694 175.510 -0.311 0.000 1.019 97 N CA 1.410 54.193 53.050 -0.445 0.000 0.856 97 N CB -0.558 37.295 38.487 -1.058 0.000 0.993 97 N HN 0.546 nan 8.380 nan 0.000 0.426 98 c N 0.207 118.681 118.600 -0.210 0.000 2.446 98 c HA 0.005 4.548 4.570 -0.044 0.000 0.277 98 c C 2.525 176.628 174.090 0.023 0.000 1.275 98 c CA 0.185 56.479 56.329 -0.059 0.000 1.727 98 c CB -1.425 41.047 42.510 -0.063 0.000 2.010 98 c HN 0.510 nan 8.230 nan 0.000 0.486 99 N N 0.861 119.561 118.700 -0.000 0.000 2.244 99 N HA -0.109 4.604 4.740 -0.044 0.000 0.183 99 N C 1.644 177.211 175.510 0.095 0.000 1.016 99 N CA 1.242 54.329 53.050 0.061 0.000 0.866 99 N CB -0.190 38.305 38.487 0.014 0.000 0.980 99 N HN 0.468 nan 8.380 nan 0.000 0.430 100 K N -0.302 120.119 120.400 0.036 0.000 2.057 100 K HA -0.043 4.250 4.320 -0.044 0.000 0.207 100 K C 1.437 178.071 176.600 0.056 0.000 1.049 100 K CA 0.909 57.216 56.287 0.035 0.000 0.931 100 K CB 0.033 32.542 32.500 0.015 0.000 0.714 100 K HN 0.227 nan 8.250 nan 0.000 0.440 101 I N -0.008 120.623 120.570 0.102 0.000 2.406 101 I HA -0.198 3.945 4.170 -0.044 0.000 0.249 101 I C 2.170 178.318 176.117 0.051 0.000 1.122 101 I CA 1.021 62.400 61.300 0.132 0.000 1.431 101 I CB -1.132 37.019 38.000 0.252 0.000 1.087 101 I HN 0.137 nan 8.210 nan 0.000 0.424 102 Y N 2.764 123.049 120.300 -0.025 0.000 2.081 102 Y HA -0.323 4.199 4.550 -0.047 0.000 0.280 102 Y C 2.284 178.104 175.900 -0.133 0.000 1.163 102 Y CA 2.305 60.362 58.100 -0.071 0.000 1.135 102 Y CB -0.824 37.610 38.460 -0.043 0.000 0.970 102 Y HN 0.267 nan 8.280 nan 0.000 0.498 103 N N -0.324 118.267 118.700 -0.182 0.000 2.166 103 N HA -0.183 4.530 4.740 -0.044 0.000 0.186 103 N C 1.677 176.996 175.510 -0.318 0.000 1.019 103 N CA 1.027 53.908 53.050 -0.282 0.000 0.856 103 N CB -0.281 38.159 38.487 -0.078 0.000 0.993 103 N HN 0.340 nan 8.380 nan 0.000 0.426 104 L N 1.128 122.189 121.223 -0.271 0.000 2.056 104 L HA 0.030 4.344 4.340 -0.044 0.000 0.207 104 L C 2.152 178.621 176.870 -0.668 0.000 1.078 104 L CA 1.284 55.930 54.840 -0.322 0.000 0.749 104 L CB -0.740 41.220 42.059 -0.166 0.000 0.901 104 L HN 0.075 nan 8.230 nan 0.000 0.433 105 A N -0.512 121.724 122.820 -0.973 0.000 1.883 105 A HA -0.209 4.084 4.320 -0.044 0.000 0.217 105 A C 2.318 179.388 177.584 -0.857 0.000 1.186 105 A CA 1.800 52.927 52.037 -1.516 0.000 0.624 105 A CB -0.547 17.773 19.000 -1.133 0.000 0.822 105 A HN 0.406 nan 8.150 nan 0.000 0.444 106 K N -0.610 119.394 120.400 -0.661 0.000 2.032 106 K HA -0.175 4.118 4.320 -0.044 0.000 0.209 106 K C 2.212 178.615 176.600 -0.328 0.000 1.048 106 K CA 1.373 57.370 56.287 -0.483 0.000 0.927 106 K CB -1.060 31.089 32.500 -0.584 0.000 0.712 106 K HN 0.596 nan 8.250 nan 0.000 0.441 107 c N 0.939 119.350 118.600 -0.316 0.000 2.413 107 c HA -0.108 4.436 4.570 -0.044 0.000 0.276 107 c C 2.765 176.762 174.090 -0.155 0.000 1.236 107 c CA 0.822 57.033 56.329 -0.197 0.000 1.735 107 c CB -0.761 41.649 42.510 -0.166 0.000 2.031 107 c HN 0.237 nan 8.230 nan 0.000 0.474 108 V N 0.444 120.237 119.914 -0.202 0.000 2.358 108 V HA -0.241 3.853 4.120 -0.044 0.000 0.246 108 V C 2.513 178.591 176.094 -0.026 0.000 1.047 108 V CA 2.244 64.504 62.300 -0.068 0.000 1.035 108 V CB -0.927 30.913 31.823 0.028 0.000 0.658 108 V HN 0.615 nan 8.190 nan 0.000 0.452 109 Q N -0.268 119.472 119.800 -0.100 0.000 2.084 109 Q HA -0.260 4.053 4.340 -0.044 0.000 0.202 109 Q C 2.309 178.296 176.000 -0.021 0.000 0.978 109 Q CA 1.835 57.621 55.803 -0.027 0.000 0.844 109 Q CB -0.180 28.515 28.738 -0.072 0.000 0.898 109 Q HN 0.669 nan 8.270 nan 0.000 0.426 110 E N -0.199 119.965 120.200 -0.061 0.000 2.118 110 E HA -0.155 4.168 4.350 -0.044 0.000 0.195 110 E C 1.820 178.411 176.600 -0.016 0.000 0.992 110 E CA 1.553 57.929 56.400 -0.040 0.000 0.804 110 E CB 0.180 29.844 29.700 -0.060 0.000 0.741 110 E HN 0.153 nan 8.360 nan 0.000 0.458 111 S N -1.002 114.689 115.700 -0.014 0.000 2.468 111 S HA 0.314 4.758 4.470 -0.044 0.000 0.226 111 S C 0.342 174.953 174.600 0.019 0.000 1.051 111 S CA 0.229 58.428 58.200 -0.001 0.000 0.943 111 S CB 1.224 64.420 63.200 -0.007 0.000 0.810 111 S HN 0.221 nan 8.310 nan 0.000 0.509 112 A N 2.280 125.124 122.820 0.039 0.000 2.611 112 A HA 0.586 4.879 4.320 -0.044 0.000 0.282 112 A C -2.955 174.690 177.584 0.102 0.000 1.114 112 A CA -1.005 51.069 52.037 0.062 0.000 0.800 112 A CB 1.073 20.109 19.000 0.061 0.000 1.325 112 A HN 0.063 nan 8.150 nan 0.000 0.411 113 P HA 0.291 nan 4.420 nan 0.000 0.263 113 P C -0.702 176.692 177.300 0.156 0.000 1.821 113 P CA 0.177 63.356 63.100 0.131 0.000 1.186 113 P CB 0.773 32.530 31.700 0.095 0.000 1.623 114 D N -0.927 119.568 120.400 0.158 0.000 2.433 114 D HA 0.045 4.659 4.640 -0.044 0.000 0.211 114 D C 1.707 178.171 176.300 0.273 0.000 1.114 114 D CA 0.257 54.374 54.000 0.196 0.000 0.837 114 D CB 0.600 41.479 40.800 0.130 0.000 0.984 114 D HN -0.029 nan 8.370 nan 0.000 0.505 115 V N -0.241 119.835 119.914 0.271 0.000 2.685 115 V HA 0.029 4.122 4.120 -0.044 0.000 0.244 115 V C 0.769 177.135 176.094 0.453 0.000 1.054 115 V CA 0.208 62.674 62.300 0.276 0.000 1.076 115 V CB 0.333 32.273 31.823 0.195 0.000 0.725 115 V HN 0.315 nan 8.190 nan 0.000 0.467 116 W N 1.556 123.014 121.300 0.262 0.000 2.365 116 W HA 0.366 4.995 4.660 -0.051 0.000 0.371 116 W C -0.998 175.706 176.519 0.310 0.000 1.006 116 W CA -0.739 56.756 57.345 0.250 0.000 1.528 116 W CB 0.643 30.187 29.460 0.139 0.000 1.497 116 W HN 0.165 nan 8.180 nan 0.000 0.367 117 F N 4.713 124.630 119.950 -0.055 0.000 2.458 117 F HA 0.542 5.044 4.527 -0.042 0.000 0.330 117 F C -0.938 174.708 175.800 -0.258 0.000 1.082 117 F CA -0.615 57.324 58.000 -0.103 0.000 0.995 117 F CB 1.324 40.183 39.000 -0.235 0.000 1.170 117 F HN -0.170 nan 8.300 nan 0.000 0.478 118 V N 7.109 126.505 119.914 -0.863 0.000 2.409 118 V HA 0.340 4.433 4.120 -0.044 0.000 0.291 118 V C 0.410 176.025 176.094 -0.799 0.000 1.020 118 V CA -0.816 61.147 62.300 -0.562 0.000 0.848 118 V CB 1.263 32.984 31.823 -0.169 0.000 0.990 118 V HN 0.688 nan 8.190 nan 0.000 0.430 119 I N 0.000 120.364 120.570 -0.343 0.000 2.984 119 I HA 0.000 4.143 4.170 -0.044 0.000 0.288 119 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 119 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494