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 3cyz_1_B DATA FIRST_RESID 5 DATA SEQUENCE VPPEVFDLVA EDKARcMSEH GTTQAQIDDV DKGNLVNEPS ITcYMYcLLE DATA SEQUENCE AFSLVDDEAN VDEDIMLGLL PDQLQERAQS VMGKcLPTSG SDNcNKIYNL DATA SEQUENCE AKcVQESAPD VWFVI 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.093 176.094 -0.002 0.000 1.182 5 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 5 V CB 0.000 31.823 31.823 0.000 0.000 1.184 6 P HA 0.376 nan 4.420 nan 0.000 0.267 6 P C -2.352 174.942 177.300 -0.010 0.000 1.200 6 P CA -0.571 62.524 63.100 -0.008 0.000 0.772 6 P CB 0.053 31.744 31.700 -0.014 0.000 0.855 7 P HA 0.096 nan 4.420 nan 0.000 0.272 7 P C -0.399 176.880 177.300 -0.035 0.000 1.223 7 P CA -0.281 62.821 63.100 0.002 0.000 0.784 7 P CB 0.729 32.442 31.700 0.023 0.000 0.923 8 E N 0.910 121.077 120.200 -0.054 0.000 2.324 8 E HA 0.216 4.564 4.350 -0.004 0.000 0.271 8 E C -0.939 175.501 176.600 -0.267 0.000 1.028 8 E CA -0.545 55.733 56.400 -0.204 0.000 0.890 8 E CB 0.467 29.997 29.700 -0.284 0.000 1.004 8 E HN 0.111 nan 8.360 nan 0.000 0.431 9 V N 6.409 126.145 119.914 -0.296 0.000 2.350 9 V HA 0.242 4.359 4.120 -0.004 0.000 0.276 9 V C -0.496 175.421 176.094 -0.294 0.000 1.028 9 V CA -0.508 61.684 62.300 -0.179 0.000 0.860 9 V CB 0.257 32.034 31.823 -0.076 0.000 0.990 9 V HN 0.552 nan 8.190 nan 0.000 0.453 10 F N 2.738 122.691 119.950 0.005 0.000 2.410 10 F HA 0.327 4.851 4.527 -0.004 0.000 0.348 10 F C 0.732 176.538 175.800 0.011 0.000 1.106 10 F CA -0.434 57.569 58.000 0.006 0.000 1.163 10 F CB 0.856 39.856 39.000 -0.001 0.000 1.129 10 F HN 0.416 nan 8.300 nan 0.000 0.516 11 D N 4.710 125.204 120.400 0.157 0.000 2.411 11 D HA 0.143 4.781 4.640 -0.004 0.000 0.225 11 D C 0.992 177.371 176.300 0.133 0.000 1.156 11 D CA 0.105 54.173 54.000 0.114 0.000 0.874 11 D CB 0.663 41.509 40.800 0.077 0.000 1.034 11 D HN 0.536 nan 8.370 nan 0.000 0.502 12 L N 3.070 124.363 121.223 0.116 0.000 2.046 12 L HA -0.176 4.161 4.340 -0.004 0.000 0.208 12 L C 2.366 179.294 176.870 0.098 0.000 1.077 12 L CA 0.746 55.633 54.840 0.078 0.000 0.747 12 L CB -0.235 41.837 42.059 0.022 0.000 0.896 12 L HN 0.322 nan 8.230 nan 0.000 0.432 13 V N 0.057 120.064 119.914 0.155 0.000 2.358 13 V HA -0.265 3.853 4.120 -0.004 0.000 0.246 13 V C 2.751 178.952 176.094 0.178 0.000 1.047 13 V CA 1.743 64.184 62.300 0.236 0.000 1.035 13 V CB -0.840 31.119 31.823 0.226 0.000 0.658 13 V HN 0.474 nan 8.190 nan 0.000 0.452 14 A N -0.501 122.400 122.820 0.135 0.000 1.902 14 A HA -0.200 4.117 4.320 -0.004 0.000 0.217 14 A C 2.211 179.869 177.584 0.122 0.000 1.181 14 A CA 1.612 53.721 52.037 0.120 0.000 0.623 14 A CB -0.390 18.666 19.000 0.094 0.000 0.818 14 A HN 0.537 nan 8.150 nan 0.000 0.443 15 E N 0.383 120.654 120.200 0.118 0.000 2.077 15 E HA -0.183 4.165 4.350 -0.004 0.000 0.193 15 E C 1.465 178.119 176.600 0.090 0.000 0.989 15 E CA 1.427 57.889 56.400 0.104 0.000 0.800 15 E CB -0.393 29.365 29.700 0.097 0.000 0.746 15 E HN 0.587 nan 8.360 nan 0.000 0.452 16 D N 0.821 121.276 120.400 0.091 0.000 2.117 16 D HA -0.106 4.531 4.640 -0.004 0.000 0.198 16 D C 1.866 178.250 176.300 0.140 0.000 0.982 16 D CA 0.995 55.045 54.000 0.084 0.000 0.828 16 D CB -0.123 40.735 40.800 0.098 0.000 0.967 16 D HN 0.163 nan 8.370 nan 0.000 0.464 17 K N 0.715 121.231 120.400 0.194 0.000 2.097 17 K HA 0.022 4.339 4.320 -0.004 0.000 0.205 17 K C 2.163 178.930 176.600 0.278 0.000 1.050 17 K CA 0.993 57.457 56.287 0.294 0.000 0.938 17 K CB -0.035 32.641 32.500 0.294 0.000 0.718 17 K HN 0.009 nan 8.250 nan 0.000 0.442 18 A N 1.777 124.702 122.820 0.174 0.000 1.902 18 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 18 A C 2.142 179.803 177.584 0.129 0.000 1.181 18 A CA 1.589 53.705 52.037 0.133 0.000 0.623 18 A CB -0.462 18.596 19.000 0.098 0.000 0.818 18 A HN 0.239 nan 8.150 nan 0.000 0.443 19 R N -0.843 119.726 120.500 0.115 0.000 2.066 19 R HA -0.134 4.203 4.340 -0.004 0.000 0.232 19 R C 2.172 178.539 176.300 0.113 0.000 1.131 19 R CA 1.940 58.090 56.100 0.084 0.000 0.955 19 R CB -0.706 29.624 30.300 0.050 0.000 0.851 19 R HN 0.531 nan 8.270 nan 0.000 0.432 20 c N 1.340 120.042 118.600 0.171 0.000 2.429 20 c HA -0.096 4.472 4.570 -0.004 0.000 0.277 20 c C 2.824 177.161 174.090 0.411 0.000 1.262 20 c CA 1.115 57.597 56.329 0.254 0.000 1.733 20 c CB -0.822 41.768 42.510 0.134 0.000 2.010 20 c HN 0.698 nan 8.230 nan 0.000 0.483 21 M N 0.578 120.433 119.600 0.424 0.000 2.175 21 M HA -0.084 4.393 4.480 -0.004 0.000 0.264 21 M C 1.953 178.345 176.300 0.154 0.000 1.063 21 M CA 2.166 57.630 55.300 0.274 0.000 1.119 21 M CB -0.830 31.822 32.600 0.085 0.000 1.377 21 M HN 0.181 nan 8.290 nan 0.000 0.415 22 S N 0.915 116.682 115.700 0.111 0.000 2.383 22 S HA -0.102 4.365 4.470 -0.004 0.000 0.227 22 S C 1.706 176.315 174.600 0.014 0.000 1.026 22 S CA 1.648 59.881 58.200 0.055 0.000 0.981 22 S CB -0.283 62.942 63.200 0.042 0.000 0.818 22 S HN 0.579 nan 8.310 nan 0.000 0.472 23 E N 0.146 120.334 120.200 -0.019 0.000 2.150 23 E HA -0.093 4.254 4.350 -0.004 0.000 0.193 23 E C 1.206 177.596 176.600 -0.351 0.000 0.985 23 E CA 0.861 57.140 56.400 -0.202 0.000 0.814 23 E CB 0.074 29.605 29.700 -0.282 0.000 0.752 23 E HN 0.521 nan 8.360 nan 0.000 0.466 24 H N -1.790 117.346 119.070 0.111 0.000 2.672 24 H HA 0.243 4.796 4.556 -0.005 0.000 0.277 24 H C 0.839 176.215 175.328 0.079 0.000 1.074 24 H CA 0.648 56.761 56.048 0.109 0.000 1.173 24 H CB 1.214 31.075 29.762 0.164 0.000 1.558 24 H HN 0.245 nan 8.280 nan 0.000 0.539 25 G N 2.230 111.102 108.800 0.119 0.000 2.221 25 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.265 25 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.265 25 G C 0.121 175.061 174.900 0.067 0.000 1.041 25 G CA 0.666 45.812 45.100 0.075 0.000 0.807 25 G HN 0.329 nan 8.290 nan 0.000 0.502 26 T N 1.210 115.807 114.554 0.072 0.000 2.856 26 T HA 0.579 4.927 4.350 -0.004 0.000 0.292 26 T C 0.918 175.588 174.700 -0.050 0.000 0.980 26 T CA 0.350 62.451 62.100 0.001 0.000 1.091 26 T CB 1.569 70.398 68.868 -0.064 0.000 0.936 26 T HN 0.848 nan 8.240 nan 0.000 0.503 27 T N 0.648 115.166 114.554 -0.059 0.000 2.918 27 T HA 0.260 4.607 4.350 -0.004 0.000 0.283 27 T C 1.292 175.938 174.700 -0.090 0.000 1.001 27 T CA -0.764 61.303 62.100 -0.055 0.000 1.041 27 T CB 1.262 70.111 68.868 -0.032 0.000 1.028 27 T HN 0.383 nan 8.240 nan 0.000 0.511 28 Q N 1.246 121.009 119.800 -0.062 0.000 2.135 28 Q HA -0.026 4.311 4.340 -0.004 0.000 0.204 28 Q C 2.339 178.308 176.000 -0.051 0.000 0.981 28 Q CA 2.282 58.049 55.803 -0.059 0.000 0.856 28 Q CB -1.107 27.615 28.738 -0.027 0.000 0.902 28 Q HN 0.934 nan 8.270 nan 0.000 0.425 29 A N 0.021 122.818 122.820 -0.037 0.000 1.902 29 A HA -0.263 4.054 4.320 -0.004 0.000 0.217 29 A C 2.018 179.584 177.584 -0.030 0.000 1.181 29 A CA 1.703 53.724 52.037 -0.026 0.000 0.623 29 A CB -0.585 18.404 19.000 -0.018 0.000 0.818 29 A HN 0.563 nan 8.150 nan 0.000 0.443 30 Q N -0.577 119.195 119.800 -0.046 0.000 2.084 30 Q HA -0.127 4.210 4.340 -0.004 0.000 0.202 30 Q C 2.052 178.019 176.000 -0.055 0.000 0.978 30 Q CA 1.627 57.402 55.803 -0.046 0.000 0.844 30 Q CB -0.328 28.374 28.738 -0.059 0.000 0.898 30 Q HN 0.753 nan 8.270 nan 0.000 0.426 31 I N 0.905 121.404 120.570 -0.119 0.000 2.315 31 I HA -0.248 3.919 4.170 -0.004 0.000 0.248 31 I C 1.497 177.618 176.117 0.006 0.000 1.117 31 I CA 0.873 62.104 61.300 -0.114 0.000 1.404 31 I CB -0.265 37.605 38.000 -0.216 0.000 1.071 31 I HN 0.144 nan 8.210 nan 0.000 0.419 32 D N 0.944 121.342 120.400 -0.003 0.000 2.144 32 D HA -0.170 4.467 4.640 -0.004 0.000 0.199 32 D C 1.748 178.066 176.300 0.031 0.000 0.984 32 D CA 1.190 55.203 54.000 0.022 0.000 0.834 32 D CB -0.333 40.471 40.800 0.007 0.000 0.955 32 D HN 0.285 nan 8.370 nan 0.000 0.465 33 D N 0.122 120.532 120.400 0.016 0.000 2.097 33 D HA -0.098 4.539 4.640 -0.004 0.000 0.195 33 D C 2.318 178.634 176.300 0.027 0.000 0.989 33 D CA 0.457 54.463 54.000 0.009 0.000 0.827 33 D CB -0.351 40.449 40.800 0.000 0.000 0.966 33 D HN 0.049 nan 8.370 nan 0.000 0.456 34 V N 1.554 121.515 119.914 0.077 0.000 2.332 34 V HA -0.218 3.899 4.120 -0.004 0.000 0.248 34 V C 1.768 178.036 176.094 0.290 0.000 1.055 34 V CA 1.702 64.100 62.300 0.164 0.000 1.038 34 V CB -0.412 31.552 31.823 0.236 0.000 0.651 34 V HN 0.077 nan 8.190 nan 0.000 0.450 35 D N -0.029 120.517 120.400 0.243 0.000 2.218 35 D HA -0.136 4.502 4.640 -0.004 0.000 0.204 35 D C 2.119 178.572 176.300 0.255 0.000 0.976 35 D CA 1.053 55.222 54.000 0.282 0.000 0.853 35 D CB -0.162 40.731 40.800 0.155 0.000 0.939 35 D HN 0.445 nan 8.370 nan 0.000 0.481 36 K N -0.731 119.727 120.400 0.097 0.000 2.459 36 K HA 0.167 4.484 4.320 -0.004 0.000 0.193 36 K C 1.061 177.543 176.600 -0.196 0.000 1.030 36 K CA 0.520 56.805 56.287 -0.003 0.000 1.026 36 K CB 0.662 33.145 32.500 -0.028 0.000 0.809 36 K HN 0.119 nan 8.250 nan 0.000 0.504 37 G N 1.925 110.464 108.800 -0.434 0.000 2.131 37 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.223 37 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.223 37 G C -0.605 173.939 174.900 -0.593 0.000 0.990 37 G CA -0.520 43.937 45.100 -1.071 0.000 0.671 37 G HN 0.218 nan 8.290 nan 0.000 0.521 38 N N 0.502 119.026 118.700 -0.293 0.000 2.426 38 N HA 0.592 5.330 4.740 -0.004 0.000 0.257 38 N C 0.019 175.477 175.510 -0.088 0.000 1.002 38 N CA 0.041 52.991 53.050 -0.167 0.000 0.942 38 N CB 1.395 39.828 38.487 -0.091 0.000 1.112 38 N HN 0.348 nan 8.380 nan 0.000 0.499 39 L N 1.703 122.893 121.223 -0.055 0.000 2.346 39 L HA 0.690 5.028 4.340 -0.004 0.000 0.276 39 L C -0.060 176.934 176.870 0.206 0.000 1.006 39 L CA -1.175 53.718 54.840 0.088 0.000 0.817 39 L CB 1.859 43.943 42.059 0.042 0.000 1.272 39 L HN 0.176 nan 8.230 nan 0.000 0.421 40 V N -0.932 119.120 119.914 0.231 0.000 2.971 40 V HA 0.474 4.591 4.120 -0.004 0.000 0.309 40 V C -0.590 175.383 176.094 -0.202 0.000 1.130 40 V CA -0.838 61.503 62.300 0.069 0.000 0.964 40 V CB 1.986 33.807 31.823 -0.003 0.000 1.029 40 V HN 0.715 nan 8.190 nan 0.000 0.427 41 N N 2.138 120.454 118.700 -0.639 0.000 3.178 41 N HA 0.218 4.955 4.740 -0.004 0.000 0.300 41 N C -0.405 174.893 175.510 -0.353 0.000 1.242 41 N CA 0.111 52.611 53.050 -0.916 0.000 1.192 41 N CB -0.354 37.471 38.487 -1.103 0.000 1.463 41 N HN 0.902 nan 8.380 nan 0.000 0.539 42 E N 0.829 120.915 120.200 -0.191 0.000 2.185 42 E HA 0.222 4.569 4.350 -0.004 0.000 0.261 42 E C -1.859 174.719 176.600 -0.037 0.000 0.879 42 E CA -2.059 54.288 56.400 -0.089 0.000 0.756 42 E CB 1.798 31.466 29.700 -0.053 0.000 1.152 42 E HN 0.219 nan 8.360 nan 0.000 0.416 43 P HA -0.281 nan 4.420 nan 0.000 0.217 43 P C 1.421 178.737 177.300 0.028 0.000 1.151 43 P CA 1.452 64.550 63.100 -0.002 0.000 0.849 43 P CB 0.182 31.885 31.700 0.004 0.000 0.787 44 S N -1.598 114.128 115.700 0.043 0.000 2.419 44 S HA -0.175 4.292 4.470 -0.004 0.000 0.235 44 S C 1.840 176.496 174.600 0.093 0.000 1.019 44 S CA 1.284 59.532 58.200 0.080 0.000 0.982 44 S CB -1.151 62.084 63.200 0.058 0.000 0.789 44 S HN 0.062 nan 8.310 nan 0.000 0.490 45 I N 2.273 122.888 120.570 0.075 0.000 3.172 45 I HA 0.063 4.230 4.170 -0.004 0.000 0.278 45 I C 2.354 178.576 176.117 0.175 0.000 1.174 45 I CA 1.319 62.690 61.300 0.119 0.000 1.445 45 I CB -0.485 37.563 38.000 0.079 0.000 1.175 45 I HN 0.480 nan 8.210 nan 0.000 0.447 46 T N -2.016 112.606 114.554 0.114 0.000 2.867 46 T HA -0.154 4.194 4.350 -0.004 0.000 0.268 46 T C 2.023 176.773 174.700 0.083 0.000 1.057 46 T CA 1.512 63.693 62.100 0.134 0.000 1.136 46 T CB -1.512 67.426 68.868 0.116 0.000 0.874 46 T HN 0.375 nan 8.240 nan 0.000 0.466 47 c N 0.467 119.050 118.600 -0.029 0.000 2.450 47 c HA 0.126 4.693 4.570 -0.004 0.000 0.279 47 c C 2.329 176.212 174.090 -0.346 0.000 1.335 47 c CA 0.036 56.217 56.329 -0.248 0.000 1.749 47 c CB -1.672 40.544 42.510 -0.490 0.000 1.963 47 c HN 0.676 nan 8.230 nan 0.000 0.501 48 Y N 1.800 121.967 120.300 -0.222 0.000 2.145 48 Y HA -0.226 4.322 4.550 -0.004 0.000 0.286 48 Y C 2.361 178.281 175.900 0.033 0.000 1.145 48 Y CA 1.784 59.874 58.100 -0.016 0.000 1.148 48 Y CB -0.526 37.976 38.460 0.069 0.000 0.981 48 Y HN 0.246 nan 8.280 nan 0.000 0.507 49 M N -1.213 118.412 119.600 0.042 0.000 2.080 49 M HA -0.227 4.250 4.480 -0.004 0.000 0.260 49 M C 2.120 178.380 176.300 -0.067 0.000 1.068 49 M CA 2.260 57.548 55.300 -0.019 0.000 1.109 49 M CB -0.829 31.868 32.600 0.162 0.000 1.342 49 M HN 0.459 nan 8.290 nan 0.000 0.405 50 Y N 0.394 120.644 120.300 -0.084 0.000 2.128 50 Y HA -0.334 4.214 4.550 -0.004 0.000 0.284 50 Y C 2.689 178.547 175.900 -0.071 0.000 1.154 50 Y CA 1.769 59.831 58.100 -0.064 0.000 1.149 50 Y CB -0.897 37.533 38.460 -0.049 0.000 0.976 50 Y HN 0.382 nan 8.280 nan 0.000 0.505 51 c N 0.012 118.447 118.600 -0.275 0.000 2.398 51 c HA -0.206 4.362 4.570 -0.004 0.000 0.276 51 c C 2.732 176.651 174.090 -0.285 0.000 1.222 51 c CA 1.532 57.711 56.329 -0.250 0.000 1.746 51 c CB -1.742 40.793 42.510 0.041 0.000 2.039 51 c HN 0.731 nan 8.230 nan 0.000 0.470 52 L N 0.616 121.637 121.223 -0.337 0.000 2.027 52 L HA 0.023 4.361 4.340 -0.004 0.000 0.206 52 L C 2.382 179.212 176.870 -0.067 0.000 1.074 52 L CA 1.834 56.543 54.840 -0.217 0.000 0.745 52 L CB -0.751 41.070 42.059 -0.397 0.000 0.898 52 L HN 0.387 nan 8.230 nan 0.000 0.433 53 L N -0.640 120.485 121.223 -0.164 0.000 2.079 53 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 53 L C 2.634 179.439 176.870 -0.109 0.000 1.081 53 L CA 1.434 56.209 54.840 -0.108 0.000 0.752 53 L CB -0.770 41.219 42.059 -0.115 0.000 0.896 53 L HN 0.391 nan 8.230 nan 0.000 0.433 54 E N 0.712 120.733 120.200 -0.298 0.000 2.106 54 E HA -0.204 4.143 4.350 -0.004 0.000 0.192 54 E C 2.185 178.701 176.600 -0.141 0.000 0.984 54 E CA 1.327 57.553 56.400 -0.290 0.000 0.806 54 E CB 0.101 29.468 29.700 -0.554 0.000 0.750 54 E HN 0.422 nan 8.360 nan 0.000 0.458 55 A N -0.005 122.748 122.820 -0.111 0.000 1.972 55 A HA -0.131 4.187 4.320 -0.004 0.000 0.219 55 A C 1.789 179.262 177.584 -0.185 0.000 1.169 55 A CA 0.953 52.919 52.037 -0.119 0.000 0.635 55 A CB -0.767 18.174 19.000 -0.097 0.000 0.810 55 A HN 0.263 nan 8.150 nan 0.000 0.446 56 F N 0.290 120.173 119.950 -0.111 0.000 2.731 56 F HA 0.124 4.649 4.527 -0.003 0.000 0.304 56 F C 1.195 176.948 175.800 -0.078 0.000 1.133 56 F CA 0.763 58.712 58.000 -0.086 0.000 1.380 56 F CB -0.023 38.925 39.000 -0.086 0.000 1.079 56 F HN 0.151 nan 8.300 nan 0.000 0.550 57 S N -0.045 115.667 115.700 0.019 0.000 3.521 57 S HA -0.237 4.230 4.470 -0.004 0.000 0.328 57 S C 1.256 175.866 174.600 0.017 0.000 1.165 57 S CA 0.565 58.765 58.200 -0.000 0.000 0.941 57 S CB -1.918 61.273 63.200 -0.015 0.000 0.951 57 S HN 0.445 nan 8.310 nan 0.000 0.539 58 L N -0.152 121.087 121.223 0.026 0.000 2.341 58 L HA 0.157 4.495 4.340 -0.004 0.000 0.214 58 L C 0.976 177.847 176.870 0.002 0.000 1.115 58 L CA 0.905 55.749 54.840 0.007 0.000 0.820 58 L CB 0.092 42.146 42.059 -0.009 0.000 0.944 58 L HN 0.511 nan 8.230 nan 0.000 0.452 59 V N -4.602 115.311 119.914 -0.002 0.000 3.114 59 V HA 0.540 4.657 4.120 -0.004 0.000 0.308 59 V C -1.195 174.924 176.094 0.041 0.000 1.168 59 V CA -1.166 61.155 62.300 0.036 0.000 1.015 59 V CB 1.994 33.868 31.823 0.085 0.000 1.050 59 V HN 0.075 nan 8.190 nan 0.000 0.433 60 D N 0.971 121.423 120.400 0.087 0.000 2.539 60 D HA 0.247 4.884 4.640 -0.004 0.000 0.280 60 D C 0.786 177.193 176.300 0.178 0.000 1.208 60 D CA 0.311 54.365 54.000 0.089 0.000 1.088 60 D CB 0.290 41.127 40.800 0.061 0.000 1.149 60 D HN 0.699 nan 8.370 nan 0.000 0.596 61 D N -1.350 119.135 120.400 0.143 0.000 2.351 61 D HA -0.178 4.459 4.640 -0.004 0.000 0.216 61 D C 0.353 176.725 176.300 0.120 0.000 0.968 61 D CA 0.898 55.001 54.000 0.172 0.000 0.899 61 D CB -0.341 40.518 40.800 0.098 0.000 0.907 61 D HN 0.638 nan 8.370 nan 0.000 0.514 62 E N -0.682 119.572 120.200 0.090 0.000 2.651 62 E HA 0.472 4.819 4.350 -0.004 0.000 0.208 62 E C 0.185 176.804 176.600 0.032 0.000 0.997 62 E CA 0.116 56.529 56.400 0.022 0.000 1.020 62 E CB 0.670 30.379 29.700 0.014 0.000 1.052 62 E HN 0.277 nan 8.360 nan 0.000 0.465 63 A N 1.431 124.339 122.820 0.147 0.000 2.860 63 A HA -0.194 4.124 4.320 -0.004 0.000 0.267 63 A C -0.263 177.387 177.584 0.111 0.000 1.421 63 A CA 0.399 52.553 52.037 0.195 0.000 0.831 63 A CB -2.047 16.988 19.000 0.060 0.000 1.041 63 A HN 0.362 nan 8.150 nan 0.000 0.623 64 N N -0.011 118.741 118.700 0.086 0.000 2.470 64 N HA 0.368 5.106 4.740 -0.004 0.000 0.268 64 N C 0.045 175.586 175.510 0.052 0.000 1.136 64 N CA 0.050 53.133 53.050 0.054 0.000 0.961 64 N CB 1.352 39.863 38.487 0.039 0.000 1.067 64 N HN 0.225 nan 8.380 nan 0.000 0.468 65 V N 1.863 121.799 119.914 0.037 0.000 2.555 65 V HA -0.027 4.090 4.120 -0.004 0.000 0.286 65 V C 0.634 176.736 176.094 0.013 0.000 1.044 65 V CA -0.324 61.990 62.300 0.024 0.000 1.026 65 V CB 1.058 32.888 31.823 0.013 0.000 0.981 65 V HN 0.548 nan 8.190 nan 0.000 0.480 66 D N 4.050 124.455 120.400 0.008 0.000 2.393 66 D HA 0.122 4.759 4.640 -0.004 0.000 0.232 66 D C 1.089 177.385 176.300 -0.008 0.000 1.192 66 D CA -0.026 53.975 54.000 0.002 0.000 0.882 66 D CB 1.035 41.836 40.800 0.002 0.000 1.038 66 D HN 0.647 nan 8.370 nan 0.000 0.499 67 E N 2.084 122.278 120.200 -0.009 0.000 2.110 67 E HA -0.169 4.178 4.350 -0.004 0.000 0.193 67 E C 0.769 177.355 176.600 -0.023 0.000 0.988 67 E CA 0.910 57.300 56.400 -0.017 0.000 0.804 67 E CB 0.336 30.027 29.700 -0.014 0.000 0.745 67 E HN 0.497 nan 8.360 nan 0.000 0.458 68 D N 0.523 120.912 120.400 -0.018 0.000 2.144 68 D HA -0.117 4.520 4.640 -0.004 0.000 0.200 68 D C 1.885 178.172 176.300 -0.023 0.000 0.978 68 D CA 0.711 54.698 54.000 -0.021 0.000 0.833 68 D CB -0.034 40.757 40.800 -0.015 0.000 0.961 68 D HN 0.120 nan 8.370 nan 0.000 0.470 69 I N 0.616 121.176 120.570 -0.018 0.000 2.252 69 I HA -0.152 4.015 4.170 -0.004 0.000 0.245 69 I C 2.401 178.501 176.117 -0.028 0.000 1.102 69 I CA 0.707 61.998 61.300 -0.014 0.000 1.385 69 I CB -0.885 37.115 38.000 -0.001 0.000 1.064 69 I HN 0.074 nan 8.210 nan 0.000 0.414 70 M N 0.618 120.195 119.600 -0.038 0.000 2.067 70 M HA -0.191 4.287 4.480 -0.004 0.000 0.260 70 M C 2.265 178.513 176.300 -0.086 0.000 1.069 70 M CA 1.844 57.106 55.300 -0.063 0.000 1.117 70 M CB -0.110 32.455 32.600 -0.059 0.000 1.334 70 M HN 0.088 nan 8.290 nan 0.000 0.407 71 L N -0.335 120.844 121.223 -0.073 0.000 2.131 71 L HA -0.113 4.225 4.340 -0.004 0.000 0.210 71 L C 2.459 179.279 176.870 -0.082 0.000 1.092 71 L CA 1.088 55.879 54.840 -0.083 0.000 0.759 71 L CB -1.175 40.847 42.059 -0.061 0.000 0.903 71 L HN 0.549 nan 8.230 nan 0.000 0.435 72 G N -0.273 108.490 108.800 -0.061 0.000 2.559 72 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.216 72 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.216 72 G C 1.563 176.427 174.900 -0.059 0.000 1.126 72 G CA 0.148 45.218 45.100 -0.050 0.000 0.778 72 G HN 0.274 nan 8.290 nan 0.000 0.543 73 L N -0.496 120.676 121.223 -0.085 0.000 2.291 73 L HA 0.203 4.540 4.340 -0.004 0.000 0.214 73 L C 0.957 177.744 176.870 -0.139 0.000 1.120 73 L CA 0.238 55.013 54.840 -0.107 0.000 0.799 73 L CB -0.188 41.781 42.059 -0.150 0.000 0.925 73 L HN 0.124 nan 8.230 nan 0.000 0.446 74 L N 0.002 121.129 121.223 -0.161 0.000 2.331 74 L HA 0.407 4.744 4.340 -0.004 0.000 0.275 74 L C -2.015 174.778 176.870 -0.129 0.000 1.022 74 L CA -2.116 52.602 54.840 -0.204 0.000 0.812 74 L CB 1.277 43.170 42.059 -0.276 0.000 1.257 74 L HN -0.204 nan 8.230 nan 0.000 0.435 75 P HA 0.058 nan 4.420 nan 0.000 0.273 75 P C -0.346 176.917 177.300 -0.061 0.000 1.250 75 P CA -0.316 62.745 63.100 -0.064 0.000 0.793 75 P CB 0.854 32.530 31.700 -0.040 0.000 1.011 76 D N 0.083 120.459 120.400 -0.040 0.000 2.149 76 D HA -0.178 4.459 4.640 -0.004 0.000 0.198 76 D C 1.927 178.209 176.300 -0.032 0.000 0.990 76 D CA 1.415 55.395 54.000 -0.034 0.000 0.839 76 D CB -0.257 40.530 40.800 -0.022 0.000 0.948 76 D HN 0.520 nan 8.370 nan 0.000 0.460 77 Q N 0.227 120.012 119.800 -0.025 0.000 2.369 77 Q HA -0.076 4.261 4.340 -0.004 0.000 0.206 77 Q C 1.837 177.825 176.000 -0.020 0.000 0.963 77 Q CA 0.663 56.457 55.803 -0.015 0.000 0.894 77 Q CB -0.343 28.394 28.738 -0.002 0.000 0.965 77 Q HN 0.350 nan 8.270 nan 0.000 0.475 78 L N 0.542 121.738 121.223 -0.045 0.000 2.607 78 L HA 0.064 4.402 4.340 -0.004 0.000 0.228 78 L C 2.085 178.908 176.870 -0.078 0.000 1.123 78 L CA -0.127 54.673 54.840 -0.066 0.000 0.890 78 L CB 0.150 42.129 42.059 -0.133 0.000 1.103 78 L HN 0.033 nan 8.230 nan 0.000 0.468 79 Q N 0.458 120.220 119.800 -0.063 0.000 2.084 79 Q HA -0.213 4.125 4.340 -0.004 0.000 0.202 79 Q C 1.777 177.751 176.000 -0.044 0.000 0.978 79 Q CA 1.537 57.304 55.803 -0.060 0.000 0.844 79 Q CB -0.009 28.701 28.738 -0.046 0.000 0.898 79 Q HN 0.563 nan 8.270 nan 0.000 0.426 80 E N 0.354 120.536 120.200 -0.030 0.000 2.051 80 E HA -0.140 4.208 4.350 -0.004 0.000 0.192 80 E C 2.188 178.778 176.600 -0.016 0.000 0.991 80 E CA 0.607 56.995 56.400 -0.019 0.000 0.799 80 E CB -0.040 29.654 29.700 -0.011 0.000 0.748 80 E HN 0.272 nan 8.360 nan 0.000 0.449 81 R N 0.433 120.925 120.500 -0.014 0.000 2.073 81 R HA -0.106 4.231 4.340 -0.004 0.000 0.234 81 R C 2.421 178.712 176.300 -0.015 0.000 1.134 81 R CA 1.124 57.223 56.100 -0.003 0.000 0.952 81 R CB -0.351 29.958 30.300 0.015 0.000 0.850 81 R HN 0.095 nan 8.270 nan 0.000 0.433 82 A N 1.318 124.110 122.820 -0.047 0.000 1.908 82 A HA -0.246 4.071 4.320 -0.004 0.000 0.218 82 A C 2.076 179.634 177.584 -0.044 0.000 1.181 82 A CA 1.418 53.414 52.037 -0.068 0.000 0.627 82 A CB -0.442 18.486 19.000 -0.120 0.000 0.818 82 A HN 0.372 nan 8.150 nan 0.000 0.445 83 Q N -0.857 118.921 119.800 -0.036 0.000 2.084 83 Q HA -0.140 4.198 4.340 -0.004 0.000 0.202 83 Q C 2.462 178.454 176.000 -0.014 0.000 0.978 83 Q CA 1.597 57.385 55.803 -0.025 0.000 0.844 83 Q CB -0.301 28.423 28.738 -0.022 0.000 0.898 83 Q HN 0.671 nan 8.270 nan 0.000 0.426 84 S N 0.137 115.832 115.700 -0.009 0.000 2.356 84 S HA -0.140 4.327 4.470 -0.004 0.000 0.223 84 S C 2.057 176.659 174.600 0.004 0.000 1.032 84 S CA 1.199 59.399 58.200 -0.000 0.000 1.005 84 S CB -0.216 62.986 63.200 0.005 0.000 0.867 84 S HN 0.222 nan 8.310 nan 0.000 0.449 85 V N 2.628 122.545 119.914 0.005 0.000 2.332 85 V HA -0.194 3.923 4.120 -0.004 0.000 0.248 85 V C 2.610 178.706 176.094 0.005 0.000 1.055 85 V CA 1.883 64.190 62.300 0.012 0.000 1.038 85 V CB -0.615 31.220 31.823 0.019 0.000 0.651 85 V HN 0.522 nan 8.190 nan 0.000 0.450 86 M N 0.350 119.946 119.600 -0.006 0.000 2.213 86 M HA -0.054 4.424 4.480 -0.004 0.000 0.263 86 M C 2.360 178.659 176.300 -0.003 0.000 1.062 86 M CA 1.900 57.195 55.300 -0.008 0.000 1.105 86 M CB -1.842 30.748 32.600 -0.016 0.000 1.385 86 M HN 0.451 nan 8.290 nan 0.000 0.417 87 G N 0.527 109.326 108.800 -0.002 0.000 2.450 87 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.220 87 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.220 87 G C 1.847 176.749 174.900 0.004 0.000 1.130 87 G CA 0.713 45.813 45.100 0.000 0.000 0.760 87 G HN 0.446 nan 8.290 nan 0.000 0.557 88 K N -0.969 119.435 120.400 0.006 0.000 2.243 88 K HA 0.105 4.423 4.320 -0.004 0.000 0.201 88 K C 1.868 178.473 176.600 0.008 0.000 1.051 88 K CA 0.658 56.950 56.287 0.008 0.000 0.970 88 K CB 0.151 32.658 32.500 0.012 0.000 0.755 88 K HN 0.336 nan 8.250 nan 0.000 0.465 89 c N 0.222 118.827 118.600 0.008 0.000 3.230 89 c HA 0.356 4.924 4.570 -0.004 0.000 0.300 89 c C 0.514 174.609 174.090 0.009 0.000 1.292 89 c CA -0.604 55.730 56.329 0.009 0.000 1.707 89 c CB 0.032 42.549 42.510 0.013 0.000 2.181 89 c HN 0.192 nan 8.230 nan 0.000 0.655 90 L N 2.410 123.636 121.223 0.007 0.000 2.334 90 L HA 0.496 4.833 4.340 -0.004 0.000 0.273 90 L C -2.024 174.851 176.870 0.007 0.000 1.013 90 L CA -1.369 53.475 54.840 0.007 0.000 0.816 90 L CB 0.918 42.980 42.059 0.004 0.000 1.278 90 L HN -0.006 nan 8.230 nan 0.000 0.431 91 P HA 0.128 nan 4.420 nan 0.000 0.274 91 P C -0.468 176.841 177.300 0.014 0.000 1.237 91 P CA -0.350 62.756 63.100 0.011 0.000 0.793 91 P CB 0.535 32.241 31.700 0.011 0.000 0.977 92 T N -1.305 113.261 114.554 0.019 0.000 2.856 92 T HA 0.431 4.778 4.350 -0.004 0.000 0.306 92 T C 0.318 175.031 174.700 0.020 0.000 1.062 92 T CA -0.458 61.656 62.100 0.024 0.000 1.083 92 T CB -0.029 68.859 68.868 0.034 0.000 0.984 92 T HN 0.650 nan 8.240 nan 0.000 0.542 93 S N -0.144 115.569 115.700 0.023 0.000 2.550 93 S HA 0.886 5.353 4.470 -0.004 0.000 0.270 93 S C -0.328 174.289 174.600 0.028 0.000 1.145 93 S CA -0.319 57.893 58.200 0.020 0.000 0.852 93 S CB 1.666 64.876 63.200 0.018 0.000 1.119 93 S HN 1.925 nan 8.310 nan 0.000 0.465 94 G N 0.545 109.358 108.800 0.022 0.000 2.337 94 G HA2 0.398 4.355 3.960 -0.004 0.000 0.298 94 G HA3 0.398 4.355 3.960 -0.004 0.000 0.298 94 G C 0.224 175.129 174.900 0.009 0.000 1.335 94 G CA 0.046 45.163 45.100 0.028 0.000 0.875 94 G HN 1.646 nan 8.290 nan 0.000 0.579 95 S N -1.117 114.587 115.700 0.007 0.000 2.470 95 S HA 0.335 4.802 4.470 -0.004 0.000 0.225 95 S C 0.575 175.162 174.600 -0.022 0.000 1.006 95 S CA 1.755 59.951 58.200 -0.006 0.000 0.934 95 S CB -0.226 62.972 63.200 -0.004 0.000 0.778 95 S HN 1.351 nan 8.310 nan 0.000 0.517 96 D N -0.899 119.480 120.400 -0.035 0.000 2.692 96 D HA 0.309 4.946 4.640 -0.004 0.000 0.303 96 D C 0.017 176.248 176.300 -0.116 0.000 1.278 96 D CA -0.844 53.113 54.000 -0.071 0.000 0.852 96 D CB -0.220 40.541 40.800 -0.065 0.000 1.375 96 D HN -0.203 nan 8.370 nan 0.000 0.453 97 N N -0.507 118.056 118.700 -0.227 0.000 2.149 97 N HA -0.102 4.635 4.740 -0.004 0.000 0.188 97 N C 1.529 176.866 175.510 -0.288 0.000 1.019 97 N CA 1.410 54.210 53.050 -0.417 0.000 0.857 97 N CB -0.594 37.296 38.487 -0.995 0.000 0.997 97 N HN 0.515 nan 8.380 nan 0.000 0.426 98 c N 0.169 118.657 118.600 -0.187 0.000 2.466 98 c HA 0.016 4.583 4.570 -0.004 0.000 0.278 98 c C 2.533 176.646 174.090 0.039 0.000 1.288 98 c CA 0.128 56.431 56.329 -0.044 0.000 1.722 98 c CB -1.414 41.069 42.510 -0.045 0.000 2.017 98 c HN 0.504 nan 8.230 nan 0.000 0.488 99 N N 0.904 119.616 118.700 0.020 0.000 2.188 99 N HA -0.103 4.634 4.740 -0.004 0.000 0.184 99 N C 1.665 177.247 175.510 0.120 0.000 1.018 99 N CA 1.231 54.333 53.050 0.085 0.000 0.858 99 N CB -0.197 38.313 38.487 0.039 0.000 0.989 99 N HN 0.454 nan 8.380 nan 0.000 0.426 100 K N -0.156 120.276 120.400 0.053 0.000 2.063 100 K HA -0.097 4.221 4.320 -0.004 0.000 0.208 100 K C 1.564 178.214 176.600 0.084 0.000 1.048 100 K CA 1.040 57.358 56.287 0.053 0.000 0.928 100 K CB -0.057 32.452 32.500 0.015 0.000 0.713 100 K HN 0.231 nan 8.250 nan 0.000 0.442 101 I N 0.080 120.717 120.570 0.112 0.000 2.286 101 I HA -0.230 3.938 4.170 -0.004 0.000 0.245 101 I C 2.240 178.445 176.117 0.146 0.000 1.104 101 I CA 1.186 62.568 61.300 0.137 0.000 1.397 101 I CB -1.151 36.961 38.000 0.186 0.000 1.072 101 I HN 0.154 nan 8.210 nan 0.000 0.417 102 Y N 2.600 122.942 120.300 0.069 0.000 2.114 102 Y HA -0.306 4.241 4.550 -0.005 0.000 0.282 102 Y C 2.299 178.238 175.900 0.065 0.000 1.165 102 Y CA 2.273 60.414 58.100 0.068 0.000 1.148 102 Y CB -0.756 37.730 38.460 0.044 0.000 0.972 102 Y HN 0.280 nan 8.280 nan 0.000 0.504 103 N N -0.271 118.420 118.700 -0.014 0.000 2.188 103 N HA -0.178 4.560 4.740 -0.004 0.000 0.184 103 N C 1.707 177.156 175.510 -0.101 0.000 1.018 103 N CA 0.974 53.961 53.050 -0.104 0.000 0.858 103 N CB -0.278 38.230 38.487 0.034 0.000 0.989 103 N HN 0.335 nan 8.380 nan 0.000 0.426 104 L N 1.306 122.514 121.223 -0.025 0.000 2.017 104 L HA -0.063 4.274 4.340 -0.004 0.000 0.208 104 L C 2.166 179.045 176.870 0.016 0.000 1.073 104 L CA 1.491 56.334 54.840 0.004 0.000 0.745 104 L CB -0.722 41.357 42.059 0.034 0.000 0.894 104 L HN 0.085 nan 8.230 nan 0.000 0.432 105 A N -0.704 122.131 122.820 0.026 0.000 1.902 105 A HA -0.245 4.072 4.320 -0.004 0.000 0.217 105 A C 2.358 179.988 177.584 0.077 0.000 1.181 105 A CA 1.946 54.078 52.037 0.158 0.000 0.623 105 A CB -0.612 18.518 19.000 0.217 0.000 0.818 105 A HN 0.430 nan 8.150 nan 0.000 0.443 106 K N -0.354 119.937 120.400 -0.183 0.000 2.057 106 K HA -0.130 4.187 4.320 -0.004 0.000 0.207 106 K C 2.023 178.573 176.600 -0.084 0.000 1.049 106 K CA 1.555 57.707 56.287 -0.226 0.000 0.931 106 K CB -1.083 31.154 32.500 -0.440 0.000 0.714 106 K HN 0.491 nan 8.250 nan 0.000 0.440 107 c N -0.417 118.149 118.600 -0.056 0.000 2.413 107 c HA -0.059 4.508 4.570 -0.004 0.000 0.276 107 c C 2.416 176.533 174.090 0.045 0.000 1.248 107 c CA 0.984 57.309 56.329 -0.006 0.000 1.742 107 c CB -0.814 41.694 42.510 -0.004 0.000 2.017 107 c HN 0.338 nan 8.230 nan 0.000 0.481 108 V N 0.519 120.489 119.914 0.094 0.000 2.358 108 V HA -0.229 3.888 4.120 -0.004 0.000 0.246 108 V C 2.617 178.853 176.094 0.238 0.000 1.047 108 V CA 2.232 64.625 62.300 0.156 0.000 1.035 108 V CB -0.873 31.050 31.823 0.167 0.000 0.658 108 V HN 0.629 nan 8.190 nan 0.000 0.452 109 Q N -0.051 119.914 119.800 0.275 0.000 2.050 109 Q HA -0.245 4.093 4.340 -0.004 0.000 0.202 109 Q C 2.251 178.289 176.000 0.064 0.000 0.980 109 Q CA 1.980 57.886 55.803 0.172 0.000 0.840 109 Q CB -0.043 28.622 28.738 -0.121 0.000 0.898 109 Q HN 0.720 nan 8.270 nan 0.000 0.424 110 E N -0.404 119.811 120.200 0.025 0.000 2.150 110 E HA -0.103 4.245 4.350 -0.004 0.000 0.193 110 E C 1.998 178.616 176.600 0.030 0.000 0.985 110 E CA 1.149 57.555 56.400 0.009 0.000 0.814 110 E CB 0.131 29.827 29.700 -0.007 0.000 0.752 110 E HN 0.195 nan 8.360 nan 0.000 0.466 111 S N -0.138 115.592 115.700 0.050 0.000 2.436 111 S HA 0.078 4.546 4.470 -0.004 0.000 0.228 111 S C 0.911 175.549 174.600 0.062 0.000 1.014 111 S CA 0.617 58.846 58.200 0.049 0.000 0.950 111 S CB 0.577 63.806 63.200 0.048 0.000 0.784 111 S HN 0.244 nan 8.310 nan 0.000 0.504 112 A N 1.694 124.569 122.820 0.092 0.000 3.370 112 A HA 0.469 4.787 4.320 -0.004 0.000 0.295 112 A C -2.120 175.531 177.584 0.112 0.000 1.030 112 A CA -0.910 51.190 52.037 0.106 0.000 0.883 112 A CB 0.545 19.631 19.000 0.143 0.000 1.191 112 A HN 0.122 nan 8.150 nan 0.000 0.507 113 P HA -0.060 nan 4.420 nan 0.000 0.233 113 P C 0.085 177.405 177.300 0.034 0.000 1.167 113 P CA 0.938 64.063 63.100 0.043 0.000 0.770 113 P CB 0.393 32.101 31.700 0.014 0.000 0.837 114 D N -0.033 120.391 120.400 0.040 0.000 2.323 114 D HA 0.009 4.646 4.640 -0.004 0.000 0.209 114 D C 1.019 177.328 176.300 0.015 0.000 0.973 114 D CA 0.639 54.652 54.000 0.022 0.000 0.874 114 D CB 0.349 41.161 40.800 0.022 0.000 0.930 114 D HN 0.188 nan 8.370 nan 0.000 0.521 115 V N -3.815 116.123 119.914 0.041 0.000 3.007 115 V HA 0.642 4.759 4.120 -0.004 0.000 0.311 115 V C -1.592 174.551 176.094 0.082 0.000 1.120 115 V CA -1.046 61.232 62.300 -0.038 0.000 0.980 115 V CB 3.201 34.962 31.823 -0.103 0.000 1.033 115 V HN 0.124 nan 8.190 nan 0.000 0.429 116 W N 4.774 125.868 121.300 -0.344 0.000 2.934 116 W HA 0.625 5.283 4.660 -0.003 0.000 0.333 116 W C -2.535 173.787 176.519 -0.329 0.000 1.035 116 W CA -0.830 56.389 57.345 -0.210 0.000 1.256 116 W CB 1.977 31.369 29.460 -0.114 0.000 1.306 116 W HN 0.642 nan 8.180 nan 0.000 0.430 117 F N 5.055 124.686 119.950 -0.532 0.000 2.404 117 F HA 0.450 4.975 4.527 -0.004 0.000 0.339 117 F C 0.676 176.074 175.800 -0.671 0.000 1.105 117 F CA -0.511 57.215 58.000 -0.457 0.000 1.087 117 F CB 1.380 40.189 39.000 -0.319 0.000 1.143 117 F HN 0.101 nan 8.300 nan 0.000 0.491 118 V N 2.528 122.298 119.914 -0.240 0.000 2.709 118 V HA 0.592 4.709 4.120 -0.004 0.000 0.308 118 V C -0.132 175.876 176.094 -0.143 0.000 1.062 118 V CA -1.180 60.985 62.300 -0.226 0.000 0.901 118 V CB 1.190 32.947 31.823 -0.110 0.000 1.003 118 V HN 0.709 nan 8.190 nan 0.000 0.425 119 I N 0.000 120.452 120.570 -0.197 0.000 2.984 119 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 119 I CA 0.000 61.144 61.300 -0.260 0.000 1.566 119 I CB 0.000 37.711 38.000 -0.482 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494