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 3cz2_1_A DATA FIRST_RESID 2 DATA SEQUENCE PDWVPPEVFD LVAEDKARcM SEHGTTQAQI DDVDKGNLVN EPSITcYMYc DATA SEQUENCE LLEAFSLVDD EANVDEDIML GLLPDQLQER AQSVMGKcLP TSGSDNcNKI DATA SEQUENCE YNLAKcVQES APDVWFVI 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 0.000 177.341 177.300 0.069 0.000 1.155 2 P CA 0.000 63.126 63.100 0.043 0.000 0.800 2 P CB 0.000 31.720 31.700 0.033 0.000 0.726 3 D N 0.678 121.115 120.400 0.061 0.000 2.317 3 D HA 0.169 4.816 4.640 0.013 0.000 0.252 3 D C -0.643 175.731 176.300 0.125 0.000 1.174 3 D CA -0.176 53.880 54.000 0.094 0.000 0.866 3 D CB 0.492 41.331 40.800 0.065 0.000 1.127 3 D HN 0.069 nan 8.370 nan 0.000 0.467 4 W N 4.247 125.547 121.300 0.000 0.000 2.295 4 W HA 0.148 4.815 4.660 0.013 0.000 0.335 4 W C -0.797 175.721 176.519 -0.002 0.000 1.351 4 W CA 0.087 57.431 57.345 -0.001 0.000 1.273 4 W CB 0.383 29.843 29.460 -0.001 0.000 1.214 4 W HN 0.045 nan 8.180 nan 0.000 0.563 5 V N 8.355 127.849 119.914 -0.699 0.000 2.735 5 V HA 0.357 4.485 4.120 0.013 0.000 0.310 5 V C -1.986 173.294 176.094 -1.356 0.000 1.061 5 V CA -2.415 59.472 62.300 -0.687 0.000 0.913 5 V CB 1.852 33.459 31.823 -0.360 0.000 1.005 5 V HN 0.409 nan 8.190 nan 0.000 0.428 6 P HA 0.249 nan 4.420 nan 0.000 0.266 6 P C -2.488 174.526 177.300 -0.476 0.000 1.215 6 P CA -0.583 62.058 63.100 -0.764 0.000 0.763 6 P CB -0.250 31.314 31.700 -0.226 0.000 0.806 7 P HA 0.262 nan 4.420 nan 0.000 0.279 7 P C -0.422 176.762 177.300 -0.194 0.000 1.252 7 P CA -0.602 62.356 63.100 -0.236 0.000 0.811 7 P CB 0.769 32.376 31.700 -0.155 0.000 1.035 8 E N 0.429 120.505 120.200 -0.206 0.000 2.351 8 E HA 0.189 4.547 4.350 0.013 0.000 0.266 8 E C -0.698 175.575 176.600 -0.546 0.000 1.031 8 E CA -0.325 55.849 56.400 -0.376 0.000 0.911 8 E CB 0.308 29.784 29.700 -0.374 0.000 0.986 8 E HN 0.104 nan 8.360 nan 0.000 0.446 9 V N 6.194 125.801 119.914 -0.512 0.000 2.465 9 V HA 0.238 4.366 4.120 0.013 0.000 0.279 9 V C -0.398 175.393 176.094 -0.504 0.000 1.045 9 V CA -0.132 61.957 62.300 -0.352 0.000 0.938 9 V CB 0.497 32.231 31.823 -0.148 0.000 0.986 9 V HN 0.545 nan 8.190 nan 0.000 0.467 10 F N 2.651 122.614 119.950 0.022 0.000 2.445 10 F HA 0.329 4.864 4.527 0.013 0.000 0.348 10 F C 0.294 176.112 175.800 0.031 0.000 1.125 10 F CA -0.788 57.225 58.000 0.022 0.000 0.983 10 F CB 1.475 40.482 39.000 0.013 0.000 1.198 10 F HN 0.425 nan 8.300 nan 0.000 0.436 11 D N 4.708 125.237 120.400 0.215 0.000 2.342 11 D HA 0.080 4.727 4.640 0.013 0.000 0.260 11 D C 1.093 177.485 176.300 0.153 0.000 1.278 11 D CA 0.395 54.486 54.000 0.152 0.000 0.910 11 D CB 0.833 41.705 40.800 0.120 0.000 1.079 11 D HN 0.578 nan 8.370 nan 0.000 0.496 12 L N 3.574 124.878 121.223 0.135 0.000 2.013 12 L HA -0.232 4.115 4.340 0.013 0.000 0.212 12 L C 2.440 179.381 176.870 0.117 0.000 1.073 12 L CA 0.849 55.747 54.840 0.097 0.000 0.753 12 L CB -0.266 41.842 42.059 0.081 0.000 0.890 12 L HN 0.354 nan 8.230 nan 0.000 0.432 13 V N -0.119 119.911 119.914 0.194 0.000 2.343 13 V HA -0.317 3.810 4.120 0.013 0.000 0.247 13 V C 2.716 178.906 176.094 0.160 0.000 1.051 13 V CA 1.862 64.302 62.300 0.234 0.000 1.036 13 V CB -0.922 31.027 31.823 0.211 0.000 0.654 13 V HN 0.510 nan 8.190 nan 0.000 0.451 14 A N -0.464 122.437 122.820 0.135 0.000 1.902 14 A HA -0.195 4.133 4.320 0.013 0.000 0.217 14 A C 2.204 179.856 177.584 0.113 0.000 1.181 14 A CA 1.641 53.751 52.037 0.123 0.000 0.623 14 A CB -0.412 18.657 19.000 0.115 0.000 0.818 14 A HN 0.527 nan 8.150 nan 0.000 0.443 15 E N 0.574 120.834 120.200 0.100 0.000 2.077 15 E HA -0.175 4.183 4.350 0.013 0.000 0.193 15 E C 1.559 178.185 176.600 0.043 0.000 0.989 15 E CA 1.369 57.804 56.400 0.059 0.000 0.800 15 E CB -0.509 29.202 29.700 0.019 0.000 0.746 15 E HN 0.581 nan 8.360 nan 0.000 0.452 16 D N 0.988 121.411 120.400 0.039 0.000 2.104 16 D HA -0.137 4.511 4.640 0.013 0.000 0.194 16 D C 1.898 178.245 176.300 0.079 0.000 0.994 16 D CA 1.075 55.087 54.000 0.019 0.000 0.830 16 D CB -0.177 40.614 40.800 -0.014 0.000 0.959 16 D HN 0.162 nan 8.370 nan 0.000 0.452 17 K N 0.607 121.088 120.400 0.136 0.000 2.032 17 K HA -0.082 4.246 4.320 0.013 0.000 0.209 17 K C 2.180 178.931 176.600 0.251 0.000 1.048 17 K CA 1.224 57.656 56.287 0.242 0.000 0.927 17 K CB -0.137 32.515 32.500 0.254 0.000 0.712 17 K HN 0.037 nan 8.250 nan 0.000 0.441 18 A N 1.601 124.514 122.820 0.155 0.000 1.883 18 A HA -0.227 4.101 4.320 0.013 0.000 0.217 18 A C 2.136 179.780 177.584 0.101 0.000 1.186 18 A CA 1.739 53.844 52.037 0.115 0.000 0.624 18 A CB -0.532 18.515 19.000 0.079 0.000 0.822 18 A HN 0.258 nan 8.150 nan 0.000 0.444 19 R N -0.716 119.829 120.500 0.076 0.000 2.066 19 R HA -0.141 4.207 4.340 0.013 0.000 0.232 19 R C 2.217 178.565 176.300 0.080 0.000 1.131 19 R CA 1.943 58.069 56.100 0.044 0.000 0.955 19 R CB -0.671 29.633 30.300 0.007 0.000 0.851 19 R HN 0.583 nan 8.270 nan 0.000 0.432 20 c N 0.675 119.369 118.600 0.156 0.000 2.432 20 c HA -0.083 4.494 4.570 0.013 0.000 0.277 20 c C 2.711 177.069 174.090 0.446 0.000 1.249 20 c CA 0.751 57.258 56.329 0.297 0.000 1.725 20 c CB -0.870 41.763 42.510 0.206 0.000 2.028 20 c HN 0.621 nan 8.230 nan 0.000 0.477 21 M N 1.101 120.968 119.600 0.444 0.000 2.088 21 M HA -0.242 4.246 4.480 0.013 0.000 0.256 21 M C 2.527 178.903 176.300 0.127 0.000 1.071 21 M CA 2.510 57.953 55.300 0.239 0.000 1.097 21 M CB -0.376 32.303 32.600 0.131 0.000 1.315 21 M HN 0.503 nan 8.290 nan 0.000 0.406 22 S N -0.356 115.393 115.700 0.081 0.000 2.383 22 S HA -0.162 4.316 4.470 0.013 0.000 0.227 22 S C 1.538 176.114 174.600 -0.039 0.000 1.026 22 S CA 1.624 59.835 58.200 0.018 0.000 0.981 22 S CB -0.387 62.818 63.200 0.009 0.000 0.818 22 S HN 0.619 nan 8.310 nan 0.000 0.472 23 E N -0.764 119.370 120.200 -0.111 0.000 2.274 23 E HA -0.048 4.309 4.350 0.013 0.000 0.194 23 E C 0.847 177.144 176.600 -0.506 0.000 0.996 23 E CA 0.760 56.956 56.400 -0.340 0.000 0.840 23 E CB 0.024 29.416 29.700 -0.514 0.000 0.772 23 E HN 0.666 nan 8.360 nan 0.000 0.491 24 H N -1.452 117.665 119.070 0.077 0.000 2.923 24 H HA 0.210 4.775 4.556 0.015 0.000 0.268 24 H C 0.897 176.256 175.328 0.052 0.000 1.148 24 H CA 0.547 56.640 56.048 0.076 0.000 1.146 24 H CB 1.297 31.139 29.762 0.134 0.000 1.607 24 H HN 0.213 nan 8.280 nan 0.000 0.566 25 G N 2.291 111.147 108.800 0.093 0.000 2.249 25 G HA2 -0.286 3.682 3.960 0.013 0.000 0.273 25 G HA3 -0.286 3.682 3.960 0.013 0.000 0.273 25 G C 0.099 175.024 174.900 0.040 0.000 1.036 25 G CA 0.724 45.854 45.100 0.051 0.000 0.824 25 G HN 0.326 nan 8.290 nan 0.000 0.504 26 T N 1.311 115.887 114.554 0.037 0.000 2.817 26 T HA 0.561 4.919 4.350 0.013 0.000 0.293 26 T C 0.982 175.636 174.700 -0.076 0.000 0.964 26 T CA 0.341 62.416 62.100 -0.041 0.000 1.085 26 T CB 1.489 70.265 68.868 -0.153 0.000 0.921 26 T HN 0.833 nan 8.240 nan 0.000 0.502 27 T N 0.909 115.420 114.554 -0.072 0.000 2.849 27 T HA 0.213 4.571 4.350 0.013 0.000 0.284 27 T C 1.339 175.986 174.700 -0.088 0.000 1.004 27 T CA -0.675 61.390 62.100 -0.058 0.000 1.021 27 T CB 1.040 69.887 68.868 -0.035 0.000 1.013 27 T HN 0.379 nan 8.240 nan 0.000 0.527 28 Q N 1.009 120.776 119.800 -0.056 0.000 2.124 28 Q HA 0.027 4.375 4.340 0.013 0.000 0.202 28 Q C 2.322 178.299 176.000 -0.037 0.000 0.977 28 Q CA 2.179 57.955 55.803 -0.046 0.000 0.850 28 Q CB -1.123 27.605 28.738 -0.016 0.000 0.901 28 Q HN 0.916 nan 8.270 nan 0.000 0.429 29 A N 0.024 122.827 122.820 -0.029 0.000 1.902 29 A HA -0.235 4.092 4.320 0.013 0.000 0.217 29 A C 2.023 179.594 177.584 -0.022 0.000 1.181 29 A CA 1.641 53.667 52.037 -0.018 0.000 0.623 29 A CB -0.518 18.474 19.000 -0.013 0.000 0.818 29 A HN 0.546 nan 8.150 nan 0.000 0.443 30 Q N -0.683 119.092 119.800 -0.042 0.000 2.119 30 Q HA -0.061 4.286 4.340 0.013 0.000 0.201 30 Q C 2.016 177.987 176.000 -0.048 0.000 0.972 30 Q CA 1.364 57.141 55.803 -0.042 0.000 0.847 30 Q CB -0.275 28.427 28.738 -0.061 0.000 0.903 30 Q HN 0.743 nan 8.270 nan 0.000 0.433 31 I N 1.141 121.645 120.570 -0.111 0.000 2.226 31 I HA -0.286 3.892 4.170 0.013 0.000 0.245 31 I C 1.561 177.699 176.117 0.036 0.000 1.100 31 I CA 1.041 62.282 61.300 -0.098 0.000 1.374 31 I CB -0.229 37.674 38.000 -0.162 0.000 1.057 31 I HN 0.153 nan 8.210 nan 0.000 0.413 32 D N 0.773 121.187 120.400 0.023 0.000 2.144 32 D HA -0.172 4.475 4.640 0.013 0.000 0.199 32 D C 1.754 178.086 176.300 0.053 0.000 0.984 32 D CA 1.199 55.226 54.000 0.045 0.000 0.834 32 D CB -0.386 40.430 40.800 0.026 0.000 0.955 32 D HN 0.320 nan 8.370 nan 0.000 0.465 33 D N 0.218 120.639 120.400 0.035 0.000 2.117 33 D HA -0.091 4.557 4.640 0.013 0.000 0.197 33 D C 2.290 178.623 176.300 0.055 0.000 0.987 33 D CA 0.417 54.434 54.000 0.028 0.000 0.829 33 D CB -0.113 40.695 40.800 0.013 0.000 0.961 33 D HN 0.086 nan 8.370 nan 0.000 0.460 34 V N 1.544 121.526 119.914 0.114 0.000 2.358 34 V HA -0.177 3.950 4.120 0.013 0.000 0.246 34 V C 1.692 178.003 176.094 0.362 0.000 1.047 34 V CA 1.521 63.955 62.300 0.224 0.000 1.035 34 V CB -0.367 31.630 31.823 0.289 0.000 0.658 34 V HN 0.039 nan 8.190 nan 0.000 0.452 35 D N -0.049 120.525 120.400 0.290 0.000 2.263 35 D HA -0.104 4.544 4.640 0.013 0.000 0.208 35 D C 2.031 178.511 176.300 0.301 0.000 0.971 35 D CA 0.809 54.998 54.000 0.316 0.000 0.867 35 D CB -0.104 40.813 40.800 0.195 0.000 0.929 35 D HN 0.333 nan 8.370 nan 0.000 0.492 36 K N -0.686 119.809 120.400 0.159 0.000 2.379 36 K HA 0.178 4.505 4.320 0.013 0.000 0.194 36 K C 1.282 177.809 176.600 -0.121 0.000 1.031 36 K CA 0.580 56.902 56.287 0.059 0.000 1.037 36 K CB 0.949 33.455 32.500 0.010 0.000 0.824 36 K HN 0.168 nan 8.250 nan 0.000 0.516 37 G N 2.092 110.709 108.800 -0.305 0.000 2.134 37 G HA2 -0.175 3.793 3.960 0.013 0.000 0.209 37 G HA3 -0.175 3.793 3.960 0.013 0.000 0.209 37 G C -0.412 174.109 174.900 -0.631 0.000 0.993 37 G CA -0.513 43.946 45.100 -1.068 0.000 0.669 37 G HN 0.211 nan 8.290 nan 0.000 0.519 38 N N 0.640 119.169 118.700 -0.285 0.000 2.425 38 N HA 0.637 5.384 4.740 0.013 0.000 0.268 38 N C 0.074 175.538 175.510 -0.077 0.000 0.991 38 N CA 0.005 52.956 53.050 -0.166 0.000 0.931 38 N CB 1.654 40.086 38.487 -0.091 0.000 1.130 38 N HN 0.329 nan 8.380 nan 0.000 0.493 39 L N 1.158 122.357 121.223 -0.040 0.000 2.341 39 L HA 0.691 5.039 4.340 0.013 0.000 0.267 39 L C -0.017 176.942 176.870 0.149 0.000 1.009 39 L CA -1.297 53.595 54.840 0.088 0.000 0.819 39 L CB 2.045 44.179 42.059 0.126 0.000 1.323 39 L HN 0.199 nan 8.230 nan 0.000 0.425 40 V N -1.556 118.447 119.914 0.148 0.000 2.876 40 V HA 0.463 4.591 4.120 0.013 0.000 0.312 40 V C -0.432 175.578 176.094 -0.139 0.000 1.085 40 V CA -0.859 61.466 62.300 0.041 0.000 0.945 40 V CB 1.894 33.715 31.823 -0.004 0.000 1.017 40 V HN 0.743 nan 8.190 nan 0.000 0.428 41 N N 2.272 120.699 118.700 -0.455 0.000 3.254 41 N HA 0.191 4.939 4.740 0.013 0.000 0.308 41 N C -0.313 175.019 175.510 -0.296 0.000 1.281 41 N CA 0.206 52.818 53.050 -0.730 0.000 1.212 41 N CB -0.552 37.391 38.487 -0.907 0.000 1.478 41 N HN 0.915 nan 8.380 nan 0.000 0.548 42 E N 0.217 120.323 120.200 -0.157 0.000 2.234 42 E HA 0.257 4.615 4.350 0.013 0.000 0.266 42 E C -1.862 174.721 176.600 -0.028 0.000 0.877 42 E CA -2.109 54.247 56.400 -0.074 0.000 0.758 42 E CB 1.922 31.598 29.700 -0.040 0.000 1.170 42 E HN 0.131 nan 8.360 nan 0.000 0.415 43 P HA -0.259 nan 4.420 nan 0.000 0.216 43 P C 1.427 178.750 177.300 0.038 0.000 1.150 43 P CA 1.490 64.594 63.100 0.006 0.000 0.843 43 P CB 0.174 31.881 31.700 0.012 0.000 0.787 44 S N -1.712 114.019 115.700 0.052 0.000 2.419 44 S HA -0.121 4.357 4.470 0.013 0.000 0.233 44 S C 1.855 176.511 174.600 0.094 0.000 1.016 44 S CA 0.981 59.232 58.200 0.085 0.000 0.974 44 S CB -1.101 62.130 63.200 0.052 0.000 0.786 44 S HN -0.036 nan 8.310 nan 0.000 0.492 45 I N 2.432 123.051 120.570 0.082 0.000 2.499 45 I HA -0.057 4.121 4.170 0.013 0.000 0.243 45 I C 3.030 179.263 176.117 0.194 0.000 1.085 45 I CA 1.778 63.158 61.300 0.133 0.000 1.422 45 I CB -1.816 36.248 38.000 0.107 0.000 1.165 45 I HN 0.553 nan 8.210 nan 0.000 0.440 46 T N -0.988 113.648 114.554 0.138 0.000 2.821 46 T HA -0.151 4.207 4.350 0.013 0.000 0.267 46 T C 2.098 176.868 174.700 0.116 0.000 1.046 46 T CA 1.231 63.429 62.100 0.163 0.000 1.139 46 T CB -0.977 67.977 68.868 0.143 0.000 0.871 46 T HN 0.259 nan 8.240 nan 0.000 0.454 47 c N 0.308 118.904 118.600 -0.007 0.000 2.450 47 c HA 0.136 4.714 4.570 0.013 0.000 0.279 47 c C 2.354 176.242 174.090 -0.336 0.000 1.335 47 c CA 0.043 56.235 56.329 -0.227 0.000 1.749 47 c CB -1.651 40.584 42.510 -0.459 0.000 1.963 47 c HN 0.660 nan 8.230 nan 0.000 0.501 48 Y N 1.599 121.760 120.300 -0.232 0.000 2.145 48 Y HA -0.233 4.325 4.550 0.013 0.000 0.286 48 Y C 2.387 178.325 175.900 0.063 0.000 1.145 48 Y CA 1.785 59.867 58.100 -0.029 0.000 1.148 48 Y CB -0.493 38.012 38.460 0.074 0.000 0.981 48 Y HN 0.248 nan 8.280 nan 0.000 0.507 49 M N -1.419 118.233 119.600 0.088 0.000 2.065 49 M HA -0.274 4.213 4.480 0.013 0.000 0.259 49 M C 2.118 178.414 176.300 -0.007 0.000 1.069 49 M CA 2.303 57.622 55.300 0.033 0.000 1.110 49 M CB -0.906 31.796 32.600 0.171 0.000 1.328 49 M HN 0.419 nan 8.290 nan 0.000 0.405 50 Y N 0.044 120.306 120.300 -0.062 0.000 2.102 50 Y HA -0.413 4.143 4.550 0.010 0.000 0.280 50 Y C 2.844 178.696 175.900 -0.080 0.000 1.178 50 Y CA 1.917 59.981 58.100 -0.060 0.000 1.146 50 Y CB -0.383 38.041 38.460 -0.061 0.000 0.968 50 Y HN 0.420 nan 8.280 nan 0.000 0.504 51 c N 0.337 119.026 118.600 0.148 0.000 2.429 51 c HA -0.194 4.384 4.570 0.013 0.000 0.277 51 c C 2.651 176.726 174.090 -0.026 0.000 1.262 51 c CA 1.360 57.749 56.329 0.100 0.000 1.733 51 c CB -1.534 41.047 42.510 0.120 0.000 2.010 51 c HN 0.667 nan 8.230 nan 0.000 0.483 52 L N 0.260 121.393 121.223 -0.151 0.000 2.012 52 L HA -0.164 4.184 4.340 0.013 0.000 0.210 52 L C 2.654 179.554 176.870 0.050 0.000 1.073 52 L CA 1.639 56.425 54.840 -0.090 0.000 0.748 52 L CB -0.674 41.271 42.059 -0.190 0.000 0.891 52 L HN 0.423 nan 8.230 nan 0.000 0.431 53 L N -0.491 120.716 121.223 -0.028 0.000 2.056 53 L HA -0.220 4.127 4.340 0.013 0.000 0.207 53 L C 2.563 179.414 176.870 -0.032 0.000 1.078 53 L CA 1.282 56.100 54.840 -0.036 0.000 0.749 53 L CB -0.491 41.471 42.059 -0.162 0.000 0.901 53 L HN 0.326 nan 8.230 nan 0.000 0.433 54 E N 0.571 120.724 120.200 -0.078 0.000 2.204 54 E HA -0.212 4.146 4.350 0.013 0.000 0.195 54 E C 2.082 178.643 176.600 -0.065 0.000 0.990 54 E CA 0.954 57.325 56.400 -0.050 0.000 0.821 54 E CB 0.044 29.782 29.700 0.063 0.000 0.750 54 E HN 0.456 nan 8.360 nan 0.000 0.477 55 A N -0.332 122.416 122.820 -0.121 0.000 2.216 55 A HA -0.051 4.276 4.320 0.013 0.000 0.214 55 A C 0.901 178.099 177.584 -0.644 0.000 1.160 55 A CA 0.564 52.390 52.037 -0.352 0.000 0.725 55 A CB -0.204 18.536 19.000 -0.434 0.000 0.784 55 A HN 0.317 nan 8.150 nan 0.000 0.472 56 F N -1.116 118.798 119.950 -0.060 0.000 2.735 56 F HA 0.243 4.776 4.527 0.011 0.000 0.308 56 F C 1.169 176.929 175.800 -0.068 0.000 1.112 56 F CA 0.163 58.125 58.000 -0.064 0.000 1.235 56 F CB 0.004 38.957 39.000 -0.079 0.000 1.027 56 F HN 0.088 nan 8.300 nan 0.000 0.528 57 S N 0.243 115.955 115.700 0.020 0.000 3.445 57 S HA -0.248 4.230 4.470 0.013 0.000 0.319 57 S C 1.468 176.062 174.600 -0.011 0.000 1.209 57 S CA 0.761 58.959 58.200 -0.003 0.000 0.934 57 S CB -1.775 61.424 63.200 -0.001 0.000 0.999 57 S HN 0.469 nan 8.310 nan 0.000 0.582 58 L N -0.584 120.634 121.223 -0.009 0.000 2.201 58 L HA 0.141 4.489 4.340 0.013 0.000 0.212 58 L C 1.080 177.889 176.870 -0.102 0.000 1.105 58 L CA 1.072 55.877 54.840 -0.058 0.000 0.775 58 L CB -0.010 42.005 42.059 -0.072 0.000 0.913 58 L HN 0.415 nan 8.230 nan 0.000 0.440 59 V N -0.658 119.178 119.914 -0.130 0.000 3.007 59 V HA 0.278 4.406 4.120 0.013 0.000 0.311 59 V C -1.078 174.960 176.094 -0.094 0.000 1.120 59 V CA -1.025 61.174 62.300 -0.168 0.000 0.980 59 V CB 2.208 33.796 31.823 -0.391 0.000 1.033 59 V HN 0.248 nan 8.190 nan 0.000 0.429 60 D N 2.944 123.325 120.400 -0.033 0.000 2.376 60 D HA 0.121 4.769 4.640 0.013 0.000 0.268 60 D C 0.257 176.639 176.300 0.137 0.000 1.252 60 D CA 0.448 54.468 54.000 0.034 0.000 1.041 60 D CB 0.296 41.114 40.800 0.031 0.000 1.109 60 D HN 0.671 nan 8.370 nan 0.000 0.552 61 D N -2.450 118.036 120.400 0.144 0.000 2.395 61 D HA 0.056 4.703 4.640 0.013 0.000 0.226 61 D C -0.053 176.338 176.300 0.152 0.000 1.146 61 D CA -0.117 53.996 54.000 0.190 0.000 0.830 61 D CB -0.341 40.517 40.800 0.096 0.000 0.958 61 D HN 0.574 nan 8.370 nan 0.000 0.501 62 E N -0.170 120.129 120.200 0.163 0.000 2.876 62 E HA 0.428 4.786 4.350 0.013 0.000 0.208 62 E C 0.196 176.890 176.600 0.157 0.000 0.981 62 E CA -0.082 56.392 56.400 0.123 0.000 1.174 62 E CB 0.857 30.598 29.700 0.068 0.000 1.047 62 E HN 0.244 nan 8.360 nan 0.000 0.477 63 A N 1.290 124.274 122.820 0.273 0.000 2.887 63 A HA -0.196 4.132 4.320 0.013 0.000 0.257 63 A C -0.280 177.343 177.584 0.066 0.000 1.372 63 A CA 0.512 52.675 52.037 0.211 0.000 0.879 63 A CB -1.936 17.207 19.000 0.239 0.000 1.082 63 A HN 0.342 nan 8.150 nan 0.000 0.703 64 N N 0.022 118.746 118.700 0.040 0.000 2.419 64 N HA 0.438 5.186 4.740 0.013 0.000 0.264 64 N C -0.196 175.295 175.510 -0.031 0.000 1.031 64 N CA 0.016 53.069 53.050 0.006 0.000 0.951 64 N CB 1.575 40.070 38.487 0.013 0.000 1.101 64 N HN 0.210 nan 8.380 nan 0.000 0.488 65 V N 1.698 121.587 119.914 -0.041 0.000 2.567 65 V HA 0.074 4.201 4.120 0.013 0.000 0.289 65 V C 0.415 176.480 176.094 -0.049 0.000 1.049 65 V CA -0.514 61.748 62.300 -0.064 0.000 0.969 65 V CB 1.575 33.359 31.823 -0.065 0.000 0.995 65 V HN 0.527 nan 8.190 nan 0.000 0.471 66 D N 3.425 123.792 120.400 -0.055 0.000 2.467 66 D HA 0.195 4.843 4.640 0.013 0.000 0.220 66 D C 1.013 177.282 176.300 -0.052 0.000 1.103 66 D CA -0.174 53.799 54.000 -0.044 0.000 0.886 66 D CB 1.135 41.912 40.800 -0.038 0.000 1.025 66 D HN 0.638 nan 8.370 nan 0.000 0.514 67 E N 1.824 121.997 120.200 -0.045 0.000 2.110 67 E HA -0.166 4.192 4.350 0.013 0.000 0.193 67 E C 0.759 177.328 176.600 -0.052 0.000 0.988 67 E CA 0.883 57.253 56.400 -0.049 0.000 0.804 67 E CB 0.403 30.081 29.700 -0.036 0.000 0.745 67 E HN 0.488 nan 8.360 nan 0.000 0.458 68 D N 0.810 121.185 120.400 -0.042 0.000 2.097 68 D HA -0.102 4.546 4.640 0.013 0.000 0.197 68 D C 2.075 178.346 176.300 -0.048 0.000 0.984 68 D CA 0.768 54.744 54.000 -0.040 0.000 0.826 68 D CB -0.203 40.579 40.800 -0.029 0.000 0.973 68 D HN 0.170 nan 8.370 nan 0.000 0.460 69 I N 0.762 121.303 120.570 -0.047 0.000 2.163 69 I HA -0.291 3.886 4.170 0.013 0.000 0.243 69 I C 2.629 178.696 176.117 -0.083 0.000 1.085 69 I CA 0.961 62.230 61.300 -0.052 0.000 1.347 69 I CB -0.264 37.714 38.000 -0.038 0.000 1.044 69 I HN 0.004 nan 8.210 nan 0.000 0.408 70 M N 0.706 120.247 119.600 -0.099 0.000 2.080 70 M HA -0.247 4.241 4.480 0.013 0.000 0.260 70 M C 2.359 178.559 176.300 -0.166 0.000 1.068 70 M CA 1.932 57.141 55.300 -0.151 0.000 1.109 70 M CB -0.075 32.435 32.600 -0.151 0.000 1.342 70 M HN 0.187 nan 8.290 nan 0.000 0.405 71 L N -0.470 120.682 121.223 -0.119 0.000 2.042 71 L HA -0.179 4.169 4.340 0.013 0.000 0.210 71 L C 2.571 179.381 176.870 -0.100 0.000 1.076 71 L CA 1.431 56.209 54.840 -0.104 0.000 0.749 71 L CB -1.461 40.558 42.059 -0.067 0.000 0.893 71 L HN 0.527 nan 8.230 nan 0.000 0.432 72 G N -0.010 108.737 108.800 -0.088 0.000 2.450 72 G HA2 -0.227 3.741 3.960 0.013 0.000 0.220 72 G HA3 -0.227 3.741 3.960 0.013 0.000 0.220 72 G C 1.599 176.440 174.900 -0.099 0.000 1.130 72 G CA 0.579 45.633 45.100 -0.077 0.000 0.760 72 G HN 0.283 nan 8.290 nan 0.000 0.557 73 L N -0.152 120.985 121.223 -0.144 0.000 2.270 73 L HA 0.245 4.593 4.340 0.013 0.000 0.210 73 L C 1.150 177.900 176.870 -0.200 0.000 1.104 73 L CA -0.246 54.484 54.840 -0.183 0.000 0.804 73 L CB -0.302 41.605 42.059 -0.253 0.000 0.937 73 L HN 0.103 nan 8.230 nan 0.000 0.450 74 L N 1.385 122.474 121.223 -0.224 0.000 2.461 74 L HA 0.133 4.481 4.340 0.013 0.000 0.272 74 L C -1.785 175.045 176.870 -0.066 0.000 1.197 74 L CA -1.666 53.050 54.840 -0.206 0.000 0.836 74 L CB -0.137 41.794 42.059 -0.213 0.000 1.105 74 L HN -0.101 nan 8.230 nan 0.000 0.477 75 P HA 0.058 nan 4.420 nan 0.000 0.274 75 P C -0.396 176.918 177.300 0.023 0.000 1.237 75 P CA -0.391 62.726 63.100 0.028 0.000 0.793 75 P CB 0.927 32.668 31.700 0.069 0.000 0.977 76 D N 0.565 120.972 120.400 0.012 0.000 2.144 76 D HA -0.146 4.502 4.640 0.013 0.000 0.199 76 D C 1.947 178.257 176.300 0.017 0.000 0.984 76 D CA 1.440 55.445 54.000 0.008 0.000 0.834 76 D CB -0.340 40.462 40.800 0.003 0.000 0.955 76 D HN 0.482 nan 8.370 nan 0.000 0.465 77 Q N -0.569 119.245 119.800 0.023 0.000 2.315 77 Q HA -0.159 4.189 4.340 0.013 0.000 0.213 77 Q C 1.418 177.438 176.000 0.035 0.000 0.994 77 Q CA 0.908 56.727 55.803 0.027 0.000 0.906 77 Q CB 0.010 28.766 28.738 0.031 0.000 0.918 77 Q HN 0.330 nan 8.270 nan 0.000 0.427 78 L N -0.574 120.679 121.223 0.049 0.000 3.184 78 L HA 0.063 4.411 4.340 0.013 0.000 0.283 78 L C 1.492 178.395 176.870 0.054 0.000 1.218 78 L CA -0.284 54.599 54.840 0.073 0.000 1.028 78 L CB 0.376 42.526 42.059 0.153 0.000 1.400 78 L HN 0.088 nan 8.230 nan 0.000 0.591 79 Q N 0.578 120.394 119.800 0.027 0.000 2.020 79 Q HA -0.205 4.143 4.340 0.013 0.000 0.202 79 Q C 1.595 177.602 176.000 0.011 0.000 0.982 79 Q CA 1.722 57.531 55.803 0.010 0.000 0.838 79 Q CB 0.091 28.829 28.738 -0.001 0.000 0.899 79 Q HN 0.499 nan 8.270 nan 0.000 0.423 80 E N 0.449 120.657 120.200 0.013 0.000 2.047 80 E HA -0.117 4.240 4.350 0.013 0.000 0.191 80 E C 2.155 178.765 176.600 0.016 0.000 0.987 80 E CA 0.882 57.288 56.400 0.011 0.000 0.799 80 E CB -0.111 29.594 29.700 0.010 0.000 0.752 80 E HN 0.212 nan 8.360 nan 0.000 0.449 81 R N 0.386 120.901 120.500 0.025 0.000 2.083 81 R HA -0.118 4.229 4.340 0.013 0.000 0.237 81 R C 2.390 178.713 176.300 0.039 0.000 1.137 81 R CA 1.297 57.416 56.100 0.032 0.000 0.951 81 R CB -0.490 29.834 30.300 0.041 0.000 0.851 81 R HN 0.178 nan 8.270 nan 0.000 0.434 82 A N 1.135 123.983 122.820 0.046 0.000 1.883 82 A HA -0.244 4.084 4.320 0.013 0.000 0.217 82 A C 2.063 179.656 177.584 0.014 0.000 1.186 82 A CA 1.404 53.465 52.037 0.040 0.000 0.624 82 A CB -0.498 18.515 19.000 0.021 0.000 0.822 82 A HN 0.360 nan 8.150 nan 0.000 0.444 83 Q N -0.978 118.825 119.800 0.006 0.000 2.170 83 Q HA -0.130 4.217 4.340 0.013 0.000 0.203 83 Q C 2.381 178.384 176.000 0.005 0.000 0.976 83 Q CA 1.517 57.319 55.803 -0.001 0.000 0.858 83 Q CB -0.169 28.567 28.738 -0.003 0.000 0.907 83 Q HN 0.654 nan 8.270 nan 0.000 0.433 84 S N -0.606 115.101 115.700 0.011 0.000 2.395 84 S HA -0.066 4.412 4.470 0.013 0.000 0.225 84 S C 1.893 176.502 174.600 0.015 0.000 1.027 84 S CA 0.568 58.775 58.200 0.012 0.000 0.965 84 S CB 0.115 63.323 63.200 0.013 0.000 0.812 84 S HN 0.168 nan 8.310 nan 0.000 0.482 85 V N 2.023 121.950 119.914 0.022 0.000 2.379 85 V HA -0.092 4.036 4.120 0.013 0.000 0.245 85 V C 2.319 178.425 176.094 0.020 0.000 1.044 85 V CA 1.655 63.972 62.300 0.028 0.000 1.036 85 V CB -0.558 31.294 31.823 0.049 0.000 0.664 85 V HN 0.494 nan 8.190 nan 0.000 0.453 86 M N 0.342 119.949 119.600 0.012 0.000 2.229 86 M HA -0.033 4.455 4.480 0.013 0.000 0.264 86 M C 2.285 178.585 176.300 0.001 0.000 1.063 86 M CA 1.759 57.060 55.300 0.001 0.000 1.114 86 M CB -0.796 31.796 32.600 -0.012 0.000 1.387 86 M HN 0.488 nan 8.290 nan 0.000 0.420 87 G N 0.646 109.447 108.800 0.002 0.000 2.442 87 G HA2 -0.253 3.715 3.960 0.013 0.000 0.219 87 G HA3 -0.253 3.715 3.960 0.013 0.000 0.219 87 G C 1.632 176.535 174.900 0.005 0.000 1.141 87 G CA 1.089 46.190 45.100 0.002 0.000 0.763 87 G HN 0.422 nan 8.290 nan 0.000 0.554 88 K N -0.789 119.615 120.400 0.008 0.000 2.211 88 K HA 0.066 4.394 4.320 0.013 0.000 0.201 88 K C 1.886 178.492 176.600 0.009 0.000 1.052 88 K CA 0.765 57.057 56.287 0.008 0.000 0.973 88 K CB -0.017 32.490 32.500 0.010 0.000 0.766 88 K HN 0.307 nan 8.250 nan 0.000 0.466 89 c N 0.843 119.449 118.600 0.009 0.000 2.799 89 c HA 0.383 4.961 4.570 0.013 0.000 0.267 89 c C 0.439 174.533 174.090 0.007 0.000 1.257 89 c CA -0.613 55.721 56.329 0.010 0.000 1.702 89 c CB -0.537 41.982 42.510 0.014 0.000 1.934 89 c HN 0.279 nan 8.230 nan 0.000 0.594 90 L N 1.737 122.962 121.223 0.004 0.000 2.333 90 L HA 0.503 4.851 4.340 0.013 0.000 0.269 90 L C -2.069 174.803 176.870 0.003 0.000 1.010 90 L CA -1.468 53.373 54.840 0.001 0.000 0.818 90 L CB 1.026 43.081 42.059 -0.007 0.000 1.306 90 L HN -0.059 nan 8.230 nan 0.000 0.430 91 P HA 0.164 nan 4.420 nan 0.000 0.274 91 P C -0.509 176.798 177.300 0.013 0.000 1.246 91 P CA -0.408 62.696 63.100 0.006 0.000 0.795 91 P CB 0.482 32.187 31.700 0.008 0.000 1.006 92 T N -2.348 112.216 114.554 0.016 0.000 2.860 92 T HA 0.425 4.783 4.350 0.013 0.000 0.299 92 T C 0.082 174.804 174.700 0.037 0.000 1.045 92 T CA -0.444 61.672 62.100 0.027 0.000 1.071 92 T CB 0.377 69.265 68.868 0.033 0.000 0.985 92 T HN 0.460 nan 8.240 nan 0.000 0.537 93 S N 0.126 115.853 115.700 0.046 0.000 2.543 93 S HA 0.765 5.243 4.470 0.013 0.000 0.271 93 S C -0.423 174.215 174.600 0.064 0.000 1.148 93 S CA 0.140 58.368 58.200 0.048 0.000 0.914 93 S CB 0.960 64.182 63.200 0.037 0.000 1.096 93 S HN 1.680 nan 8.310 nan 0.000 0.471 94 G N 1.370 110.208 108.800 0.063 0.000 2.324 94 G HA2 0.301 4.269 3.960 0.013 0.000 0.293 94 G HA3 0.301 4.269 3.960 0.013 0.000 0.293 94 G C 0.364 175.299 174.900 0.058 0.000 1.297 94 G CA 0.183 45.328 45.100 0.074 0.000 0.853 94 G HN 1.310 nan 8.290 nan 0.000 0.535 95 S N -1.197 114.536 115.700 0.055 0.000 2.496 95 S HA 0.360 4.838 4.470 0.013 0.000 0.224 95 S C 0.509 175.127 174.600 0.031 0.000 0.996 95 S CA 1.618 59.840 58.200 0.037 0.000 0.927 95 S CB -0.342 62.875 63.200 0.029 0.000 0.774 95 S HN 1.386 nan 8.310 nan 0.000 0.524 96 D N -1.586 118.838 120.400 0.040 0.000 2.725 96 D HA 0.315 4.963 4.640 0.013 0.000 0.292 96 D C 0.004 176.332 176.300 0.047 0.000 1.288 96 D CA -0.853 53.164 54.000 0.027 0.000 0.784 96 D CB -0.214 40.590 40.800 0.006 0.000 1.308 96 D HN -0.199 nan 8.370 nan 0.000 0.429 97 N N -0.286 118.424 118.700 0.017 0.000 2.036 97 N HA -0.191 4.557 4.740 0.013 0.000 0.199 97 N C 1.418 177.002 175.510 0.123 0.000 1.036 97 N CA 2.120 55.191 53.050 0.036 0.000 0.870 97 N CB -0.606 37.753 38.487 -0.214 0.000 1.055 97 N HN 0.593 nan 8.380 nan 0.000 0.436 98 c N -0.353 118.260 118.600 0.022 0.000 2.440 98 c HA 0.028 4.606 4.570 0.013 0.000 0.278 98 c C 2.494 176.679 174.090 0.159 0.000 1.295 98 c CA 0.274 56.662 56.329 0.098 0.000 1.738 98 c CB -1.470 41.037 42.510 -0.005 0.000 1.987 98 c HN 0.549 nan 8.230 nan 0.000 0.492 99 N N 1.014 119.785 118.700 0.118 0.000 2.188 99 N HA -0.115 4.633 4.740 0.013 0.000 0.184 99 N C 1.646 177.280 175.510 0.206 0.000 1.018 99 N CA 1.315 54.458 53.050 0.156 0.000 0.858 99 N CB -0.213 38.328 38.487 0.091 0.000 0.989 99 N HN 0.449 nan 8.380 nan 0.000 0.426 100 K N -0.254 120.244 120.400 0.164 0.000 2.074 100 K HA -0.111 4.217 4.320 0.013 0.000 0.209 100 K C 1.468 178.153 176.600 0.141 0.000 1.048 100 K CA 1.014 57.387 56.287 0.143 0.000 0.926 100 K CB -0.057 32.525 32.500 0.136 0.000 0.713 100 K HN 0.242 nan 8.250 nan 0.000 0.444 101 I N -0.101 120.579 120.570 0.182 0.000 2.500 101 I HA -0.203 3.975 4.170 0.013 0.000 0.252 101 I C 2.149 178.369 176.117 0.171 0.000 1.142 101 I CA 1.082 62.469 61.300 0.145 0.000 1.451 101 I CB -1.033 37.066 38.000 0.164 0.000 1.093 101 I HN 0.144 nan 8.210 nan 0.000 0.430 102 Y N 2.534 122.895 120.300 0.102 0.000 2.114 102 Y HA -0.262 4.295 4.550 0.012 0.000 0.284 102 Y C 2.275 178.223 175.900 0.080 0.000 1.143 102 Y CA 2.145 60.301 58.100 0.092 0.000 1.135 102 Y CB -0.660 37.844 38.460 0.072 0.000 0.980 102 Y HN 0.267 nan 8.280 nan 0.000 0.499 103 N N -0.046 118.678 118.700 0.041 0.000 2.104 103 N HA -0.213 4.535 4.740 0.013 0.000 0.190 103 N C 1.716 177.181 175.510 -0.076 0.000 1.024 103 N CA 1.174 54.188 53.050 -0.060 0.000 0.853 103 N CB -0.334 38.190 38.487 0.062 0.000 1.008 103 N HN 0.348 nan 8.380 nan 0.000 0.424 104 L N 1.112 122.329 121.223 -0.010 0.000 2.046 104 L HA -0.029 4.318 4.340 0.013 0.000 0.208 104 L C 2.149 179.031 176.870 0.020 0.000 1.077 104 L CA 1.347 56.192 54.840 0.008 0.000 0.747 104 L CB -0.573 41.499 42.059 0.021 0.000 0.896 104 L HN 0.097 nan 8.230 nan 0.000 0.432 105 A N -0.662 122.173 122.820 0.025 0.000 1.898 105 A HA -0.144 4.184 4.320 0.013 0.000 0.216 105 A C 2.202 179.789 177.584 0.004 0.000 1.181 105 A CA 1.511 53.627 52.037 0.131 0.000 0.620 105 A CB -0.457 18.676 19.000 0.221 0.000 0.819 105 A HN 0.382 nan 8.150 nan 0.000 0.442 106 K N -0.545 119.726 120.400 -0.215 0.000 2.148 106 K HA -0.088 4.240 4.320 0.013 0.000 0.204 106 K C 2.062 178.599 176.600 -0.105 0.000 1.050 106 K CA 1.139 57.281 56.287 -0.242 0.000 0.942 106 K CB -1.307 30.943 32.500 -0.417 0.000 0.724 106 K HN 0.577 nan 8.250 nan 0.000 0.446 107 c N 0.885 119.445 118.600 -0.066 0.000 2.453 107 c HA -0.065 4.513 4.570 0.013 0.000 0.277 107 c C 2.691 176.791 174.090 0.017 0.000 1.262 107 c CA 0.505 56.823 56.329 -0.019 0.000 1.718 107 c CB -0.733 41.772 42.510 -0.008 0.000 2.031 107 c HN 0.217 nan 8.230 nan 0.000 0.480 108 V N 0.790 120.739 119.914 0.057 0.000 2.282 108 V HA -0.304 3.824 4.120 0.013 0.000 0.249 108 V C 2.559 178.715 176.094 0.102 0.000 1.057 108 V CA 2.492 64.859 62.300 0.111 0.000 1.032 108 V CB -0.926 31.016 31.823 0.198 0.000 0.645 108 V HN 0.632 nan 8.190 nan 0.000 0.447 109 Q N -0.619 119.227 119.800 0.077 0.000 2.119 109 Q HA -0.246 4.102 4.340 0.013 0.000 0.201 109 Q C 2.358 178.350 176.000 -0.015 0.000 0.972 109 Q CA 1.717 57.526 55.803 0.010 0.000 0.847 109 Q CB -0.164 28.515 28.738 -0.098 0.000 0.903 109 Q HN 0.761 nan 8.270 nan 0.000 0.433 110 E N -0.100 120.089 120.200 -0.019 0.000 2.208 110 E HA -0.148 4.210 4.350 0.013 0.000 0.193 110 E C 1.873 178.471 176.600 -0.003 0.000 0.988 110 E CA 1.112 57.501 56.400 -0.018 0.000 0.828 110 E CB 0.092 29.779 29.700 -0.021 0.000 0.763 110 E HN 0.122 nan 8.360 nan 0.000 0.478 111 S N -0.835 114.871 115.700 0.010 0.000 2.456 111 S HA 0.221 4.699 4.470 0.013 0.000 0.224 111 S C 0.610 175.223 174.600 0.022 0.000 1.035 111 S CA 0.426 58.636 58.200 0.016 0.000 0.940 111 S CB 0.409 63.623 63.200 0.023 0.000 0.799 111 S HN 0.296 nan 8.310 nan 0.000 0.508 112 A N 1.612 124.451 122.820 0.032 0.000 3.082 112 A HA 0.634 4.962 4.320 0.013 0.000 0.328 112 A C -2.311 175.288 177.584 0.025 0.000 1.089 112 A CA -1.033 51.023 52.037 0.031 0.000 0.802 112 A CB 0.676 19.706 19.000 0.050 0.000 1.138 112 A HN 0.281 nan 8.150 nan 0.000 0.474 113 P HA -0.103 nan 4.420 nan 0.000 0.228 113 P C 0.554 177.844 177.300 -0.017 0.000 1.151 113 P CA 1.306 64.397 63.100 -0.014 0.000 0.770 113 P CB 0.245 31.931 31.700 -0.022 0.000 0.786 114 D N -1.885 118.509 120.400 -0.010 0.000 2.369 114 D HA 0.030 4.677 4.640 0.013 0.000 0.211 114 D C 0.169 176.452 176.300 -0.027 0.000 1.077 114 D CA 0.166 54.155 54.000 -0.018 0.000 0.842 114 D CB -0.001 40.788 40.800 -0.018 0.000 0.947 114 D HN -0.004 nan 8.370 nan 0.000 0.509 115 V N 1.101 121.002 119.914 -0.022 0.000 2.495 115 V HA 0.486 4.614 4.120 0.013 0.000 0.298 115 V C -0.866 175.206 176.094 -0.036 0.000 1.031 115 V CA -0.858 61.376 62.300 -0.110 0.000 0.871 115 V CB 2.385 34.125 31.823 -0.138 0.000 0.988 115 V HN 0.245 nan 8.190 nan 0.000 0.432 116 W N 5.097 126.103 121.300 -0.490 0.000 3.213 116 W HA 0.671 5.335 4.660 0.007 0.000 0.318 116 W C -2.542 173.612 176.519 -0.609 0.000 1.248 116 W CA -0.787 56.319 57.345 -0.397 0.000 1.187 116 W CB 2.268 31.630 29.460 -0.163 0.000 1.403 116 W HN 0.434 nan 8.180 nan 0.000 0.556 117 F N 3.076 122.499 119.950 -0.877 0.000 2.532 117 F HA 0.591 5.124 4.527 0.010 0.000 0.321 117 F C -0.013 175.405 175.800 -0.637 0.000 1.089 117 F CA -0.858 56.778 58.000 -0.607 0.000 0.926 117 F CB 1.656 40.352 39.000 -0.506 0.000 1.168 117 F HN 0.014 nan 8.300 nan 0.000 0.459 118 V N 4.763 124.616 119.914 -0.101 0.000 2.769 118 V HA 0.587 4.715 4.120 0.013 0.000 0.312 118 V C -0.253 175.812 176.094 -0.050 0.000 1.061 118 V CA -0.708 61.563 62.300 -0.049 0.000 0.931 118 V CB 1.747 33.592 31.823 0.036 0.000 1.010 118 V HN 0.667 nan 8.190 nan 0.000 0.433 119 I N 0.000 120.537 120.570 -0.054 0.000 2.984 119 I HA 0.000 4.178 4.170 0.013 0.000 0.288 119 I CA 0.000 61.239 61.300 -0.102 0.000 1.566 119 I CB 0.000 37.936 38.000 -0.106 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494