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 2d7t_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScKASGYTFT GNYMHWVRQA PGQGLEYMGW DATA SEQUENCE INPKSGDTNY AQKFQGRVTM TRDTSISTVY MEVRRLRSDD TAVYYcATGW DATA SEQUENCE WGMDVWGQGT LVTVSS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.033 176.000 0.055 0.000 1.003 1 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 1 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 2 V N 1.334 121.282 119.914 0.057 0.000 2.599 2 V HA 0.280 4.401 4.120 0.002 0.000 0.300 2 V C -0.479 175.663 176.094 0.080 0.000 1.034 2 V CA 0.926 63.291 62.300 0.108 0.000 1.115 2 V CB 1.205 33.034 31.823 0.011 0.000 0.934 2 V HN 0.599 nan 8.190 nan 0.000 0.485 3 Q N 5.157 125.019 119.800 0.104 0.000 2.359 3 Q HA 0.579 4.920 4.340 0.002 0.000 0.274 3 Q C -1.861 174.187 176.000 0.081 0.000 1.074 3 Q CA -0.837 55.010 55.803 0.072 0.000 0.810 3 Q CB 2.174 30.941 28.738 0.049 0.000 1.342 3 Q HN 0.838 nan 8.270 nan 0.000 0.427 4 L N 2.974 124.234 121.223 0.062 0.000 2.349 4 L HA 0.590 4.932 4.340 0.002 0.000 0.278 4 L C -0.975 175.918 176.870 0.037 0.000 0.996 4 L CA -0.943 53.923 54.840 0.043 0.000 0.825 4 L CB 2.014 44.080 42.059 0.011 0.000 1.243 4 L HN 0.344 nan 8.230 nan 0.000 0.412 5 V N 3.491 123.418 119.914 0.022 0.000 2.378 5 V HA 0.347 4.468 4.120 0.002 0.000 0.288 5 V C -0.086 176.026 176.094 0.030 0.000 1.016 5 V CA -0.550 61.766 62.300 0.028 0.000 0.840 5 V CB 1.677 33.509 31.823 0.016 0.000 0.994 5 V HN 0.755 nan 8.190 nan 0.000 0.431 6 Q N 1.884 121.716 119.800 0.053 0.000 2.193 6 Q HA 0.539 4.881 4.340 0.002 0.000 0.246 6 Q C 0.301 176.344 176.000 0.071 0.000 0.959 6 Q CA -0.561 55.289 55.803 0.079 0.000 0.904 6 Q CB 1.786 30.587 28.738 0.105 0.000 1.238 6 Q HN 0.867 nan 8.270 nan 0.000 0.469 7 S N -0.344 115.408 115.700 0.087 0.000 2.608 7 S HA 0.468 4.939 4.470 0.002 0.000 0.261 7 S C 0.439 175.069 174.600 0.050 0.000 1.314 7 S CA -0.600 57.639 58.200 0.064 0.000 0.992 7 S CB 0.746 63.989 63.200 0.071 0.000 0.935 7 S HN 0.702 nan 8.310 nan 0.000 0.564 8 G N -0.322 108.499 108.800 0.034 0.000 2.563 8 G HA2 0.538 4.499 3.960 0.002 0.000 0.283 8 G HA3 0.538 4.499 3.960 0.002 0.000 0.283 8 G C 0.135 175.047 174.900 0.019 0.000 1.309 8 G CA -0.639 44.477 45.100 0.026 0.000 1.022 8 G HN 1.203 nan 8.290 nan 0.000 0.501 9 A N -0.387 122.443 122.820 0.017 0.000 2.531 9 A HA 0.454 4.776 4.320 0.002 0.000 0.236 9 A C 0.320 177.906 177.584 0.004 0.000 1.062 9 A CA 0.296 52.342 52.037 0.014 0.000 0.760 9 A CB 0.125 19.135 19.000 0.015 0.000 0.995 9 A HN 0.548 nan 8.150 nan 0.000 0.501 10 E N 0.828 121.027 120.200 -0.002 0.000 2.256 10 E HA 0.544 4.895 4.350 0.002 0.000 0.267 10 E C -1.433 175.161 176.600 -0.010 0.000 0.892 10 E CA -0.734 55.657 56.400 -0.016 0.000 0.775 10 E CB 2.120 31.794 29.700 -0.042 0.000 1.207 10 E HN 0.302 nan 8.360 nan 0.000 0.420 11 V N 2.754 122.661 119.914 -0.013 0.000 2.444 11 V HA 0.386 4.508 4.120 0.002 0.000 0.294 11 V C -0.246 175.838 176.094 -0.016 0.000 1.022 11 V CA -0.778 61.517 62.300 -0.008 0.000 0.850 11 V CB 1.566 33.387 31.823 -0.003 0.000 0.992 11 V HN 0.434 nan 8.190 nan 0.000 0.426 12 K N 3.361 123.751 120.400 -0.016 0.000 2.435 12 K HA 0.616 4.938 4.320 0.002 0.000 0.251 12 K C -0.899 175.691 176.600 -0.016 0.000 0.954 12 K CA -1.024 55.249 56.287 -0.024 0.000 0.820 12 K CB 2.717 35.194 32.500 -0.039 0.000 1.292 12 K HN 0.395 nan 8.250 nan 0.000 0.436 13 K N 1.332 121.721 120.400 -0.018 0.000 2.126 13 K HA 0.363 4.684 4.320 0.002 0.000 0.257 13 K C -2.413 174.179 176.600 -0.013 0.000 1.007 13 K CA -2.254 54.025 56.287 -0.013 0.000 0.928 13 K CB -0.152 32.340 32.500 -0.014 0.000 1.013 13 K HN 0.266 nan 8.250 nan 0.000 0.473 14 P HA -0.008 nan 4.420 nan 0.000 0.265 14 P C 0.725 178.017 177.300 -0.013 0.000 1.193 14 P CA 0.825 63.921 63.100 -0.007 0.000 0.765 14 P CB 0.317 32.016 31.700 -0.002 0.000 0.823 15 G N 1.395 110.186 108.800 -0.015 0.000 2.234 15 G HA2 -0.225 3.736 3.960 0.002 0.000 0.260 15 G HA3 -0.225 3.736 3.960 0.002 0.000 0.260 15 G C 0.561 175.443 174.900 -0.030 0.000 0.987 15 G CA 0.139 45.227 45.100 -0.021 0.000 0.625 15 G HN 0.858 nan 8.290 nan 0.000 0.532 16 A N 0.047 122.847 122.820 -0.033 0.000 2.346 16 A HA 0.749 5.070 4.320 0.002 0.000 0.255 16 A C 0.972 178.520 177.584 -0.059 0.000 1.113 16 A CA 1.169 53.180 52.037 -0.044 0.000 0.798 16 A CB 0.340 19.315 19.000 -0.042 0.000 1.073 16 A HN 2.018 nan 8.150 nan 0.000 0.502 17 S N -1.460 114.195 115.700 -0.074 0.000 2.607 17 S HA 0.707 5.178 4.470 0.002 0.000 0.303 17 S C -0.680 173.850 174.600 -0.117 0.000 1.086 17 S CA -0.489 57.650 58.200 -0.101 0.000 0.995 17 S CB 1.426 64.563 63.200 -0.106 0.000 1.084 17 S HN 1.699 nan 8.310 nan 0.000 0.507 18 V N 0.714 120.531 119.914 -0.161 0.000 2.789 18 V HA 0.729 4.851 4.120 0.002 0.000 0.311 18 V C -1.336 174.626 176.094 -0.220 0.000 1.073 18 V CA -0.789 61.402 62.300 -0.181 0.000 0.921 18 V CB 2.003 33.697 31.823 -0.214 0.000 1.009 18 V HN 1.078 nan 8.190 nan 0.000 0.426 19 K N 4.952 125.243 120.400 -0.181 0.000 2.535 19 K HA 0.688 5.010 4.320 0.002 0.000 0.253 19 K C -1.572 174.960 176.600 -0.113 0.000 0.953 19 K CA -0.483 55.699 56.287 -0.175 0.000 0.863 19 K CB 1.799 34.207 32.500 -0.153 0.000 1.111 19 K HN 0.573 nan 8.250 nan 0.000 0.431 20 V N 3.048 122.850 119.914 -0.187 0.000 2.539 20 V HA 0.353 4.475 4.120 0.002 0.000 0.292 20 V C 0.063 176.212 176.094 0.091 0.000 1.045 20 V CA -0.570 61.678 62.300 -0.088 0.000 0.945 20 V CB 1.518 33.222 31.823 -0.198 0.000 0.993 20 V HN 0.934 nan 8.190 nan 0.000 0.464 21 S N 2.606 118.427 115.700 0.201 0.000 2.621 21 S HA 0.670 5.142 4.470 0.002 0.000 0.302 21 S C -0.663 174.070 174.600 0.221 0.000 1.093 21 S CA -0.738 57.563 58.200 0.169 0.000 1.017 21 S CB 1.755 65.017 63.200 0.103 0.000 1.077 21 S HN 0.922 nan 8.310 nan 0.000 0.517 22 c N 2.443 121.103 118.600 0.099 0.000 2.571 22 c HA 0.614 5.186 4.570 0.002 0.000 0.343 22 c C -0.664 173.398 174.090 -0.046 0.000 1.082 22 c CA -0.537 55.812 56.329 0.033 0.000 1.339 22 c CB -0.202 42.275 42.510 -0.056 0.000 1.893 22 c HN 1.082 nan 8.230 nan 0.000 0.445 23 K N 4.381 124.749 120.400 -0.053 0.000 2.234 23 K HA 0.741 5.063 4.320 0.002 0.000 0.277 23 K C -0.065 176.501 176.600 -0.057 0.000 1.038 23 K CA -0.071 56.157 56.287 -0.098 0.000 0.888 23 K CB 1.215 33.657 32.500 -0.097 0.000 1.091 23 K HN 0.837 nan 8.250 nan 0.000 0.467 24 A N 2.716 125.490 122.820 -0.077 0.000 2.312 24 A HA 0.613 4.934 4.320 0.002 0.000 0.328 24 A C -0.799 176.709 177.584 -0.127 0.000 1.158 24 A CA -0.539 51.498 52.037 -0.001 0.000 0.821 24 A CB 0.958 20.051 19.000 0.155 0.000 1.170 24 A HN 0.808 nan 8.150 nan 0.000 0.490 25 S N -0.147 115.518 115.700 -0.057 0.000 2.579 25 S HA 0.736 5.208 4.470 0.002 0.000 0.272 25 S C 0.348 174.947 174.600 -0.001 0.000 1.141 25 S CA 0.076 58.220 58.200 -0.092 0.000 0.843 25 S CB 1.243 64.411 63.200 -0.052 0.000 1.122 25 S HN 2.611 nan 8.310 nan 0.000 0.468 26 G N 0.063 108.851 108.800 -0.021 0.000 2.157 26 G HA2 -0.092 3.870 3.960 0.002 0.000 0.239 26 G HA3 -0.092 3.870 3.960 0.002 0.000 0.239 26 G C -0.329 174.659 174.900 0.148 0.000 0.982 26 G CA 0.756 45.895 45.100 0.065 0.000 0.650 26 G HN 2.114 nan 8.290 nan 0.000 0.527 27 Y N -2.480 117.810 120.300 -0.015 0.000 2.656 27 Y HA 0.707 5.258 4.550 0.002 0.000 0.334 27 Y C -0.012 175.902 175.900 0.023 0.000 1.179 27 Y CA -0.935 57.144 58.100 -0.034 0.000 1.050 27 Y CB 0.309 38.683 38.460 -0.144 0.000 1.308 27 Y HN 0.137 nan 8.280 nan 0.000 0.456 28 T N 3.786 118.413 114.554 0.121 0.000 2.761 28 T HA 0.024 4.375 4.350 0.002 0.000 0.287 28 T C 0.544 175.288 174.700 0.073 0.000 0.931 28 T CA 0.198 62.348 62.100 0.083 0.000 1.164 28 T CB -0.269 68.693 68.868 0.157 0.000 0.876 28 T HN 0.634 nan 8.240 nan 0.000 0.534 29 F N 4.077 123.879 119.950 -0.246 0.000 2.134 29 F HA -0.145 4.383 4.527 0.003 0.000 0.299 29 F C 2.516 178.334 175.800 0.029 0.000 1.097 29 F CA 1.849 59.682 58.000 -0.278 0.000 1.264 29 F CB -0.609 38.233 39.000 -0.263 0.000 1.001 29 F HN 0.601 nan 8.300 nan 0.000 0.479 30 T N -2.564 111.952 114.554 -0.064 0.000 3.160 30 T HA 0.134 4.486 4.350 0.002 0.000 0.257 30 T C 2.063 176.765 174.700 0.004 0.000 1.147 30 T CA 0.592 62.620 62.100 -0.121 0.000 1.064 30 T CB -0.807 68.072 68.868 0.018 0.000 0.949 30 T HN 0.307 nan 8.240 nan 0.000 0.526 31 G N 1.238 110.100 108.800 0.104 0.000 2.494 31 G HA2 0.099 4.061 3.960 0.002 0.000 0.216 31 G HA3 0.099 4.061 3.960 0.002 0.000 0.216 31 G C 0.459 175.489 174.900 0.217 0.000 1.140 31 G CA -0.250 44.974 45.100 0.206 0.000 0.801 31 G HN 0.447 nan 8.290 nan 0.000 0.536 32 N N -0.755 118.026 118.700 0.135 0.000 2.319 32 N HA 0.408 5.149 4.740 0.002 0.000 0.305 32 N C -1.291 174.287 175.510 0.112 0.000 1.103 32 N CA -0.833 52.259 53.050 0.071 0.000 0.815 32 N CB 1.355 39.717 38.487 -0.210 0.000 1.288 32 N HN -0.077 nan 8.380 nan 0.000 0.493 33 Y N 0.603 120.815 120.300 -0.146 0.000 2.457 33 Y HA 0.190 4.742 4.550 0.002 0.000 0.341 33 Y C 0.690 176.403 175.900 -0.312 0.000 1.240 33 Y CA -0.236 57.721 58.100 -0.240 0.000 1.437 33 Y CB 0.472 38.705 38.460 -0.377 0.000 1.328 33 Y HN 0.395 nan 8.280 nan 0.000 0.588 34 M N 3.629 123.120 119.600 -0.181 0.000 2.268 34 M HA 0.338 4.819 4.480 0.002 0.000 0.344 34 M C -1.220 174.883 176.300 -0.329 0.000 1.106 34 M CA -0.076 55.084 55.300 -0.232 0.000 1.010 34 M CB 0.617 33.143 32.600 -0.124 0.000 1.649 34 M HN 0.510 nan 8.290 nan 0.000 0.443 35 H N 2.659 121.644 119.070 -0.141 0.000 2.573 35 H HA 0.426 4.983 4.556 0.002 0.000 0.351 35 H C -1.531 173.582 175.328 -0.359 0.000 1.163 35 H CA -0.248 55.758 56.048 -0.069 0.000 1.205 35 H CB 1.103 30.871 29.762 0.011 0.000 1.605 35 H HN 0.729 nan 8.280 nan 0.000 0.525 36 W N 0.849 122.121 121.300 -0.046 0.000 2.736 36 W HA 0.509 5.170 4.660 0.003 0.000 0.335 36 W C -0.775 175.662 176.519 -0.135 0.000 1.059 36 W CA -0.469 56.836 57.345 -0.066 0.000 1.226 36 W CB 1.673 31.087 29.460 -0.077 0.000 1.416 36 W HN 0.159 nan 8.180 nan 0.000 0.505 37 V N 3.076 123.155 119.914 0.275 0.000 3.007 37 V HA 0.663 4.785 4.120 0.002 0.000 0.311 37 V C -0.326 175.944 176.094 0.294 0.000 1.120 37 V CA -1.341 61.117 62.300 0.263 0.000 0.980 37 V CB 2.154 34.210 31.823 0.388 0.000 1.033 37 V HN 0.621 nan 8.190 nan 0.000 0.429 38 R N 2.064 122.644 120.500 0.133 0.000 2.888 38 R HA 0.795 5.136 4.340 0.002 0.000 0.264 38 R C -1.367 174.951 176.300 0.030 0.000 1.045 38 R CA -0.917 55.145 56.100 -0.064 0.000 0.962 38 R CB 2.218 32.166 30.300 -0.587 0.000 1.210 38 R HN 0.547 nan 8.270 nan 0.000 0.479 39 Q N 1.067 120.846 119.800 -0.035 0.000 2.295 39 Q HA 0.431 4.772 4.340 0.002 0.000 0.259 39 Q C -1.784 174.197 176.000 -0.032 0.000 0.966 39 Q CA -0.424 55.395 55.803 0.027 0.000 0.763 39 Q CB 2.323 31.129 28.738 0.113 0.000 1.283 39 Q HN 0.832 nan 8.270 nan 0.000 0.445 40 A N 4.879 127.688 122.820 -0.018 0.000 2.303 40 A HA 0.743 5.064 4.320 0.002 0.000 0.317 40 A C -2.418 175.174 177.584 0.013 0.000 1.149 40 A CA -1.549 50.482 52.037 -0.010 0.000 0.822 40 A CB 0.453 19.459 19.000 0.011 0.000 1.131 40 A HN 0.492 nan 8.150 nan 0.000 0.493 41 P HA 0.183 nan 4.420 nan 0.000 0.258 41 P C 1.049 178.361 177.300 0.020 0.000 1.172 41 P CA 2.220 65.331 63.100 0.019 0.000 0.762 41 P CB 0.448 32.159 31.700 0.019 0.000 0.764 42 G N 1.532 110.343 108.800 0.019 0.000 2.225 42 G HA2 -0.192 3.770 3.960 0.002 0.000 0.254 42 G HA3 -0.192 3.770 3.960 0.002 0.000 0.254 42 G C 0.044 174.956 174.900 0.021 0.000 0.988 42 G CA -0.236 44.875 45.100 0.018 0.000 0.625 42 G HN 0.526 nan 8.290 nan 0.000 0.527 43 Q N 0.339 120.154 119.800 0.026 0.000 2.297 43 Q HA 0.643 4.984 4.340 0.002 0.000 0.269 43 Q C 0.607 176.630 176.000 0.038 0.000 1.051 43 Q CA -0.208 55.615 55.803 0.033 0.000 0.869 43 Q CB 0.828 29.590 28.738 0.040 0.000 1.346 43 Q HN 0.623 nan 8.270 nan 0.000 0.457 44 G N 0.573 109.400 108.800 0.046 0.000 2.442 44 G HA2 0.269 4.231 3.960 0.002 0.000 0.249 44 G HA3 0.269 4.231 3.960 0.002 0.000 0.249 44 G C -0.331 174.613 174.900 0.073 0.000 1.263 44 G CA -0.475 44.656 45.100 0.052 0.000 0.846 44 G HN 0.392 nan 8.290 nan 0.000 0.555 45 L N 1.393 122.660 121.223 0.074 0.000 2.653 45 L HA 0.040 4.381 4.340 0.002 0.000 0.288 45 L C 0.877 177.840 176.870 0.155 0.000 1.243 45 L CA 0.658 55.563 54.840 0.109 0.000 0.906 45 L CB -0.093 42.021 42.059 0.091 0.000 1.154 45 L HN 0.775 nan 8.230 nan 0.000 0.498 46 E N 4.019 124.334 120.200 0.193 0.000 2.256 46 E HA 0.220 4.572 4.350 0.002 0.000 0.268 46 E C -1.344 175.444 176.600 0.313 0.000 0.877 46 E CA -0.959 55.595 56.400 0.258 0.000 0.757 46 E CB 0.964 30.825 29.700 0.269 0.000 1.183 46 E HN 0.401 nan 8.360 nan 0.000 0.418 47 Y N 3.425 123.862 120.300 0.228 0.000 2.442 47 Y HA 0.111 4.662 4.550 0.002 0.000 0.330 47 Y C 0.690 176.772 175.900 0.303 0.000 1.129 47 Y CA 0.478 58.718 58.100 0.233 0.000 1.365 47 Y CB 0.902 39.476 38.460 0.191 0.000 1.233 47 Y HN 0.719 nan 8.280 nan 0.000 0.529 48 M N 3.602 122.956 119.600 -0.411 0.000 2.730 48 M HA 0.335 4.817 4.480 0.002 0.000 0.258 48 M C 0.804 176.992 176.300 -0.187 0.000 1.279 48 M CA 0.886 56.019 55.300 -0.278 0.000 1.183 48 M CB 0.643 32.958 32.600 -0.474 0.000 1.291 48 M HN 0.839 nan 8.290 nan 0.000 0.518 49 G N -0.115 108.354 108.800 -0.551 0.000 2.356 49 G HA2 0.199 4.160 3.960 0.002 0.000 0.288 49 G HA3 0.199 4.160 3.960 0.002 0.000 0.288 49 G C -2.524 172.447 174.900 0.118 0.000 1.302 49 G CA -0.774 44.280 45.100 -0.076 0.000 0.887 49 G HN 0.384 nan 8.290 nan 0.000 0.521 50 W N -0.991 120.384 121.300 0.125 0.000 3.083 50 W HA 0.811 5.473 4.660 0.003 0.000 0.333 50 W C -1.764 174.707 176.519 -0.079 0.000 1.217 50 W CA -1.478 55.874 57.345 0.012 0.000 1.170 50 W CB 1.416 30.881 29.460 0.008 0.000 1.437 50 W HN 0.811 nan 8.180 nan 0.000 0.557 51 I N 2.832 123.552 120.570 0.250 0.000 2.582 51 I HA 0.319 4.490 4.170 0.002 0.000 0.292 51 I C -1.094 174.949 176.117 -0.123 0.000 1.066 51 I CA -0.688 60.662 61.300 0.083 0.000 1.053 51 I CB 1.996 40.035 38.000 0.065 0.000 1.241 51 I HN 0.428 nan 8.210 nan 0.000 0.421 52 N N 8.620 127.145 118.700 -0.291 0.000 2.437 52 N HA 0.382 5.123 4.740 0.002 0.000 0.243 52 N C -2.170 173.192 175.510 -0.247 0.000 1.041 52 N CA -2.439 50.257 53.050 -0.590 0.000 0.940 52 N CB 1.449 39.566 38.487 -0.616 0.000 1.133 52 N HN 0.322 nan 8.380 nan 0.000 0.506 53 P HA -0.044 nan 4.420 nan 0.000 0.226 53 P C 0.971 178.192 177.300 -0.132 0.000 1.153 53 P CA 0.897 63.845 63.100 -0.253 0.000 0.777 53 P CB 0.501 31.772 31.700 -0.715 0.000 0.794 54 K N 0.416 120.757 120.400 -0.099 0.000 2.002 54 K HA -0.098 4.224 4.320 0.002 0.000 0.209 54 K C 2.080 178.684 176.600 0.007 0.000 1.048 54 K CA 2.151 58.429 56.287 -0.015 0.000 0.930 54 K CB -0.286 32.227 32.500 0.022 0.000 0.714 54 K HN 0.150 nan 8.250 nan 0.000 0.438 55 S N -2.046 113.652 115.700 -0.003 0.000 2.502 55 S HA 0.192 4.664 4.470 0.002 0.000 0.215 55 S C 1.371 175.978 174.600 0.012 0.000 1.009 55 S CA 0.331 58.541 58.200 0.016 0.000 0.908 55 S CB 0.753 63.971 63.200 0.030 0.000 0.801 55 S HN 0.509 nan 8.310 nan 0.000 0.505 56 G N 1.372 110.168 108.800 -0.006 0.000 2.162 56 G HA2 -0.264 3.698 3.960 0.002 0.000 0.260 56 G HA3 -0.264 3.698 3.960 0.002 0.000 0.260 56 G C -0.223 174.666 174.900 -0.018 0.000 0.976 56 G CA 0.237 45.337 45.100 0.000 0.000 0.655 56 G HN 0.673 nan 8.290 nan 0.000 0.533 57 D N 1.180 121.574 120.400 -0.009 0.000 2.399 57 D HA 0.539 5.180 4.640 0.002 0.000 0.241 57 D C 0.988 177.224 176.300 -0.106 0.000 1.133 57 D CA 1.212 55.209 54.000 -0.005 0.000 0.890 57 D CB 0.707 41.579 40.800 0.121 0.000 1.201 57 D HN 0.559 nan 8.370 nan 0.000 0.432 58 T N 0.342 114.657 114.554 -0.398 0.000 2.883 58 T HA 0.643 4.994 4.350 0.002 0.000 0.296 58 T C -0.778 173.031 174.700 -1.486 0.000 1.117 58 T CA -1.096 60.431 62.100 -0.956 0.000 1.006 58 T CB 1.647 70.071 68.868 -0.739 0.000 1.191 58 T HN 0.361 nan 8.240 nan 0.000 0.508 59 N N -0.391 117.026 118.700 -2.139 0.000 2.367 59 N HA 0.542 5.284 4.740 0.002 0.000 0.278 59 N C -2.221 172.598 175.510 -1.152 0.000 1.117 59 N CA -0.647 51.538 53.050 -1.442 0.000 0.867 59 N CB 1.370 39.357 38.487 -0.833 0.000 1.649 59 N HN 0.677 nan 8.380 nan 0.000 0.479 60 Y N 0.878 121.035 120.300 -0.238 0.000 2.446 60 Y HA 0.723 5.274 4.550 0.001 0.000 0.338 60 Y C 0.694 176.652 175.900 0.097 0.000 1.055 60 Y CA -1.241 56.822 58.100 -0.062 0.000 1.101 60 Y CB 1.373 39.822 38.460 -0.018 0.000 1.221 60 Y HN 0.612 nan 8.280 nan 0.000 0.460 61 A N 1.643 124.696 122.820 0.389 0.000 2.520 61 A HA 0.007 4.329 4.320 0.002 0.000 0.235 61 A C 1.445 179.184 177.584 0.258 0.000 1.065 61 A CA -0.192 52.069 52.037 0.374 0.000 0.764 61 A CB 0.243 19.537 19.000 0.489 0.000 1.002 61 A HN 0.940 nan 8.150 nan 0.000 0.502 62 Q N 1.134 121.026 119.800 0.154 0.000 2.112 62 Q HA -0.225 4.116 4.340 0.002 0.000 0.206 62 Q C 1.923 177.911 176.000 -0.020 0.000 0.987 62 Q CA 2.554 58.401 55.803 0.073 0.000 0.858 62 Q CB -0.241 28.526 28.738 0.048 0.000 0.905 62 Q HN 0.837 nan 8.270 nan 0.000 0.420 63 K N -1.360 118.952 120.400 -0.146 0.000 2.218 63 K HA -0.169 4.152 4.320 0.002 0.000 0.205 63 K C 0.596 176.831 176.600 -0.609 0.000 1.046 63 K CA 1.379 57.399 56.287 -0.445 0.000 0.933 63 K CB -0.042 32.029 32.500 -0.714 0.000 0.728 63 K HN 0.246 nan 8.250 nan 0.000 0.454 64 F N 0.340 120.310 119.950 0.034 0.000 2.706 64 F HA 0.239 4.768 4.527 0.003 0.000 0.308 64 F C 0.294 176.057 175.800 -0.061 0.000 1.095 64 F CA -0.451 57.533 58.000 -0.027 0.000 1.244 64 F CB 0.146 39.115 39.000 -0.051 0.000 1.063 64 F HN -0.144 nan 8.300 nan 0.000 0.582 65 Q N 0.591 120.475 119.800 0.140 0.000 2.247 65 Q HA 0.327 4.668 4.340 0.002 0.000 0.288 65 Q C 1.227 177.258 176.000 0.051 0.000 1.079 65 Q CA 1.238 57.124 55.803 0.138 0.000 0.932 65 Q CB 0.185 29.009 28.738 0.143 0.000 1.133 65 Q HN 0.584 nan 8.270 nan 0.000 0.377 66 G N 3.106 111.919 108.800 0.021 0.000 2.176 66 G HA2 -0.299 3.663 3.960 0.002 0.000 0.232 66 G HA3 -0.299 3.663 3.960 0.002 0.000 0.232 66 G C 0.667 175.539 174.900 -0.046 0.000 0.986 66 G CA 0.356 45.451 45.100 -0.008 0.000 0.643 66 G HN 0.627 nan 8.290 nan 0.000 0.522 67 R N -0.994 119.461 120.500 -0.074 0.000 2.513 67 R HA 0.507 4.849 4.340 0.002 0.000 0.245 67 R C -0.039 176.167 176.300 -0.157 0.000 0.908 67 R CA 0.597 56.653 56.100 -0.072 0.000 1.023 67 R CB 0.959 31.260 30.300 0.002 0.000 1.338 67 R HN 0.233 nan 8.270 nan 0.000 0.575 68 V N 0.976 120.711 119.914 -0.298 0.000 2.540 68 V HA 0.448 4.569 4.120 0.002 0.000 0.302 68 V C -0.687 174.967 176.094 -0.733 0.000 1.035 68 V CA -0.524 61.476 62.300 -0.499 0.000 0.873 68 V CB 1.978 33.471 31.823 -0.550 0.000 0.992 68 V HN 0.048 nan 8.190 nan 0.000 0.428 69 T N 6.199 120.459 114.554 -0.491 0.000 2.841 69 T HA 0.607 4.958 4.350 0.002 0.000 0.285 69 T C -0.419 174.172 174.700 -0.183 0.000 0.991 69 T CA -0.400 61.520 62.100 -0.301 0.000 0.966 69 T CB 1.275 70.053 68.868 -0.149 0.000 0.962 69 T HN 0.471 nan 8.240 nan 0.000 0.438 70 M N 3.072 122.691 119.600 0.033 0.000 2.300 70 M HA 0.576 5.057 4.480 0.002 0.000 0.348 70 M C 0.359 176.725 176.300 0.111 0.000 1.151 70 M CA -0.610 54.729 55.300 0.066 0.000 1.046 70 M CB 1.803 34.506 32.600 0.171 0.000 1.647 70 M HN 0.751 nan 8.290 nan 0.000 0.451 71 T N -0.455 114.191 114.554 0.154 0.000 2.838 71 T HA 0.916 5.267 4.350 0.002 0.000 0.292 71 T C -0.993 173.879 174.700 0.287 0.000 1.113 71 T CA -1.143 61.069 62.100 0.187 0.000 1.008 71 T CB 2.137 71.100 68.868 0.159 0.000 1.259 71 T HN 0.755 nan 8.240 nan 0.000 0.520 72 R N 0.478 121.141 120.500 0.272 0.000 2.740 72 R HA 0.624 4.966 4.340 0.002 0.000 0.273 72 R C -2.301 174.183 176.300 0.306 0.000 0.998 72 R CA -0.670 55.618 56.100 0.313 0.000 0.900 72 R CB 1.208 31.701 30.300 0.322 0.000 1.223 72 R HN 0.746 nan 8.270 nan 0.000 0.466 73 D N 1.159 121.730 120.400 0.285 0.000 2.454 73 D HA 0.275 4.917 4.640 0.002 0.000 0.247 73 D C -0.096 176.252 176.300 0.079 0.000 1.129 73 D CA -0.400 53.714 54.000 0.190 0.000 0.877 73 D CB 1.655 42.589 40.800 0.222 0.000 1.082 73 D HN 0.521 nan 8.370 nan 0.000 0.537 74 T N 1.062 115.701 114.554 0.141 0.000 2.915 74 T HA -0.143 4.208 4.350 0.002 0.000 0.269 74 T C 1.891 176.553 174.700 -0.063 0.000 1.071 74 T CA 1.627 63.796 62.100 0.114 0.000 1.132 74 T CB 0.013 69.007 68.868 0.209 0.000 0.878 74 T HN 0.530 nan 8.240 nan 0.000 0.479 75 S N 1.956 117.636 115.700 -0.032 0.000 2.442 75 S HA -0.052 4.419 4.470 0.002 0.000 0.236 75 S C 1.594 176.128 174.600 -0.110 0.000 1.007 75 S CA 0.855 59.024 58.200 -0.050 0.000 0.965 75 S CB -0.751 62.440 63.200 -0.015 0.000 0.773 75 S HN 0.783 nan 8.310 nan 0.000 0.504 76 I N -3.490 116.977 120.570 -0.171 0.000 3.966 76 I HA 0.459 4.630 4.170 0.002 0.000 0.324 76 I C 0.032 175.902 176.117 -0.411 0.000 1.517 76 I CA -0.567 60.606 61.300 -0.211 0.000 1.117 76 I CB -0.018 37.916 38.000 -0.111 0.000 1.190 76 I HN 0.018 nan 8.210 nan 0.000 0.466 77 S N 1.193 116.450 115.700 -0.739 0.000 3.549 77 S HA -0.163 4.308 4.470 0.002 0.000 0.366 77 S C 0.332 174.245 174.600 -1.146 0.000 1.012 77 S CA 1.278 58.503 58.200 -1.625 0.000 1.141 77 S CB -1.868 60.714 63.200 -1.030 0.000 0.910 77 S HN 0.761 nan 8.310 nan 0.000 0.471 78 T N 1.167 115.315 114.554 -0.677 0.000 2.807 78 T HA 0.573 4.924 4.350 0.002 0.000 0.279 78 T C 0.137 174.729 174.700 -0.179 0.000 0.993 78 T CA -0.530 61.358 62.100 -0.354 0.000 0.970 78 T CB 1.847 70.477 68.868 -0.397 0.000 0.950 78 T HN 0.083 nan 8.240 nan 0.000 0.441 79 V N 3.543 123.410 119.914 -0.078 0.000 2.547 79 V HA 0.537 4.658 4.120 0.002 0.000 0.299 79 V C -1.181 174.832 176.094 -0.136 0.000 1.040 79 V CA -0.734 61.595 62.300 0.048 0.000 0.913 79 V CB 1.155 33.139 31.823 0.268 0.000 0.992 79 V HN 0.792 nan 8.190 nan 0.000 0.449 80 Y N 3.419 123.862 120.300 0.238 0.000 2.485 80 Y HA 0.681 5.232 4.550 0.002 0.000 0.345 80 Y C 0.095 175.896 175.900 -0.166 0.000 0.998 80 Y CA -0.796 57.341 58.100 0.061 0.000 1.059 80 Y CB 1.992 40.441 38.460 -0.017 0.000 1.234 80 Y HN 0.514 nan 8.280 nan 0.000 0.461 81 M N 2.928 122.269 119.600 -0.430 0.000 2.190 81 M HA 0.374 4.856 4.480 0.002 0.000 0.312 81 M C -1.405 174.580 176.300 -0.525 0.000 0.990 81 M CA -0.452 54.405 55.300 -0.738 0.000 0.927 81 M CB 1.377 33.008 32.600 -1.614 0.000 1.571 81 M HN 0.830 nan 8.290 nan 0.000 0.427 82 E N 4.132 124.106 120.200 -0.376 0.000 2.134 82 E HA 0.522 4.873 4.350 0.002 0.000 0.278 82 E C -1.766 174.636 176.600 -0.330 0.000 0.959 82 E CA -0.692 55.524 56.400 -0.307 0.000 0.783 82 E CB 1.481 31.052 29.700 -0.216 0.000 1.095 82 E HN 0.575 nan 8.360 nan 0.000 0.399 83 V N 5.437 125.159 119.914 -0.321 0.000 2.417 83 V HA 0.461 4.583 4.120 0.002 0.000 0.291 83 V C 0.229 176.216 176.094 -0.178 0.000 1.024 83 V CA -0.685 61.457 62.300 -0.263 0.000 0.861 83 V CB 1.430 33.077 31.823 -0.294 0.000 0.985 83 V HN 0.717 nan 8.190 nan 0.000 0.436 84 R N 2.835 123.257 120.500 -0.130 0.000 2.782 84 R HA 0.657 4.999 4.340 0.002 0.000 0.258 84 R C -0.026 176.241 176.300 -0.055 0.000 1.055 84 R CA -0.969 55.075 56.100 -0.093 0.000 1.065 84 R CB 0.865 31.113 30.300 -0.088 0.000 1.172 84 R HN 0.607 nan 8.270 nan 0.000 0.510 85 R N 0.561 121.035 120.500 -0.044 0.000 3.336 85 R HA -0.188 4.153 4.340 0.002 0.000 0.260 85 R C -0.636 175.656 176.300 -0.013 0.000 1.032 85 R CA 0.154 56.238 56.100 -0.026 0.000 0.693 85 R CB -2.039 28.249 30.300 -0.019 0.000 1.134 85 R HN 0.467 nan 8.270 nan 0.000 0.433 86 L N 0.972 122.183 121.223 -0.019 0.000 2.485 86 L HA 0.161 4.503 4.340 0.002 0.000 0.275 86 L C 1.174 178.049 176.870 0.009 0.000 1.207 86 L CA 0.724 55.562 54.840 -0.004 0.000 0.855 86 L CB 0.401 42.449 42.059 -0.019 0.000 1.114 86 L HN 0.215 nan 8.230 nan 0.000 0.485 87 R N 0.050 120.567 120.500 0.028 0.000 2.869 87 R HA 0.247 4.589 4.340 0.002 0.000 0.263 87 R C 1.006 177.328 176.300 0.037 0.000 1.066 87 R CA -0.188 55.928 56.100 0.026 0.000 0.960 87 R CB 1.577 31.892 30.300 0.025 0.000 1.221 87 R HN 0.691 nan 8.270 nan 0.000 0.474 88 S N -0.300 115.419 115.700 0.031 0.000 2.402 88 S HA -0.188 4.283 4.470 0.002 0.000 0.233 88 S C 1.002 175.630 174.600 0.047 0.000 1.030 88 S CA 1.711 59.931 58.200 0.035 0.000 1.003 88 S CB -0.246 62.969 63.200 0.025 0.000 0.813 88 S HN 0.519 nan 8.310 nan 0.000 0.477 89 D N 1.923 122.354 120.400 0.050 0.000 2.309 89 D HA -0.033 4.609 4.640 0.002 0.000 0.212 89 D C 1.042 177.398 176.300 0.094 0.000 0.968 89 D CA 0.935 54.972 54.000 0.062 0.000 0.882 89 D CB -0.341 40.493 40.800 0.057 0.000 0.918 89 D HN 0.520 nan 8.370 nan 0.000 0.503 90 D N -0.391 120.076 120.400 0.112 0.000 2.350 90 D HA -0.011 4.630 4.640 0.002 0.000 0.213 90 D C 0.176 176.595 176.300 0.198 0.000 1.031 90 D CA 0.264 54.373 54.000 0.181 0.000 0.861 90 D CB 0.091 40.992 40.800 0.169 0.000 0.926 90 D HN 0.010 nan 8.370 nan 0.000 0.520 91 T N 1.636 116.262 114.554 0.120 0.000 2.829 91 T HA 0.406 4.757 4.350 0.002 0.000 0.293 91 T C 0.169 174.913 174.700 0.073 0.000 0.970 91 T CA 0.137 62.301 62.100 0.106 0.000 1.168 91 T CB 0.588 69.493 68.868 0.062 0.000 0.911 91 T HN 0.150 nan 8.240 nan 0.000 0.535 92 A N 3.286 126.152 122.820 0.078 0.000 2.567 92 A HA 0.587 4.908 4.320 0.002 0.000 0.291 92 A C -1.108 176.422 177.584 -0.089 0.000 1.048 92 A CA -0.820 51.161 52.037 -0.093 0.000 0.661 92 A CB 0.880 19.659 19.000 -0.368 0.000 1.288 92 A HN 0.552 nan 8.150 nan 0.000 0.424 93 V N 1.240 121.059 119.914 -0.158 0.000 2.432 93 V HA 0.454 4.575 4.120 0.002 0.000 0.275 93 V C -1.016 174.858 176.094 -0.366 0.000 1.043 93 V CA -0.032 62.158 62.300 -0.183 0.000 0.925 93 V CB 0.541 32.253 31.823 -0.185 0.000 0.985 93 V HN 0.665 nan 8.190 nan 0.000 0.466 94 Y N 4.080 124.257 120.300 -0.205 0.000 2.341 94 Y HA 0.627 5.178 4.550 0.002 0.000 0.337 94 Y C -0.399 175.448 175.900 -0.087 0.000 1.014 94 Y CA -0.591 57.501 58.100 -0.013 0.000 1.111 94 Y CB 1.499 40.003 38.460 0.073 0.000 1.194 94 Y HN 0.531 nan 8.280 nan 0.000 0.462 95 Y N 1.746 122.287 120.300 0.401 0.000 2.446 95 Y HA 0.541 5.093 4.550 0.002 0.000 0.345 95 Y C 0.103 175.994 175.900 -0.015 0.000 0.984 95 Y CA -1.272 56.990 58.100 0.271 0.000 1.058 95 Y CB 1.385 40.103 38.460 0.430 0.000 1.220 95 Y HN 0.729 nan 8.280 nan 0.000 0.455 96 c N 0.767 119.210 118.600 -0.261 0.000 2.358 96 c HA 1.026 5.597 4.570 0.002 0.000 0.354 96 c C -0.029 173.764 174.090 -0.494 0.000 1.183 96 c CA -0.729 55.087 56.329 -0.854 0.000 2.150 96 c CB 0.472 42.155 42.510 -1.378 0.000 2.361 96 c HN 1.031 nan 8.230 nan 0.000 0.535 97 A N 0.987 123.460 122.820 -0.577 0.000 2.604 97 A HA 0.854 5.176 4.320 0.002 0.000 0.295 97 A C -0.602 176.768 177.584 -0.356 0.000 1.067 97 A CA -0.066 51.609 52.037 -0.604 0.000 0.683 97 A CB 1.531 19.803 19.000 -1.214 0.000 1.281 97 A HN 1.384 nan 8.150 nan 0.000 0.407 98 T N -0.714 113.647 114.554 -0.322 0.000 2.865 98 T HA 0.885 5.236 4.350 0.002 0.000 0.294 98 T C -0.198 174.323 174.700 -0.298 0.000 1.119 98 T CA 0.289 62.242 62.100 -0.245 0.000 1.007 98 T CB 1.845 70.533 68.868 -0.300 0.000 1.225 98 T HN 2.376 nan 8.240 nan 0.000 0.515 99 G N -0.046 108.580 108.800 -0.290 0.000 2.451 99 G HA2 0.336 4.298 3.960 0.002 0.000 0.292 99 G HA3 0.336 4.298 3.960 0.002 0.000 0.292 99 G C -0.216 174.565 174.900 -0.198 0.000 1.427 99 G CA -0.543 44.383 45.100 -0.289 0.000 0.792 99 G HN 0.800 nan 8.290 nan 0.000 0.498 100 W N -0.936 120.325 121.300 -0.065 0.000 2.342 100 W HA 0.024 4.685 4.660 0.002 0.000 0.297 100 W C 1.816 178.379 176.519 0.072 0.000 1.213 100 W CA 1.318 58.657 57.345 -0.009 0.000 1.251 100 W CB 0.260 29.722 29.460 0.004 0.000 1.136 100 W HN 0.595 nan 8.180 nan 0.000 0.526 101 W N -1.464 119.876 121.300 0.066 0.000 4.811 101 W HA 0.252 4.913 4.660 0.002 0.000 0.178 101 W C 0.941 177.420 176.519 -0.066 0.000 1.104 101 W CA 0.794 58.108 57.345 -0.052 0.000 1.779 101 W CB -0.243 29.179 29.460 -0.064 0.000 0.601 101 W HN -0.239 nan 8.180 nan 0.000 1.017 102 G N 1.537 110.221 108.800 -0.194 0.000 2.736 102 G HA2 0.450 4.412 3.960 0.002 0.000 0.229 102 G HA3 0.450 4.412 3.960 0.002 0.000 0.229 102 G C -0.649 174.027 174.900 -0.374 0.000 1.380 102 G CA -0.859 43.980 45.100 -0.435 0.000 1.040 102 G HN -0.063 nan 8.290 nan 0.000 0.568 103 M N 1.534 120.906 119.600 -0.379 0.000 2.754 103 M HA 0.237 4.718 4.480 0.002 0.000 0.327 103 M C -0.169 175.984 176.300 -0.245 0.000 1.288 103 M CA -0.363 54.683 55.300 -0.423 0.000 1.324 103 M CB 1.257 33.498 32.600 -0.598 0.000 1.169 103 M HN 0.370 nan 8.290 nan 0.000 0.494 104 D N 0.750 121.033 120.400 -0.195 0.000 2.216 104 D HA 0.086 4.727 4.640 0.002 0.000 0.208 104 D C 0.403 176.699 176.300 -0.008 0.000 0.960 104 D CA 1.022 54.983 54.000 -0.065 0.000 0.861 104 D CB 0.755 41.499 40.800 -0.093 0.000 0.985 104 D HN 0.242 nan 8.370 nan 0.000 0.493 105 V N 0.790 120.631 119.914 -0.123 0.000 2.656 105 V HA 0.341 4.463 4.120 0.002 0.000 0.307 105 V C -1.229 174.804 176.094 -0.102 0.000 1.051 105 V CA -0.908 61.383 62.300 -0.016 0.000 0.893 105 V CB 2.318 34.098 31.823 -0.072 0.000 0.999 105 V HN -0.010 nan 8.190 nan 0.000 0.426 106 W N 1.875 123.141 121.300 -0.057 0.000 2.606 106 W HA 0.739 5.401 4.660 0.002 0.000 0.332 106 W C 0.742 177.265 176.519 0.007 0.000 1.052 106 W CA -0.382 56.940 57.345 -0.038 0.000 1.223 106 W CB 1.563 30.983 29.460 -0.067 0.000 1.383 106 W HN 0.798 nan 8.180 nan 0.000 0.524 107 G N 1.401 110.339 108.800 0.231 0.000 2.653 107 G HA2 0.148 4.109 3.960 0.002 0.000 0.265 107 G HA3 0.148 4.109 3.960 0.002 0.000 0.265 107 G C 0.661 175.750 174.900 0.315 0.000 1.237 107 G CA -0.373 44.844 45.100 0.194 0.000 0.946 107 G HN 0.550 nan 8.290 nan 0.000 0.522 108 Q N -0.181 119.746 119.800 0.213 0.000 2.444 108 Q HA 0.247 4.588 4.340 0.002 0.000 0.206 108 Q C 0.803 176.929 176.000 0.211 0.000 0.948 108 Q CA 0.915 56.845 55.803 0.212 0.000 0.946 108 Q CB -0.319 28.491 28.738 0.120 0.000 1.027 108 Q HN 1.791 nan 8.270 nan 0.000 0.513 109 G N 0.268 109.131 108.800 0.105 0.000 2.705 109 G HA2 -0.148 3.814 3.960 0.002 0.000 0.686 109 G HA3 -0.148 3.814 3.960 0.002 0.000 0.686 109 G C -0.926 173.913 174.900 -0.102 0.000 1.285 109 G CA -0.227 44.684 45.100 -0.315 0.000 0.800 109 G HN 0.215 nan 8.290 nan 0.000 0.611 110 T N 1.800 116.302 114.554 -0.087 0.000 2.881 110 T HA 0.503 4.854 4.350 0.002 0.000 0.291 110 T C -0.089 174.645 174.700 0.057 0.000 0.990 110 T CA -0.461 61.655 62.100 0.027 0.000 0.976 110 T CB 1.567 70.492 68.868 0.095 0.000 0.970 110 T HN 1.079 nan 8.240 nan 0.000 0.438 111 L N 5.473 126.720 121.223 0.041 0.000 2.319 111 L HA 0.603 4.944 4.340 0.002 0.000 0.280 111 L C -0.795 176.128 176.870 0.088 0.000 1.099 111 L CA 0.061 54.941 54.840 0.067 0.000 0.828 111 L CB 0.518 42.598 42.059 0.034 0.000 1.150 111 L HN 0.425 nan 8.230 nan 0.000 0.442 112 V N 4.402 124.409 119.914 0.155 0.000 2.448 112 V HA 0.516 4.638 4.120 0.002 0.000 0.295 112 V C -0.031 176.120 176.094 0.095 0.000 1.025 112 V CA -0.511 61.845 62.300 0.093 0.000 0.859 112 V CB 1.763 33.622 31.823 0.059 0.000 0.988 112 V HN 0.847 nan 8.190 nan 0.000 0.431 113 T N 4.233 118.815 114.554 0.047 0.000 2.786 113 T HA 0.467 4.819 4.350 0.002 0.000 0.283 113 T C -0.339 174.377 174.700 0.027 0.000 0.992 113 T CA -0.351 61.773 62.100 0.041 0.000 0.954 113 T CB 1.525 70.409 68.868 0.028 0.000 0.934 113 T HN 0.329 nan 8.240 nan 0.000 0.440 114 V N 3.542 123.475 119.914 0.032 0.000 2.348 114 V HA 0.555 4.677 4.120 0.002 0.000 0.270 114 V C 0.257 176.360 176.094 0.015 0.000 1.037 114 V CA -0.371 61.941 62.300 0.020 0.000 0.872 114 V CB 1.123 32.962 31.823 0.026 0.000 1.002 114 V HN 0.881 nan 8.190 nan 0.000 0.464 115 S N 3.786 119.491 115.700 0.008 0.000 2.561 115 S HA 0.539 5.011 4.470 0.002 0.000 0.303 115 S C 0.300 174.902 174.600 0.003 0.000 1.110 115 S CA -0.618 57.586 58.200 0.007 0.000 1.034 115 S CB 1.368 64.572 63.200 0.006 0.000 1.010 115 S HN 0.839 nan 8.310 nan 0.000 0.482 116 S N 0.000 115.702 115.700 0.003 0.000 2.498 116 S HA 0.000 4.471 4.470 0.002 0.000 0.327 116 S CA 0.000 58.201 58.200 0.001 0.000 1.107 116 S CB 0.000 63.201 63.200 0.002 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517