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 1vla_1_D DATA FIRST_RESID 2 DATA SEQUENCE QARWIGNXXF HVRTDSNHDV LXDTKEEVGG KDAAPRPLEL VLTGLXGCTG DATA SEQUENCE XDVVSILRKX KVIDQXKDFR IEIEYERTEE HPRIFTKVHL KYIFKFDGEP DATA SEQUENCE PKDKVEKAVQ LSQEKYCSVS AILKCSSKVT YEIVYE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.045 176.000 0.076 0.000 1.003 2 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 2 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 3 A N 4.024 126.908 122.820 0.106 0.000 2.274 3 A HA 0.717 5.041 4.320 0.006 0.000 0.309 3 A C -0.716 177.081 177.584 0.354 0.000 1.226 3 A CA -0.552 51.606 52.037 0.201 0.000 0.853 3 A CB 0.960 20.040 19.000 0.134 0.000 1.146 3 A HN 0.708 nan 8.150 nan 0.000 0.518 4 R N 2.617 123.340 120.500 0.371 0.000 2.295 4 R HA 0.304 4.647 4.340 0.006 0.000 0.324 4 R C -1.193 175.221 176.300 0.190 0.000 0.968 4 R CA -0.546 55.726 56.100 0.287 0.000 0.837 4 R CB 0.703 31.115 30.300 0.187 0.000 1.133 4 R HN 0.788 nan 8.270 nan 0.000 0.450 5 W N 7.547 128.706 121.300 -0.235 0.000 2.308 5 W HA 0.147 4.810 4.660 0.006 0.000 0.324 5 W C 0.260 176.564 176.519 -0.359 0.000 1.387 5 W CA -0.498 56.377 57.345 -0.783 0.000 1.250 5 W CB 0.499 29.593 29.460 -0.609 0.000 1.257 5 W HN 0.670 nan 8.180 nan 0.000 0.554 6 I N 4.899 124.977 120.570 -0.820 0.000 3.947 6 I HA 0.672 4.846 4.170 0.006 0.000 0.327 6 I C 0.612 176.181 176.117 -0.914 0.000 1.519 6 I CA 0.009 60.890 61.300 -0.699 0.000 1.122 6 I CB -0.363 37.431 38.000 -0.344 0.000 1.146 6 I HN 0.672 nan 8.210 nan 0.000 0.442 7 G N 0.920 108.763 108.800 -1.596 0.000 2.459 7 G HA2 -0.071 3.893 3.960 0.006 0.000 0.685 7 G HA3 -0.071 3.893 3.960 0.006 0.000 0.685 7 G C -0.566 174.128 174.900 -0.343 0.000 1.303 7 G CA -0.509 43.943 45.100 -1.081 0.000 0.907 7 G HN 0.479 nan 8.290 nan 0.000 0.632 12 H N 2.566 121.748 119.070 0.187 0.000 2.538 12 H HA 0.869 5.429 4.556 0.006 0.000 0.353 12 H C -1.877 173.528 175.328 0.130 0.000 1.109 12 H CA -0.624 55.493 56.048 0.115 0.000 1.192 12 H CB 2.150 31.934 29.762 0.038 0.000 1.555 12 H HN 0.458 nan 8.280 nan 0.000 0.518 13 V N 5.605 125.248 119.914 -0.452 0.000 2.656 13 V HA 0.346 4.470 4.120 0.006 0.000 0.307 13 V C 0.174 175.992 176.094 -0.460 0.000 1.051 13 V CA -0.934 61.196 62.300 -0.283 0.000 0.893 13 V CB 1.913 33.665 31.823 -0.119 0.000 0.999 13 V HN 0.667 nan 8.190 nan 0.000 0.426 14 R N 2.754 123.160 120.500 -0.157 0.000 2.198 14 R HA 0.449 4.792 4.340 0.006 0.000 0.339 14 R C 0.344 176.624 176.300 -0.034 0.000 1.020 14 R CA -0.230 55.838 56.100 -0.054 0.000 0.864 14 R CB 1.164 31.496 30.300 0.053 0.000 1.105 14 R HN 0.983 nan 8.270 nan 0.000 0.463 15 T N 0.267 114.806 114.554 -0.024 0.000 2.748 15 T HA 0.032 4.385 4.350 0.006 0.000 0.304 15 T C 0.904 175.603 174.700 -0.002 0.000 1.041 15 T CA -0.621 61.478 62.100 -0.001 0.000 1.033 15 T CB 0.753 69.643 68.868 0.038 0.000 0.995 15 T HN 0.455 nan 8.240 nan 0.000 0.536 16 D N 0.627 121.030 120.400 0.005 0.000 2.178 16 D HA -0.092 4.551 4.640 0.006 0.000 0.201 16 D C 2.272 178.570 176.300 -0.003 0.000 0.980 16 D CA 1.719 55.718 54.000 -0.000 0.000 0.842 16 D CB -0.412 40.390 40.800 0.003 0.000 0.948 16 D HN 0.759 nan 8.370 nan 0.000 0.472 17 S N 0.119 115.834 115.700 0.025 0.000 2.607 17 S HA -0.103 4.370 4.470 0.006 0.000 0.224 17 S C 0.725 175.261 174.600 -0.108 0.000 0.969 17 S CA 0.150 58.378 58.200 0.046 0.000 0.927 17 S CB -0.082 63.231 63.200 0.189 0.000 0.772 17 S HN 0.088 nan 8.310 nan 0.000 0.533 18 N N 1.805 120.414 118.700 -0.152 0.000 2.806 18 N HA -0.157 4.587 4.740 0.006 0.000 0.248 18 N C -1.170 174.026 175.510 -0.524 0.000 1.081 18 N CA 0.599 53.485 53.050 -0.273 0.000 0.680 18 N CB -1.929 36.405 38.487 -0.256 0.000 0.941 18 N HN 0.731 nan 8.380 nan 0.000 0.554 19 H N -0.624 118.446 119.070 -0.000 0.000 2.946 19 H HA 0.364 4.924 4.556 0.006 0.000 0.365 19 H C -0.564 174.754 175.328 -0.017 0.000 1.197 19 H CA -0.551 55.497 56.048 0.000 0.000 1.131 19 H CB 1.192 30.950 29.762 -0.007 0.000 1.849 19 H HN 0.099 nan 8.280 nan 0.000 0.555 20 D N 1.357 121.840 120.400 0.139 0.000 2.255 20 D HA 0.313 4.957 4.640 0.006 0.000 0.249 20 D C -0.254 176.036 176.300 -0.018 0.000 1.078 20 D CA -0.270 53.757 54.000 0.045 0.000 0.896 20 D CB 2.219 43.115 40.800 0.161 0.000 1.194 20 D HN 0.057 nan 8.370 nan 0.000 0.429 21 V N 3.172 122.994 119.914 -0.153 0.000 2.577 21 V HA 0.426 4.550 4.120 0.006 0.000 0.303 21 V C 0.224 176.277 176.094 -0.068 0.000 1.042 21 V CA -0.715 61.538 62.300 -0.078 0.000 0.872 21 V CB 1.899 33.683 31.823 -0.065 0.000 0.998 21 V HN 0.365 nan 8.190 nan 0.000 0.423 25 T N -1.039 113.572 114.554 0.095 0.000 2.716 25 T HA 0.557 4.911 4.350 0.006 0.000 0.286 25 T C -0.974 173.762 174.700 0.061 0.000 1.052 25 T CA -0.339 61.807 62.100 0.077 0.000 1.024 25 T CB 0.879 69.798 68.868 0.085 0.000 1.349 25 T HN 0.223 nan 8.240 nan 0.000 0.525 26 K N 1.579 122.010 120.400 0.051 0.000 2.319 26 K HA 0.208 4.532 4.320 0.006 0.000 0.265 26 K C 1.475 178.100 176.600 0.042 0.000 1.000 26 K CA -0.080 56.231 56.287 0.040 0.000 0.943 26 K CB 0.473 32.994 32.500 0.034 0.000 0.950 26 K HN 0.786 nan 8.250 nan 0.000 0.485 27 E N 1.314 121.535 120.200 0.034 0.000 2.153 27 E HA -0.220 4.134 4.350 0.006 0.000 0.194 27 E C 2.572 179.191 176.600 0.032 0.000 0.988 27 E CA 1.409 57.828 56.400 0.032 0.000 0.811 27 E CB -0.072 29.643 29.700 0.025 0.000 0.746 27 E HN 0.788 nan 8.360 nan 0.000 0.466 28 E N 0.930 121.147 120.200 0.028 0.000 2.209 28 E HA -0.129 4.225 4.350 0.006 0.000 0.196 28 E C 1.944 178.563 176.600 0.031 0.000 0.993 28 E CA 1.528 57.943 56.400 0.026 0.000 0.819 28 E CB -0.703 29.010 29.700 0.021 0.000 0.745 28 E HN 0.246 nan 8.360 nan 0.000 0.477 29 V N -4.652 115.285 119.914 0.039 0.000 3.214 29 V HA 0.715 4.839 4.120 0.006 0.000 0.330 29 V C 1.546 177.674 176.094 0.056 0.000 1.403 29 V CA 0.745 63.072 62.300 0.045 0.000 1.143 29 V CB -0.289 31.563 31.823 0.048 0.000 1.098 29 V HN 1.056 nan 8.190 nan 0.000 0.463 30 G N -0.820 108.013 108.800 0.055 0.000 2.184 30 G HA2 -0.096 3.868 3.960 0.006 0.000 0.206 30 G HA3 -0.096 3.868 3.960 0.006 0.000 0.206 30 G C 0.613 175.557 174.900 0.074 0.000 0.995 30 G CA -0.016 45.123 45.100 0.065 0.000 0.651 30 G HN 1.326 nan 8.290 nan 0.000 0.511 31 G N -0.733 108.109 108.800 0.071 0.000 2.535 31 G HA2 0.540 4.504 3.960 0.006 0.000 0.282 31 G HA3 0.540 4.504 3.960 0.006 0.000 0.282 31 G C 0.567 175.497 174.900 0.049 0.000 1.350 31 G CA 0.103 45.246 45.100 0.072 0.000 1.039 31 G HN 0.172 nan 8.290 nan 0.000 0.509 32 K N -0.426 119.999 120.400 0.043 0.000 2.501 32 K HA 0.137 4.461 4.320 0.006 0.000 0.204 32 K C 0.080 176.696 176.600 0.027 0.000 1.067 32 K CA -0.220 56.084 56.287 0.028 0.000 1.060 32 K CB 0.623 33.133 32.500 0.016 0.000 0.873 32 K HN 0.584 nan 8.250 nan 0.000 0.540 33 D N 1.532 121.954 120.400 0.036 0.000 2.755 33 D HA -0.227 4.417 4.640 0.006 0.000 0.227 33 D C 0.141 176.458 176.300 0.029 0.000 1.211 33 D CA 0.830 54.850 54.000 0.034 0.000 0.663 33 D CB -0.691 40.125 40.800 0.027 0.000 0.983 33 D HN 0.362 nan 8.370 nan 0.000 0.407 34 A N -0.195 122.645 122.820 0.033 0.000 2.508 34 A HA 0.703 5.027 4.320 0.006 0.000 0.257 34 A C 0.661 178.266 177.584 0.034 0.000 1.226 34 A CA 0.802 52.856 52.037 0.027 0.000 0.947 34 A CB 0.594 19.607 19.000 0.020 0.000 1.079 34 A HN 1.041 nan 8.150 nan 0.000 0.531 35 A N -0.475 122.370 122.820 0.042 0.000 2.586 35 A HA 0.677 5.000 4.320 0.006 0.000 0.291 35 A C -3.344 174.268 177.584 0.047 0.000 1.062 35 A CA -1.125 50.940 52.037 0.046 0.000 0.666 35 A CB 0.096 19.134 19.000 0.063 0.000 1.281 35 A HN -0.013 nan 8.150 nan 0.000 0.421 36 P HA 0.309 nan 4.420 nan 0.000 0.269 36 P C -0.620 176.707 177.300 0.046 0.000 1.215 36 P CA -0.229 62.892 63.100 0.036 0.000 0.780 36 P CB 0.333 32.048 31.700 0.024 0.000 0.898 37 R N 3.638 124.164 120.500 0.043 0.000 2.590 37 R HA 0.086 4.429 4.340 0.006 0.000 0.274 37 R C -1.601 174.719 176.300 0.033 0.000 1.061 37 R CA -2.129 53.999 56.100 0.046 0.000 1.081 37 R CB -1.320 29.007 30.300 0.045 0.000 0.984 37 R HN 0.381 nan 8.270 nan 0.000 0.448 38 P HA -0.193 nan 4.420 nan 0.000 0.216 38 P C 1.322 178.623 177.300 0.003 0.000 1.157 38 P CA 0.924 64.025 63.100 0.001 0.000 0.880 38 P CB 0.139 31.824 31.700 -0.025 0.000 0.791 39 L N -0.102 121.131 121.223 0.016 0.000 2.131 39 L HA -0.152 4.191 4.340 0.006 0.000 0.210 39 L C 2.091 178.972 176.870 0.017 0.000 1.092 39 L CA 1.820 56.675 54.840 0.026 0.000 0.759 39 L CB -1.140 40.945 42.059 0.043 0.000 0.903 39 L HN -0.037 nan 8.230 nan 0.000 0.435 40 E N -0.710 119.504 120.200 0.024 0.000 2.118 40 E HA -0.236 4.117 4.350 0.006 0.000 0.195 40 E C 2.220 178.817 176.600 -0.006 0.000 0.992 40 E CA 1.450 57.861 56.400 0.019 0.000 0.804 40 E CB -0.234 29.483 29.700 0.028 0.000 0.741 40 E HN 0.514 nan 8.360 nan 0.000 0.458 41 L N 0.434 121.652 121.223 -0.007 0.000 2.093 41 L HA -0.146 4.197 4.340 0.006 0.000 0.208 41 L C 2.471 179.319 176.870 -0.035 0.000 1.085 41 L CA 0.594 55.422 54.840 -0.021 0.000 0.755 41 L CB -0.452 41.598 42.059 -0.016 0.000 0.904 41 L HN 0.062 nan 8.230 nan 0.000 0.435 42 V N 0.430 120.323 119.914 -0.034 0.000 2.255 42 V HA -0.302 3.822 4.120 0.006 0.000 0.247 42 V C 2.433 178.476 176.094 -0.086 0.000 1.051 42 V CA 1.780 64.049 62.300 -0.052 0.000 1.018 42 V CB -0.424 31.379 31.823 -0.034 0.000 0.641 42 V HN 0.342 nan 8.190 nan 0.000 0.445 43 L N -0.528 120.639 121.223 -0.093 0.000 2.093 43 L HA -0.153 4.191 4.340 0.006 0.000 0.208 43 L C 2.650 179.458 176.870 -0.103 0.000 1.085 43 L CA 1.809 56.567 54.840 -0.135 0.000 0.755 43 L CB -1.029 40.944 42.059 -0.143 0.000 0.904 43 L HN 0.353 nan 8.230 nan 0.000 0.435 44 T N -0.129 114.382 114.554 -0.071 0.000 2.652 44 T HA -0.171 4.183 4.350 0.006 0.000 0.267 44 T C 1.854 176.508 174.700 -0.077 0.000 1.039 44 T CA 1.566 63.624 62.100 -0.070 0.000 1.153 44 T CB -0.637 68.200 68.868 -0.052 0.000 0.863 44 T HN 0.573 nan 8.240 nan 0.000 0.428 45 G N 1.489 110.248 108.800 -0.068 0.000 2.440 45 G HA2 -0.038 3.926 3.960 0.006 0.000 0.218 45 G HA3 -0.038 3.926 3.960 0.006 0.000 0.218 45 G C 0.763 175.621 174.900 -0.070 0.000 1.154 45 G CA 0.399 45.461 45.100 -0.063 0.000 0.767 45 G HN 0.399 nan 8.290 nan 0.000 0.552 49 C N 1.074 120.363 119.300 -0.018 0.000 2.388 49 C HA -0.011 4.452 4.460 0.006 0.000 0.277 49 C C 3.147 178.170 174.990 0.055 0.000 1.210 49 C CA 2.255 61.277 59.018 0.007 0.000 1.743 49 C CB -0.860 26.876 27.740 -0.007 0.000 2.047 49 C HN 0.562 nan 8.230 nan 0.000 0.458 50 T N -0.346 114.249 114.554 0.069 0.000 2.857 50 T HA 0.111 4.465 4.350 0.006 0.000 0.266 50 T C 1.032 175.882 174.700 0.251 0.000 1.048 50 T CA 1.366 63.565 62.100 0.164 0.000 1.139 50 T CB -0.635 68.347 68.868 0.190 0.000 0.874 50 T HN 0.608 nan 8.240 nan 0.000 0.455 54 V N 1.465 121.497 119.914 0.198 0.000 2.323 54 V HA -0.129 3.995 4.120 0.006 0.000 0.244 54 V C 2.505 178.646 176.094 0.078 0.000 1.041 54 V CA 1.490 63.864 62.300 0.123 0.000 1.025 54 V CB -0.254 31.669 31.823 0.167 0.000 0.656 54 V HN 0.075 nan 8.190 nan 0.000 0.451 55 V N 1.058 121.057 119.914 0.143 0.000 2.332 55 V HA -0.257 3.866 4.120 0.006 0.000 0.248 55 V C 2.766 178.910 176.094 0.084 0.000 1.055 55 V CA 2.436 64.804 62.300 0.114 0.000 1.038 55 V CB -0.786 31.143 31.823 0.177 0.000 0.651 55 V HN 0.783 nan 8.190 nan 0.000 0.450 56 S N 0.265 116.019 115.700 0.090 0.000 2.356 56 S HA -0.171 4.303 4.470 0.006 0.000 0.223 56 S C 1.963 176.601 174.600 0.063 0.000 1.032 56 S CA 1.776 60.017 58.200 0.069 0.000 1.005 56 S CB -0.716 62.522 63.200 0.063 0.000 0.867 56 S HN 0.516 nan 8.310 nan 0.000 0.449 57 I N 1.673 122.288 120.570 0.076 0.000 2.226 57 I HA -0.143 4.031 4.170 0.006 0.000 0.245 57 I C 2.498 178.634 176.117 0.031 0.000 1.100 57 I CA 1.218 62.554 61.300 0.060 0.000 1.374 57 I CB -0.465 37.571 38.000 0.060 0.000 1.057 57 I HN 0.267 nan 8.210 nan 0.000 0.413 58 L N 0.143 121.382 121.223 0.026 0.000 2.131 58 L HA -0.190 4.154 4.340 0.006 0.000 0.210 58 L C 2.773 179.666 176.870 0.038 0.000 1.092 58 L CA 1.149 56.003 54.840 0.023 0.000 0.759 58 L CB -0.529 41.550 42.059 0.033 0.000 0.903 58 L HN 0.240 nan 8.230 nan 0.000 0.435 59 R N 1.319 121.844 120.500 0.042 0.000 2.066 59 R HA -0.098 4.246 4.340 0.006 0.000 0.232 59 R C 1.538 177.856 176.300 0.031 0.000 1.131 59 R CA 1.282 57.406 56.100 0.040 0.000 0.955 59 R CB -0.083 30.242 30.300 0.041 0.000 0.851 59 R HN 0.177 nan 8.270 nan 0.000 0.432 63 V N -2.720 117.220 119.914 0.044 0.000 3.432 63 V HA 0.302 4.425 4.120 0.006 0.000 0.298 63 V C 1.328 177.523 176.094 0.168 0.000 1.464 63 V CA -0.179 62.171 62.300 0.082 0.000 1.046 63 V CB 0.071 31.916 31.823 0.038 0.000 0.887 63 V HN 0.314 nan 8.190 nan 0.000 0.441 64 I N 0.927 121.565 120.570 0.113 0.000 2.928 64 I HA -0.033 4.140 4.170 0.006 0.000 0.266 64 I C 1.844 178.004 176.117 0.072 0.000 1.234 64 I CA 1.160 62.519 61.300 0.099 0.000 1.483 64 I CB 0.164 38.201 38.000 0.062 0.000 1.097 64 I HN 0.225 nan 8.210 nan 0.000 0.455 65 D N 1.492 121.936 120.400 0.075 0.000 2.263 65 D HA -0.106 4.538 4.640 0.006 0.000 0.208 65 D C 1.376 177.716 176.300 0.068 0.000 0.971 65 D CA 0.829 54.863 54.000 0.057 0.000 0.867 65 D CB -0.234 40.595 40.800 0.049 0.000 0.929 65 D HN 0.544 nan 8.370 nan 0.000 0.492 69 D N -0.846 119.528 120.400 -0.043 0.000 2.655 69 D HA 0.554 5.198 4.640 0.006 0.000 0.229 69 D C -1.975 174.384 176.300 0.098 0.000 1.229 69 D CA -0.414 53.597 54.000 0.019 0.000 0.807 69 D CB 1.759 42.570 40.800 0.019 0.000 1.514 69 D HN -0.144 nan 8.370 nan 0.000 0.444 70 F N 2.620 122.494 119.950 -0.127 0.000 2.623 70 F HA 0.519 5.049 4.527 0.004 0.000 0.323 70 F C -1.756 173.914 175.800 -0.217 0.000 1.158 70 F CA -0.556 57.306 58.000 -0.229 0.000 1.030 70 F CB 1.104 40.015 39.000 -0.148 0.000 1.280 70 F HN 0.465 nan 8.300 nan 0.000 0.474 71 R N 5.720 125.819 120.500 -0.668 0.000 2.774 71 R HA 0.840 5.184 4.340 0.006 0.000 0.272 71 R C -2.091 173.735 176.300 -0.791 0.000 1.000 71 R CA -1.027 54.643 56.100 -0.717 0.000 0.906 71 R CB 2.291 32.383 30.300 -0.348 0.000 1.227 71 R HN 0.612 nan 8.270 nan 0.000 0.468 72 I N 1.308 121.477 120.570 -0.668 0.000 2.441 72 I HA 0.311 4.484 4.170 0.006 0.000 0.295 72 I C -0.302 175.606 176.117 -0.348 0.000 0.994 72 I CA -0.755 60.215 61.300 -0.548 0.000 1.144 72 I CB 2.163 39.814 38.000 -0.582 0.000 1.314 72 I HN 0.572 nan 8.210 nan 0.000 0.445 73 E N 6.145 126.177 120.200 -0.280 0.000 2.199 73 E HA 0.552 4.906 4.350 0.006 0.000 0.269 73 E C -1.027 175.491 176.600 -0.136 0.000 0.899 73 E CA -0.779 55.524 56.400 -0.161 0.000 0.772 73 E CB 3.301 32.945 29.700 -0.095 0.000 1.155 73 E HN 0.438 nan 8.360 nan 0.000 0.408 74 I N 1.689 122.229 120.570 -0.051 0.000 2.433 74 I HA 0.238 4.412 4.170 0.006 0.000 0.292 74 I C -1.003 175.199 176.117 0.142 0.000 1.001 74 I CA -0.476 60.841 61.300 0.028 0.000 1.119 74 I CB 1.032 39.050 38.000 0.031 0.000 1.289 74 I HN 0.509 nan 8.210 nan 0.000 0.438 75 E N 7.489 127.795 120.200 0.177 0.000 2.176 75 E HA 0.390 4.744 4.350 0.006 0.000 0.267 75 E C -1.815 174.932 176.600 0.244 0.000 0.893 75 E CA -0.563 55.926 56.400 0.148 0.000 0.761 75 E CB 1.899 31.681 29.700 0.136 0.000 1.133 75 E HN 0.515 nan 8.360 nan 0.000 0.409 76 Y N -0.593 119.776 120.300 0.114 0.000 2.609 76 Y HA 0.647 5.200 4.550 0.006 0.000 0.342 76 Y C -0.802 175.182 175.900 0.140 0.000 1.058 76 Y CA -1.323 56.878 58.100 0.169 0.000 1.055 76 Y CB 1.364 39.996 38.460 0.287 0.000 1.292 76 Y HN 0.244 nan 8.280 nan 0.000 0.476 77 E N 1.773 122.142 120.200 0.281 0.000 2.222 77 E HA 0.579 4.932 4.350 0.006 0.000 0.267 77 E C -1.412 175.311 176.600 0.206 0.000 0.884 77 E CA -1.171 55.308 56.400 0.133 0.000 0.764 77 E CB 2.679 32.424 29.700 0.075 0.000 1.169 77 E HN 0.629 nan 8.360 nan 0.000 0.413 78 R N 1.312 121.851 120.500 0.065 0.000 2.698 78 R HA 0.343 4.686 4.340 0.006 0.000 0.275 78 R C -0.652 175.591 176.300 -0.094 0.000 1.001 78 R CA -0.487 55.552 56.100 -0.102 0.000 0.896 78 R CB 1.473 31.574 30.300 -0.332 0.000 1.218 78 R HN 0.693 nan 8.270 nan 0.000 0.462 79 T N -0.177 114.314 114.554 -0.106 0.000 2.766 79 T HA 0.267 4.620 4.350 0.006 0.000 0.295 79 T C 1.160 175.795 174.700 -0.109 0.000 1.024 79 T CA 0.231 62.282 62.100 -0.082 0.000 1.018 79 T CB 1.343 70.175 68.868 -0.060 0.000 1.002 79 T HN 0.751 nan 8.240 nan 0.000 0.532 80 E N -0.213 119.925 120.200 -0.103 0.000 2.162 80 E HA 0.313 4.667 4.350 0.006 0.000 0.193 80 E C 1.276 177.756 176.600 -0.201 0.000 0.953 80 E CA 0.728 57.048 56.400 -0.135 0.000 0.849 80 E CB -1.162 nan 29.700 nan 0.000 0.810 80 E HN 1.150 nan 8.360 nan 0.000 0.470 81 E N 1.910 122.020 120.200 -0.149 0.000 2.392 81 E HA 0.291 4.645 4.350 0.006 0.000 0.264 81 E C -0.279 176.231 176.600 -0.150 0.000 1.024 81 E CA -0.400 55.908 56.400 -0.153 0.000 0.903 81 E CB -0.296 29.365 29.700 -0.064 0.000 0.963 81 E HN 0.567 nan 8.360 nan 0.000 0.432 82 H N 1.735 120.791 119.070 -0.024 0.000 2.848 82 H HA 0.259 4.819 4.556 0.006 0.000 0.341 82 H C -1.833 173.484 175.328 -0.019 0.000 1.060 82 H CA -1.611 54.423 56.048 -0.024 0.000 1.444 82 H CB 0.691 30.441 29.762 -0.020 0.000 1.446 82 H HN 0.436 nan 8.280 nan 0.000 0.583 83 P HA 0.221 nan 4.420 nan 0.000 0.282 83 P C -0.076 177.262 177.300 0.064 0.000 1.262 83 P CA -0.467 62.703 63.100 0.118 0.000 0.773 83 P CB 0.809 32.543 31.700 0.057 0.000 0.879 84 R N 3.214 123.751 120.500 0.062 0.000 2.401 84 R HA 0.418 4.762 4.340 0.006 0.000 0.299 84 R C 0.465 176.715 176.300 -0.083 0.000 1.064 84 R CA -0.222 55.848 56.100 -0.051 0.000 1.000 84 R CB 0.115 30.358 30.300 -0.095 0.000 0.973 84 R HN 0.579 nan 8.270 nan 0.000 0.438 85 I N -1.211 119.297 120.570 -0.103 0.000 2.785 85 I HA 0.466 4.640 4.170 0.006 0.000 0.302 85 I C -0.749 175.294 176.117 -0.123 0.000 1.069 85 I CA -1.283 59.979 61.300 -0.062 0.000 1.045 85 I CB 1.578 39.594 38.000 0.027 0.000 1.236 85 I HN 0.223 nan 8.210 nan 0.000 0.429 86 F N 2.261 122.232 119.950 0.035 0.000 2.467 86 F HA 0.268 4.799 4.527 0.006 0.000 0.362 86 F C 1.706 177.540 175.800 0.057 0.000 1.090 86 F CA 0.091 58.125 58.000 0.056 0.000 1.202 86 F CB 1.496 40.515 39.000 0.031 0.000 1.113 86 F HN 0.703 nan 8.300 nan 0.000 0.541 87 T N -1.233 113.455 114.554 0.222 0.000 3.023 87 T HA 0.378 4.732 4.350 0.006 0.000 0.249 87 T C 0.416 175.209 174.700 0.155 0.000 1.050 87 T CA 0.389 62.577 62.100 0.147 0.000 1.088 87 T CB -0.005 68.915 68.868 0.086 0.000 0.946 87 T HN 0.520 nan 8.240 nan 0.000 0.480 88 K N 0.513 121.037 120.400 0.208 0.000 2.525 88 K HA 0.753 5.076 4.320 0.006 0.000 0.254 88 K C -1.479 175.271 176.600 0.250 0.000 0.934 88 K CA -0.785 55.611 56.287 0.182 0.000 0.802 88 K CB 2.135 34.712 32.500 0.128 0.000 1.295 88 K HN 0.196 nan 8.250 nan 0.000 0.433 89 V N 2.612 122.645 119.914 0.199 0.000 2.612 89 V HA 0.541 4.665 4.120 0.006 0.000 0.301 89 V C -1.407 174.818 176.094 0.218 0.000 1.059 89 V CA -0.791 61.623 62.300 0.190 0.000 0.886 89 V CB 1.495 33.345 31.823 0.045 0.000 1.007 89 V HN 1.049 nan 8.190 nan 0.000 0.426 90 H N 4.471 123.606 119.070 0.107 0.000 2.689 90 H HA 0.767 5.326 4.556 0.006 0.000 0.346 90 H C -1.501 173.876 175.328 0.082 0.000 1.037 90 H CA -0.432 55.678 56.048 0.103 0.000 1.234 90 H CB 1.620 31.433 29.762 0.084 0.000 1.572 90 H HN 0.574 nan 8.280 nan 0.000 0.524 91 L N 5.148 126.194 121.223 -0.295 0.000 2.307 91 L HA 0.463 4.807 4.340 0.006 0.000 0.284 91 L C -0.392 176.256 176.870 -0.370 0.000 1.023 91 L CA -0.663 54.001 54.840 -0.295 0.000 0.810 91 L CB 1.531 43.446 42.059 -0.240 0.000 1.231 91 L HN 0.543 nan 8.230 nan 0.000 0.423 92 K N 3.438 123.657 120.400 -0.302 0.000 2.307 92 K HA 0.413 4.736 4.320 0.006 0.000 0.263 92 K C -1.555 174.902 176.600 -0.238 0.000 0.973 92 K CA -0.664 55.538 56.287 -0.142 0.000 0.846 92 K CB 1.511 33.979 32.500 -0.054 0.000 1.100 92 K HN 0.298 nan 8.250 nan 0.000 0.438 93 Y N 3.331 123.621 120.300 -0.016 0.000 2.454 93 Y HA 0.316 4.869 4.550 0.005 0.000 0.345 93 Y C 0.161 175.931 175.900 -0.216 0.000 0.970 93 Y CA -0.593 57.486 58.100 -0.035 0.000 1.204 93 Y CB 0.410 38.988 38.460 0.197 0.000 1.122 93 Y HN 0.319 nan 8.280 nan 0.000 0.514 94 I N 4.903 125.317 120.570 -0.260 0.000 2.362 94 I HA 0.385 4.558 4.170 0.006 0.000 0.289 94 I C -0.961 174.993 176.117 -0.272 0.000 0.994 94 I CA -0.530 60.658 61.300 -0.186 0.000 1.158 94 I CB 0.885 38.828 38.000 -0.096 0.000 1.315 94 I HN 0.326 nan 8.210 nan 0.000 0.451 95 F N 4.841 124.874 119.950 0.138 0.000 2.546 95 F HA 0.542 5.071 4.527 0.004 0.000 0.320 95 F C 0.065 175.990 175.800 0.208 0.000 1.076 95 F CA -0.831 57.279 58.000 0.183 0.000 0.928 95 F CB 1.873 41.039 39.000 0.276 0.000 1.189 95 F HN 0.267 nan 8.300 nan 0.000 0.465 96 K N 2.983 123.550 120.400 0.279 0.000 2.413 96 K HA 0.583 4.907 4.320 0.006 0.000 0.257 96 K C -1.961 174.677 176.600 0.062 0.000 0.946 96 K CA -0.353 56.069 56.287 0.224 0.000 0.823 96 K CB 0.908 33.480 32.500 0.120 0.000 1.109 96 K HN 0.524 nan 8.250 nan 0.000 0.427 97 F N 0.826 120.893 119.950 0.195 0.000 2.480 97 F HA 0.168 4.700 4.527 0.008 0.000 0.329 97 F C 0.162 176.006 175.800 0.074 0.000 1.091 97 F CA -0.388 57.684 58.000 0.119 0.000 0.972 97 F CB 1.899 40.949 39.000 0.083 0.000 1.150 97 F HN 0.353 nan 8.300 nan 0.000 0.467 98 D N 1.964 122.495 120.400 0.219 0.000 2.401 98 D HA 0.427 5.071 4.640 0.006 0.000 0.254 98 D C 0.622 177.007 176.300 0.141 0.000 1.192 98 D CA 0.995 55.081 54.000 0.143 0.000 0.885 98 D CB 0.705 41.565 40.800 0.099 0.000 1.147 98 D HN 1.066 nan 8.370 nan 0.000 0.478 99 G N 1.502 110.357 108.800 0.092 0.000 2.645 99 G HA2 -0.016 3.948 3.960 0.006 0.000 0.246 99 G HA3 -0.016 3.948 3.960 0.006 0.000 0.246 99 G C 0.229 175.144 174.900 0.026 0.000 1.322 99 G CA -0.152 44.977 45.100 0.049 0.000 0.898 99 G HN 1.052 nan 8.290 nan 0.000 0.573 100 E N 1.472 121.651 120.200 -0.036 0.000 2.366 100 E HA 0.550 4.903 4.350 0.006 0.000 0.266 100 E C -1.420 175.053 176.600 -0.210 0.000 1.015 100 E CA -0.507 55.825 56.400 -0.113 0.000 0.906 100 E CB -0.407 29.221 29.700 -0.121 0.000 0.979 100 E HN 0.727 nan 8.360 nan 0.000 0.443 101 P HA 0.180 nan 4.420 nan 0.000 0.271 101 P C -2.313 174.588 177.300 -0.666 0.000 1.218 101 P CA -1.373 61.292 63.100 -0.726 0.000 0.780 101 P CB 0.486 31.672 31.700 -0.857 0.000 0.901 102 P HA 0.131 nan 4.420 nan 0.000 0.237 102 P C 0.295 177.341 177.300 -0.423 0.000 1.788 102 P CA 0.001 62.817 63.100 -0.475 0.000 1.061 102 P CB 0.099 31.558 31.700 -0.403 0.000 1.967 103 K N 0.617 120.792 120.400 -0.375 0.000 2.148 103 K HA -0.114 4.210 4.320 0.006 0.000 0.204 103 K C 1.088 177.599 176.600 -0.148 0.000 1.050 103 K CA 1.159 57.289 56.287 -0.262 0.000 0.942 103 K CB -0.008 32.324 32.500 -0.281 0.000 0.724 103 K HN 0.264 nan 8.250 nan 0.000 0.446 104 D N 1.046 121.358 120.400 -0.147 0.000 2.117 104 D HA -0.112 4.532 4.640 0.006 0.000 0.198 104 D C 1.709 177.943 176.300 -0.110 0.000 0.982 104 D CA 1.202 55.139 54.000 -0.104 0.000 0.828 104 D CB 0.055 40.799 40.800 -0.092 0.000 0.967 104 D HN 0.150 nan 8.370 nan 0.000 0.464 105 K N 0.329 120.645 120.400 -0.139 0.000 2.057 105 K HA -0.048 4.275 4.320 0.006 0.000 0.206 105 K C 2.190 178.699 176.600 -0.152 0.000 1.050 105 K CA 0.477 56.685 56.287 -0.131 0.000 0.935 105 K CB -0.031 32.390 32.500 -0.131 0.000 0.715 105 K HN -0.034 nan 8.250 nan 0.000 0.439 106 V N 1.545 121.332 119.914 -0.211 0.000 2.295 106 V HA -0.257 3.866 4.120 0.006 0.000 0.246 106 V C 2.323 178.302 176.094 -0.192 0.000 1.049 106 V CA 2.111 64.243 62.300 -0.281 0.000 1.024 106 V CB -0.412 31.146 31.823 -0.440 0.000 0.648 106 V HN 0.382 nan 8.190 nan 0.000 0.447 107 E N 0.851 120.982 120.200 -0.116 0.000 2.058 107 E HA -0.292 4.062 4.350 0.006 0.000 0.194 107 E C 2.085 178.637 176.600 -0.080 0.000 0.997 107 E CA 1.928 58.290 56.400 -0.064 0.000 0.801 107 E CB -0.284 29.398 29.700 -0.029 0.000 0.746 107 E HN 0.430 nan 8.360 nan 0.000 0.450 108 K N 0.274 120.620 120.400 -0.090 0.000 2.057 108 K HA 0.038 4.362 4.320 0.006 0.000 0.206 108 K C 1.860 178.387 176.600 -0.121 0.000 1.050 108 K CA 1.491 57.722 56.287 -0.092 0.000 0.935 108 K CB -0.748 31.704 32.500 -0.081 0.000 0.715 108 K HN 0.204 nan 8.250 nan 0.000 0.439 109 A N 0.132 122.877 122.820 -0.125 0.000 1.883 109 A HA -0.121 4.202 4.320 0.006 0.000 0.217 109 A C 2.332 179.810 177.584 -0.176 0.000 1.186 109 A CA 2.004 53.966 52.037 -0.125 0.000 0.624 109 A CB -0.901 18.037 19.000 -0.104 0.000 0.822 109 A HN 0.113 nan 8.150 nan 0.000 0.444 110 V N 0.240 120.018 119.914 -0.227 0.000 2.343 110 V HA -0.318 3.806 4.120 0.006 0.000 0.247 110 V C 2.746 178.625 176.094 -0.360 0.000 1.051 110 V CA 2.310 64.366 62.300 -0.406 0.000 1.036 110 V CB -0.866 30.663 31.823 -0.490 0.000 0.654 110 V HN 0.792 nan 8.190 nan 0.000 0.451 111 Q N -0.212 119.474 119.800 -0.190 0.000 2.061 111 Q HA -0.216 4.127 4.340 0.006 0.000 0.204 111 Q C 2.323 178.196 176.000 -0.210 0.000 0.984 111 Q CA 1.935 57.667 55.803 -0.118 0.000 0.846 111 Q CB -0.189 28.517 28.738 -0.055 0.000 0.902 111 Q HN 0.603 nan 8.270 nan 0.000 0.421 112 L N 0.223 121.284 121.223 -0.270 0.000 2.013 112 L HA -0.219 4.125 4.340 0.006 0.000 0.212 112 L C 2.788 179.285 176.870 -0.621 0.000 1.073 112 L CA 1.512 56.072 54.840 -0.468 0.000 0.753 112 L CB -0.611 41.158 42.059 -0.484 0.000 0.890 112 L HN 0.303 nan 8.230 nan 0.000 0.432 113 S N -1.190 114.282 115.700 -0.380 0.000 2.355 113 S HA -0.187 4.287 4.470 0.006 0.000 0.222 113 S C 1.986 176.501 174.600 -0.142 0.000 1.031 113 S CA 1.145 59.254 58.200 -0.152 0.000 0.993 113 S CB 0.008 63.188 63.200 -0.033 0.000 0.859 113 S HN 0.374 nan 8.310 nan 0.000 0.453 114 Q N -0.053 119.583 119.800 -0.273 0.000 2.137 114 Q HA 0.056 4.400 4.340 0.006 0.000 0.198 114 Q C 1.828 177.755 176.000 -0.121 0.000 0.960 114 Q CA 1.009 56.641 55.803 -0.285 0.000 0.847 114 Q CB -0.116 28.170 28.738 -0.753 0.000 0.915 114 Q HN 0.569 nan 8.270 nan 0.000 0.448 115 E N -0.582 119.549 120.200 -0.116 0.000 2.372 115 E HA -0.015 4.339 4.350 0.006 0.000 0.201 115 E C 1.675 178.236 176.600 -0.064 0.000 0.938 115 E CA 0.329 56.702 56.400 -0.044 0.000 0.944 115 E CB 0.242 29.936 29.700 -0.011 0.000 0.937 115 E HN -0.014 nan 8.360 nan 0.000 0.495 116 K N -0.136 120.171 120.400 -0.155 0.000 2.108 116 K HA 0.023 4.347 4.320 0.006 0.000 0.204 116 K C 2.019 178.637 176.600 0.030 0.000 1.036 116 K CA 0.530 56.741 56.287 -0.127 0.000 0.965 116 K CB -0.447 31.877 32.500 -0.293 0.000 0.804 116 K HN 0.075 nan 8.250 nan 0.000 0.454 117 Y N -0.079 120.210 120.300 -0.018 0.000 2.337 117 Y HA 0.204 4.757 4.550 0.005 0.000 0.293 117 Y C 1.609 177.499 175.900 -0.017 0.000 1.123 117 Y CA -0.463 57.628 58.100 -0.016 0.000 1.201 117 Y CB -1.123 37.328 38.460 -0.016 0.000 1.011 117 Y HN 0.315 nan 8.280 nan 0.000 0.545 118 C N 1.004 120.369 119.300 0.107 0.000 4.350 118 C HA -0.226 4.237 4.460 0.006 0.000 0.302 118 C C 2.112 177.135 174.990 0.055 0.000 1.390 118 C CA 0.344 59.393 59.018 0.051 0.000 2.016 118 C CB -2.830 24.937 27.740 0.044 0.000 1.271 118 C HN 0.529 nan 8.230 nan 0.000 0.760 119 S N -0.554 115.193 115.700 0.078 0.000 2.400 119 S HA -0.115 4.358 4.470 0.006 0.000 0.232 119 S C 1.747 176.354 174.600 0.013 0.000 1.025 119 S CA 1.817 60.053 58.200 0.060 0.000 0.993 119 S CB 0.103 63.358 63.200 0.092 0.000 0.808 119 S HN 0.717 nan 8.310 nan 0.000 0.478 120 V N 1.287 121.200 119.914 -0.001 0.000 2.521 120 V HA -0.016 4.108 4.120 0.006 0.000 0.239 120 V C 2.409 178.481 176.094 -0.036 0.000 1.053 120 V CA 1.458 63.737 62.300 -0.035 0.000 1.073 120 V CB -0.600 31.196 31.823 -0.046 0.000 0.746 120 V HN 0.601 nan 8.190 nan 0.000 0.476 121 S N 1.437 117.130 115.700 -0.012 0.000 2.447 121 S HA -0.018 4.456 4.470 0.006 0.000 0.233 121 S C 1.883 176.482 174.600 -0.001 0.000 1.006 121 S CA 1.114 59.313 58.200 -0.002 0.000 0.957 121 S CB -0.332 62.883 63.200 0.025 0.000 0.773 121 S HN 0.522 nan 8.310 nan 0.000 0.507 122 A N 0.842 123.664 122.820 0.003 0.000 2.169 122 A HA 0.412 4.735 4.320 0.006 0.000 0.212 122 A C 1.948 179.528 177.584 -0.007 0.000 1.153 122 A CA 0.513 52.553 52.037 0.005 0.000 0.756 122 A CB -0.409 18.601 19.000 0.016 0.000 0.813 122 A HN 0.600 nan 8.150 nan 0.000 0.471 123 I N -1.717 118.840 120.570 -0.022 0.000 3.565 123 I HA 0.160 4.334 4.170 0.006 0.000 0.287 123 I C 0.126 176.213 176.117 -0.049 0.000 1.193 123 I CA -0.034 61.246 61.300 -0.033 0.000 1.402 123 I CB 0.268 38.242 38.000 -0.043 0.000 1.284 123 I HN 0.226 nan 8.210 nan 0.000 0.454 124 L N 2.830 124.007 121.223 -0.077 0.000 2.260 124 L HA 0.277 4.621 4.340 0.006 0.000 0.289 124 L C 0.168 176.994 176.870 -0.073 0.000 1.057 124 L CA -0.036 54.728 54.840 -0.126 0.000 0.811 124 L CB 0.251 42.168 42.059 -0.236 0.000 1.184 124 L HN -0.036 nan 8.230 nan 0.000 0.429 125 K N 4.302 124.688 120.400 -0.022 0.000 2.368 125 K HA 0.314 4.637 4.320 0.006 0.000 0.282 125 K C -0.956 175.686 176.600 0.070 0.000 1.035 125 K CA -0.063 56.244 56.287 0.032 0.000 0.973 125 K CB 0.544 33.083 32.500 0.064 0.000 0.957 125 K HN 0.714 nan 8.250 nan 0.000 0.474 126 C N 2.086 121.430 119.300 0.073 0.000 2.891 126 C HA 0.195 4.658 4.460 0.006 0.000 0.342 126 C C 1.272 176.320 174.990 0.096 0.000 1.126 126 C CA -0.585 58.501 59.018 0.113 0.000 1.322 126 C CB 1.502 29.284 27.740 0.071 0.000 1.763 126 C HN 0.926 nan 8.230 nan 0.000 0.491 127 S N 1.795 117.561 115.700 0.110 0.000 2.603 127 S HA 0.053 4.527 4.470 0.006 0.000 0.229 127 S C 0.594 175.237 174.600 0.070 0.000 0.972 127 S CA 0.849 59.097 58.200 0.080 0.000 0.935 127 S CB -0.291 62.954 63.200 0.075 0.000 0.769 127 S HN 1.043 nan 8.310 nan 0.000 0.536 128 S N 0.330 116.077 115.700 0.079 0.000 2.588 128 S HA 0.552 5.026 4.470 0.006 0.000 0.275 128 S C -0.931 173.713 174.600 0.073 0.000 1.130 128 S CA -1.108 57.134 58.200 0.069 0.000 0.855 128 S CB 1.693 64.935 63.200 0.070 0.000 1.116 128 S HN 0.146 nan 8.310 nan 0.000 0.472 129 K N 1.456 121.896 120.400 0.067 0.000 2.451 129 K HA 0.273 4.597 4.320 0.006 0.000 0.280 129 K C -0.409 176.251 176.600 0.099 0.000 1.020 129 K CA -0.427 55.905 56.287 0.075 0.000 1.008 129 K CB 0.174 32.715 32.500 0.069 0.000 0.917 129 K HN 0.537 nan 8.250 nan 0.000 0.478 130 V N 4.594 124.572 119.914 0.106 0.000 2.694 130 V HA -0.028 4.095 4.120 0.006 0.000 0.306 130 V C 0.658 176.882 176.094 0.216 0.000 1.054 130 V CA 0.411 62.795 62.300 0.140 0.000 1.161 130 V CB 0.630 32.517 31.823 0.107 0.000 0.916 130 V HN 1.043 nan 8.190 nan 0.000 0.490 131 T N 2.853 117.561 114.554 0.257 0.000 2.940 131 T HA 0.875 5.228 4.350 0.006 0.000 0.288 131 T C -0.881 174.015 174.700 0.327 0.000 1.045 131 T CA -0.671 61.596 62.100 0.279 0.000 1.018 131 T CB 2.114 71.165 68.868 0.306 0.000 1.151 131 T HN 0.808 nan 8.240 nan 0.000 0.529 132 Y N -1.912 118.437 120.300 0.082 0.000 2.677 132 Y HA 0.745 5.299 4.550 0.006 0.000 0.334 132 Y C -1.142 174.784 175.900 0.043 0.000 1.196 132 Y CA -1.286 56.756 58.100 -0.096 0.000 1.059 132 Y CB 0.938 39.483 38.460 0.143 0.000 1.315 132 Y HN 1.056 nan 8.280 nan 0.000 0.455 133 E N 1.415 121.726 120.200 0.185 0.000 2.449 133 E HA 0.743 5.096 4.350 0.006 0.000 0.278 133 E C -1.890 174.893 176.600 0.305 0.000 0.992 133 E CA -1.129 55.394 56.400 0.206 0.000 0.807 133 E CB 3.104 32.928 29.700 0.206 0.000 1.350 133 E HN 0.647 nan 8.360 nan 0.000 0.462 134 I N 1.238 121.941 120.570 0.223 0.000 2.412 134 I HA 0.413 4.587 4.170 0.006 0.000 0.296 134 I C -0.880 175.284 176.117 0.078 0.000 0.987 134 I CA -1.144 60.273 61.300 0.195 0.000 1.180 134 I CB 1.938 40.009 38.000 0.119 0.000 1.340 134 I HN 0.303 nan 8.210 nan 0.000 0.455 135 V N 6.161 126.090 119.914 0.025 0.000 2.656 135 V HA 0.407 4.531 4.120 0.006 0.000 0.307 135 V C -1.176 174.868 176.094 -0.083 0.000 1.051 135 V CA -0.789 61.524 62.300 0.021 0.000 0.893 135 V CB 1.789 33.657 31.823 0.075 0.000 0.999 135 V HN 0.400 nan 8.190 nan 0.000 0.426 136 Y N 2.079 122.531 120.300 0.253 0.000 2.352 136 Y HA 0.592 5.144 4.550 0.005 0.000 0.339 136 Y C 0.532 176.544 175.900 0.187 0.000 0.992 136 Y CA -0.565 57.694 58.100 0.265 0.000 1.100 136 Y CB 1.551 40.136 38.460 0.210 0.000 1.192 136 Y HN 0.630 nan 8.280 nan 0.000 0.458 137 E N 0.000 120.391 120.200 0.319 0.000 2.725 137 E HA 0.000 4.354 4.350 0.006 0.000 0.291 137 E CA 0.000 56.523 56.400 0.205 0.000 0.976 137 E CB 0.000 29.785 29.700 0.142 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440