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 3a3p_1_B DATA FIRST_RESID 5 DATA SEQUENCE TIRVIVSVDK AKFNPHEVLG IGGHIVYQFK LIPAVVVDVP ANAVGKLKKM DATA SEQUENCE PGVEKVEFDH QAVLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.717 174.700 0.028 0.000 1.109 5 T CA 0.000 62.117 62.100 0.028 0.000 1.349 5 T CB 0.000 68.891 68.868 0.038 0.000 0.612 6 I N 1.318 121.902 120.570 0.024 0.000 2.785 6 I HA 0.840 5.010 4.170 0.000 0.000 0.302 6 I C -0.421 175.702 176.117 0.011 0.000 1.069 6 I CA -1.364 59.961 61.300 0.042 0.000 1.045 6 I CB 2.091 40.153 38.000 0.103 0.000 1.236 6 I HN 0.655 nan 8.210 nan 0.000 0.429 7 R N 3.452 123.965 120.500 0.022 0.000 2.346 7 R HA 0.823 5.164 4.340 0.000 0.000 0.311 7 R C -1.749 174.548 176.300 -0.005 0.000 0.983 7 R CA -0.505 55.592 56.100 -0.004 0.000 0.880 7 R CB 1.624 31.927 30.300 0.005 0.000 1.100 7 R HN 0.708 nan 8.270 nan 0.000 0.453 8 V N 5.640 125.526 119.914 -0.048 0.000 3.007 8 V HA 0.499 4.619 4.120 0.000 0.000 0.311 8 V C -1.227 174.826 176.094 -0.069 0.000 1.120 8 V CA -0.907 61.329 62.300 -0.107 0.000 0.980 8 V CB 2.426 34.134 31.823 -0.190 0.000 1.033 8 V HN 0.646 nan 8.190 nan 0.000 0.429 9 I N 3.868 124.388 120.570 -0.083 0.000 2.389 9 I HA 0.517 4.687 4.170 0.000 0.000 0.288 9 I C -0.362 175.706 176.117 -0.081 0.000 0.999 9 I CA -0.414 60.870 61.300 -0.026 0.000 1.129 9 I CB 1.825 39.840 38.000 0.025 0.000 1.288 9 I HN 0.208 nan 8.210 nan 0.000 0.444 10 V N 4.584 124.448 119.914 -0.083 0.000 2.370 10 V HA 0.433 4.553 4.120 0.000 0.000 0.283 10 V C 0.195 176.173 176.094 -0.194 0.000 1.023 10 V CA -0.582 61.627 62.300 -0.152 0.000 0.857 10 V CB 1.302 33.014 31.823 -0.185 0.000 0.985 10 V HN 0.748 nan 8.190 nan 0.000 0.443 11 S N 4.082 119.675 115.700 -0.179 0.000 2.489 11 S HA 0.590 5.060 4.470 0.000 0.000 0.277 11 S C -0.043 174.421 174.600 -0.226 0.000 1.230 11 S CA -0.508 57.582 58.200 -0.183 0.000 1.053 11 S CB 1.321 64.440 63.200 -0.134 0.000 0.955 11 S HN 0.833 nan 8.310 nan 0.000 0.488 12 V N 0.544 120.294 119.914 -0.273 0.000 2.864 12 V HA 0.673 4.794 4.120 0.000 0.000 0.314 12 V C -0.742 175.275 176.094 -0.128 0.000 1.073 12 V CA -1.236 60.878 62.300 -0.311 0.000 0.956 12 V CB 1.993 33.366 31.823 -0.750 0.000 1.023 12 V HN 0.650 nan 8.190 nan 0.000 0.435 13 D N 1.792 122.168 120.400 -0.039 0.000 2.380 13 D HA 0.328 4.968 4.640 0.000 0.000 0.230 13 D C 0.719 177.069 176.300 0.083 0.000 1.154 13 D CA -0.244 53.767 54.000 0.018 0.000 0.859 13 D CB 1.794 42.612 40.800 0.030 0.000 1.045 13 D HN 0.614 nan 8.370 nan 0.000 0.495 14 K N 2.460 122.902 120.400 0.070 0.000 2.360 14 K HA -0.022 4.298 4.320 0.000 0.000 0.201 14 K C 1.654 178.318 176.600 0.106 0.000 1.046 14 K CA 1.068 57.423 56.287 0.113 0.000 0.945 14 K CB 0.096 32.642 32.500 0.076 0.000 0.750 14 K HN 0.506 nan 8.250 nan 0.000 0.464 15 A N 0.466 123.332 122.820 0.076 0.000 2.067 15 A HA -0.052 4.269 4.320 0.000 0.000 0.217 15 A C 1.233 178.855 177.584 0.063 0.000 1.156 15 A CA 1.096 53.168 52.037 0.057 0.000 0.683 15 A CB 0.118 19.142 19.000 0.039 0.000 0.808 15 A HN 0.145 nan 8.150 nan 0.000 0.455 16 K N -2.228 118.228 120.400 0.093 0.000 2.477 16 K HA 0.256 4.577 4.320 0.000 0.000 0.208 16 K C -0.869 175.815 176.600 0.139 0.000 1.117 16 K CA -0.260 56.080 56.287 0.089 0.000 1.039 16 K CB 0.630 33.172 32.500 0.069 0.000 0.937 16 K HN 0.374 nan 8.250 nan 0.000 0.570 17 F N 1.777 121.734 119.950 0.012 0.000 2.508 17 F HA 0.464 4.992 4.527 0.001 0.000 0.325 17 F C -0.829 174.986 175.800 0.025 0.000 1.090 17 F CA -0.874 57.135 58.000 0.015 0.000 0.945 17 F CB 1.294 40.300 39.000 0.010 0.000 1.156 17 F HN -0.200 nan 8.300 nan 0.000 0.463 18 N N 6.850 125.055 118.700 -0.824 0.000 2.352 18 N HA 0.338 5.078 4.740 0.000 0.000 0.291 18 N C -2.332 172.643 175.510 -0.891 0.000 1.040 18 N CA -2.146 50.576 53.050 -0.547 0.000 0.864 18 N CB 2.859 41.220 38.487 -0.210 0.000 1.440 18 N HN 0.267 nan 8.380 nan 0.000 0.483 19 P HA -0.149 nan 4.420 nan 0.000 0.218 19 P C 0.773 177.900 177.300 -0.290 0.000 1.146 19 P CA 1.352 64.293 63.100 -0.265 0.000 0.813 19 P CB 0.076 31.717 31.700 -0.097 0.000 0.778 20 H N -0.254 118.703 119.070 -0.189 0.000 2.545 20 H HA 0.011 4.567 4.556 0.001 0.000 0.282 20 H C 1.812 177.059 175.328 -0.134 0.000 1.020 20 H CA 0.679 56.656 56.048 -0.120 0.000 1.243 20 H CB -0.097 29.608 29.762 -0.095 0.000 1.377 20 H HN 0.364 nan 8.280 nan 0.000 0.581 21 E N 0.640 120.755 120.200 -0.142 0.000 2.077 21 E HA -0.131 4.220 4.350 0.000 0.000 0.193 21 E C 2.456 179.020 176.600 -0.059 0.000 0.989 21 E CA 1.449 57.765 56.400 -0.140 0.000 0.800 21 E CB 0.104 29.634 29.700 -0.283 0.000 0.746 21 E HN 0.346 nan 8.360 nan 0.000 0.452 22 V N -0.158 119.729 119.914 -0.043 0.000 2.626 22 V HA -0.177 3.943 4.120 0.000 0.000 0.252 22 V C 2.180 178.287 176.094 0.021 0.000 1.067 22 V CA 1.329 63.641 62.300 0.018 0.000 1.081 22 V CB -0.590 31.267 31.823 0.057 0.000 0.686 22 V HN 0.224 nan 8.190 nan 0.000 0.468 23 L N 1.686 122.923 121.223 0.024 0.000 2.079 23 L HA -0.011 4.329 4.340 0.000 0.000 0.210 23 L C 2.542 179.429 176.870 0.028 0.000 1.081 23 L CA 2.119 56.983 54.840 0.039 0.000 0.752 23 L CB -1.041 41.045 42.059 0.045 0.000 0.896 23 L HN 0.427 nan 8.230 nan 0.000 0.433 24 G N 0.781 109.591 108.800 0.016 0.000 2.475 24 G HA2 -0.302 3.658 3.960 0.000 0.000 0.220 24 G HA3 -0.302 3.658 3.960 0.000 0.000 0.220 24 G C 1.282 176.191 174.900 0.014 0.000 1.125 24 G CA 1.218 46.325 45.100 0.011 0.000 0.755 24 G HN 0.713 nan 8.290 nan 0.000 0.565 25 I N -3.459 117.120 120.570 0.016 0.000 3.914 25 I HA 0.608 4.778 4.170 0.000 0.000 0.333 25 I C 1.267 177.395 176.117 0.019 0.000 1.449 25 I CA 0.193 61.502 61.300 0.016 0.000 1.135 25 I CB 0.267 38.276 38.000 0.014 0.000 1.073 25 I HN 0.130 nan 8.210 nan 0.000 0.401 26 G N 0.617 109.433 108.800 0.027 0.000 2.136 26 G HA2 -0.173 3.788 3.960 0.000 0.000 0.242 26 G HA3 -0.173 3.788 3.960 0.000 0.000 0.242 26 G C 0.389 175.316 174.900 0.046 0.000 0.989 26 G CA -0.157 44.966 45.100 0.038 0.000 0.682 26 G HN 0.909 nan 8.290 nan 0.000 0.522 27 G N -0.645 108.172 108.800 0.029 0.000 2.601 27 G HA2 0.819 4.779 3.960 0.000 0.000 0.317 27 G HA3 0.819 4.779 3.960 0.000 0.000 0.317 27 G C -0.437 174.486 174.900 0.038 0.000 1.246 27 G CA -0.144 44.943 45.100 -0.022 0.000 1.012 27 G HN 1.174 nan 8.290 nan 0.000 0.494 28 H N -1.371 117.709 119.070 0.015 0.000 3.012 28 H HA 0.396 4.953 4.556 0.000 0.000 0.367 28 H C -1.126 174.209 175.328 0.012 0.000 1.211 28 H CA -1.086 54.967 56.048 0.007 0.000 1.139 28 H CB 1.405 31.168 29.762 0.001 0.000 1.838 28 H HN 0.222 nan 8.280 nan 0.000 0.550 29 I N 3.057 123.709 120.570 0.135 0.000 2.471 29 I HA -0.055 4.115 4.170 0.000 0.000 0.286 29 I C 1.360 177.551 176.117 0.123 0.000 1.079 29 I CA -0.110 61.239 61.300 0.081 0.000 1.398 29 I CB 1.251 39.267 38.000 0.026 0.000 1.403 29 I HN 0.514 nan 8.210 nan 0.000 0.530 30 V N 7.228 127.200 119.914 0.096 0.000 2.436 30 V HA 0.007 4.128 4.120 0.000 0.000 0.240 30 V C -0.132 176.033 176.094 0.119 0.000 1.040 30 V CA 0.667 63.035 62.300 0.114 0.000 1.052 30 V CB -0.182 31.694 31.823 0.087 0.000 0.707 30 V HN 0.717 nan 8.190 nan 0.000 0.469 31 Y N 0.396 120.646 120.300 -0.083 0.000 2.399 31 Y HA 0.472 5.022 4.550 -0.000 0.000 0.327 31 Y C -0.731 175.058 175.900 -0.185 0.000 1.111 31 Y CA -0.950 57.046 58.100 -0.174 0.000 1.047 31 Y CB 1.383 39.659 38.460 -0.306 0.000 1.259 31 Y HN 0.165 nan 8.280 nan 0.000 0.434 32 Q N 5.815 125.266 119.800 -0.581 0.000 2.303 32 Q HA 0.329 4.670 4.340 0.000 0.000 0.257 32 Q C -1.269 174.411 176.000 -0.532 0.000 0.941 32 Q CA -0.705 54.888 55.803 -0.350 0.000 0.931 32 Q CB 1.446 30.067 28.738 -0.195 0.000 1.215 32 Q HN 0.554 nan 8.270 nan 0.000 0.437 33 F N 1.818 121.715 119.950 -0.088 0.000 2.484 33 F HA 0.057 4.584 4.527 0.001 0.000 0.360 33 F C 1.503 177.291 175.800 -0.020 0.000 1.101 33 F CA 0.211 58.250 58.000 0.065 0.000 1.251 33 F CB 0.634 39.715 39.000 0.136 0.000 1.132 33 F HN 0.445 nan 8.300 nan 0.000 0.570 34 K N 2.277 122.781 120.400 0.173 0.000 2.167 34 K HA 0.017 4.338 4.320 0.000 0.000 0.203 34 K C 1.467 178.141 176.600 0.123 0.000 1.052 34 K CA 1.075 57.424 56.287 0.103 0.000 0.956 34 K CB 0.051 32.600 32.500 0.081 0.000 0.735 34 K HN 0.618 nan 8.250 nan 0.000 0.451 35 L N 0.716 122.045 121.223 0.176 0.000 2.556 35 L HA 0.273 4.614 4.340 0.000 0.000 0.226 35 L C 0.754 177.657 176.870 0.056 0.000 1.089 35 L CA -0.139 54.765 54.840 0.107 0.000 0.864 35 L CB 0.296 42.422 42.059 0.112 0.000 1.067 35 L HN 0.126 nan 8.230 nan 0.000 0.477 36 I N -4.076 116.524 120.570 0.050 0.000 2.828 36 I HA 0.448 4.619 4.170 0.000 0.000 0.302 36 I C -2.594 173.506 176.117 -0.029 0.000 1.101 36 I CA -2.367 58.900 61.300 -0.055 0.000 1.031 36 I CB 2.123 39.999 38.000 -0.206 0.000 1.231 36 I HN -0.231 nan 8.210 nan 0.000 0.427 37 P HA 0.374 nan 4.420 nan 0.000 0.244 37 P C -0.724 176.517 177.300 -0.098 0.000 1.769 37 P CA 0.226 63.296 63.100 -0.049 0.000 1.102 37 P CB 0.063 31.732 31.700 -0.053 0.000 1.937 38 A N 1.773 124.573 122.820 -0.033 0.000 2.606 38 A HA 0.724 5.044 4.320 0.000 0.000 0.293 38 A C -1.611 176.114 177.584 0.235 0.000 1.082 38 A CA -0.751 51.272 52.037 -0.023 0.000 0.685 38 A CB 2.173 21.056 19.000 -0.194 0.000 1.284 38 A HN 0.245 nan 8.150 nan 0.000 0.408 39 V N 1.088 121.094 119.914 0.152 0.000 2.888 39 V HA 0.627 4.747 4.120 0.000 0.000 0.309 39 V C -1.232 174.967 176.094 0.175 0.000 1.114 39 V CA -0.478 61.931 62.300 0.181 0.000 0.940 39 V CB 2.088 33.954 31.823 0.072 0.000 1.021 39 V HN 0.995 nan 8.190 nan 0.000 0.426 40 V N 6.771 126.793 119.914 0.181 0.000 2.465 40 V HA 0.657 4.778 4.120 0.000 0.000 0.279 40 V C -0.063 176.065 176.094 0.057 0.000 1.045 40 V CA 0.001 62.374 62.300 0.123 0.000 0.938 40 V CB 1.429 33.316 31.823 0.107 0.000 0.986 40 V HN 0.984 nan 8.190 nan 0.000 0.467 41 V N 0.994 120.913 119.914 0.008 0.000 2.841 41 V HA 0.706 4.826 4.120 0.000 0.000 0.310 41 V C -1.157 174.864 176.094 -0.122 0.000 1.090 41 V CA -0.846 61.425 62.300 -0.048 0.000 0.930 41 V CB 2.396 34.204 31.823 -0.024 0.000 1.014 41 V HN 0.658 nan 8.190 nan 0.000 0.425 42 D N 3.135 123.363 120.400 -0.288 0.000 2.280 42 D HA 0.644 5.284 4.640 0.000 0.000 0.236 42 D C 0.000 176.112 176.300 -0.314 0.000 1.082 42 D CA 0.122 53.925 54.000 -0.329 0.000 0.834 42 D CB 1.895 42.416 40.800 -0.465 0.000 1.100 42 D HN 0.945 nan 8.370 nan 0.000 0.486 43 V N 0.236 120.062 119.914 -0.146 0.000 2.960 43 V HA 0.698 4.819 4.120 0.000 0.000 0.315 43 V C -2.753 173.322 176.094 -0.032 0.000 1.087 43 V CA -2.747 59.504 62.300 -0.082 0.000 0.982 43 V CB 1.874 33.664 31.823 -0.055 0.000 1.039 43 V HN 0.194 nan 8.190 nan 0.000 0.437 44 P HA 0.215 nan 4.420 nan 0.000 0.265 44 P C 0.804 178.119 177.300 0.025 0.000 1.193 44 P CA 0.553 63.662 63.100 0.016 0.000 0.765 44 P CB 0.947 32.659 31.700 0.021 0.000 0.823 45 A N 4.221 127.064 122.820 0.038 0.000 1.948 45 A HA -0.251 4.069 4.320 0.000 0.000 0.220 45 A C 1.641 179.263 177.584 0.063 0.000 1.177 45 A CA 2.184 54.257 52.037 0.061 0.000 0.636 45 A CB -1.464 17.569 19.000 0.055 0.000 0.815 45 A HN 0.804 nan 8.150 nan 0.000 0.449 46 N N -1.079 117.647 118.700 0.043 0.000 2.461 46 N HA 0.290 5.030 4.740 0.000 0.000 0.188 46 N C 0.982 176.511 175.510 0.032 0.000 1.134 46 N CA 0.636 53.709 53.050 0.039 0.000 0.878 46 N CB 0.051 38.556 38.487 0.030 0.000 0.972 46 N HN 0.349 nan 8.380 nan 0.000 0.456 47 A N 0.182 123.018 122.820 0.026 0.000 2.430 47 A HA 0.289 4.609 4.320 0.000 0.000 0.243 47 A C 1.836 179.422 177.584 0.004 0.000 1.254 47 A CA -0.340 51.706 52.037 0.015 0.000 0.914 47 A CB 0.066 19.073 19.000 0.010 0.000 0.998 47 A HN 0.144 nan 8.150 nan 0.000 0.515 48 V N 0.199 120.117 119.914 0.006 0.000 2.287 48 V HA -0.242 3.878 4.120 0.000 0.000 0.248 48 V C 2.847 178.924 176.094 -0.028 0.000 1.053 48 V CA 2.396 64.677 62.300 -0.033 0.000 1.027 48 V CB -1.152 30.652 31.823 -0.032 0.000 0.646 48 V HN 0.577 nan 8.190 nan 0.000 0.447 49 G N -0.797 108.004 108.800 0.003 0.000 2.440 49 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 49 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 49 G C 1.676 176.577 174.900 0.002 0.000 1.154 49 G CA 1.158 46.261 45.100 0.006 0.000 0.767 49 G HN 0.469 nan 8.290 nan 0.000 0.552 50 K N -0.382 120.021 120.400 0.005 0.000 2.057 50 K HA 0.132 4.452 4.320 0.000 0.000 0.207 50 K C 2.407 179.012 176.600 0.008 0.000 1.049 50 K CA 0.663 56.955 56.287 0.008 0.000 0.931 50 K CB -0.318 32.188 32.500 0.010 0.000 0.714 50 K HN 0.256 nan 8.250 nan 0.000 0.440 51 L N 1.087 122.310 121.223 0.000 0.000 2.042 51 L HA -0.248 4.092 4.340 0.000 0.000 0.210 51 L C 1.689 178.562 176.870 0.005 0.000 1.076 51 L CA 1.723 56.566 54.840 0.005 0.000 0.749 51 L CB -0.195 41.852 42.059 -0.020 0.000 0.893 51 L HN 0.202 nan 8.230 nan 0.000 0.432 52 K N -0.605 119.786 120.400 -0.015 0.000 2.360 52 K HA -0.150 4.170 4.320 0.000 0.000 0.201 52 K C 1.561 178.164 176.600 0.005 0.000 1.046 52 K CA 0.717 56.994 56.287 -0.015 0.000 0.945 52 K CB 0.106 32.592 32.500 -0.024 0.000 0.750 52 K HN 0.069 nan 8.250 nan 0.000 0.464 53 K N -0.125 120.282 120.400 0.012 0.000 2.374 53 K HA 0.165 4.486 4.320 0.000 0.000 0.196 53 K C 0.282 176.899 176.600 0.029 0.000 1.023 53 K CA 0.022 56.320 56.287 0.018 0.000 1.103 53 K CB 0.179 32.687 32.500 0.014 0.000 0.848 53 K HN 0.045 nan 8.250 nan 0.000 0.528 54 M N 2.138 121.764 119.600 0.043 0.000 2.243 54 M HA 0.139 4.619 4.480 0.000 0.000 0.341 54 M C -2.233 174.117 176.300 0.084 0.000 1.130 54 M CA -2.674 52.661 55.300 0.060 0.000 1.162 54 M CB 0.417 33.065 32.600 0.081 0.000 1.497 54 M HN -0.178 nan 8.290 nan 0.000 0.456 55 P HA 0.137 nan 4.420 nan 0.000 0.265 55 P C 0.576 177.981 177.300 0.175 0.000 1.193 55 P CA 0.763 63.911 63.100 0.080 0.000 0.765 55 P CB 0.275 31.995 31.700 0.034 0.000 0.823 56 G N 1.530 110.421 108.800 0.152 0.000 2.184 56 G HA2 -0.244 3.717 3.960 0.000 0.000 0.264 56 G HA3 -0.244 3.717 3.960 0.000 0.000 0.264 56 G C 0.088 175.074 174.900 0.142 0.000 0.975 56 G CA 0.024 45.241 45.100 0.194 0.000 0.642 56 G HN 0.549 nan 8.290 nan 0.000 0.536 57 V N 1.168 121.161 119.914 0.131 0.000 2.415 57 V HA 0.247 4.368 4.120 0.000 0.000 0.267 57 V C 1.330 177.414 176.094 -0.017 0.000 1.042 57 V CA 0.977 63.291 62.300 0.024 0.000 1.000 57 V CB 1.211 33.067 31.823 0.056 0.000 1.015 57 V HN 0.509 nan 8.190 nan 0.000 0.478 58 E N 3.326 123.489 120.200 -0.061 0.000 2.201 58 E HA 0.154 4.504 4.350 0.000 0.000 0.193 58 E C 0.628 177.196 176.600 -0.054 0.000 0.957 58 E CA 0.309 56.679 56.400 -0.050 0.000 0.858 58 E CB 0.664 30.329 29.700 -0.058 0.000 0.816 58 E HN 0.558 nan 8.360 nan 0.000 0.475 59 K N 0.546 120.899 120.400 -0.077 0.000 2.543 59 K HA 0.338 4.659 4.320 0.000 0.000 0.255 59 K C -1.816 174.722 176.600 -0.104 0.000 0.934 59 K CA -0.414 55.827 56.287 -0.076 0.000 0.810 59 K CB 2.435 34.894 32.500 -0.068 0.000 1.315 59 K HN -0.193 nan 8.250 nan 0.000 0.433 60 V N 3.511 123.355 119.914 -0.117 0.000 2.448 60 V HA 0.403 4.523 4.120 0.000 0.000 0.295 60 V C -0.848 175.116 176.094 -0.216 0.000 1.025 60 V CA -0.654 61.540 62.300 -0.177 0.000 0.859 60 V CB 1.602 33.299 31.823 -0.210 0.000 0.988 60 V HN 0.756 nan 8.190 nan 0.000 0.431 61 E N 3.930 123.999 120.200 -0.219 0.000 2.210 61 E HA 0.500 4.850 4.350 0.000 0.000 0.266 61 E C -1.145 175.287 176.600 -0.281 0.000 0.883 61 E CA -0.651 55.646 56.400 -0.172 0.000 0.761 61 E CB 2.365 32.035 29.700 -0.050 0.000 1.156 61 E HN 0.458 nan 8.360 nan 0.000 0.412 62 F N 1.071 120.909 119.950 -0.187 0.000 2.535 62 F HA -0.009 4.518 4.527 0.000 0.000 0.332 62 F C 1.211 176.703 175.800 -0.512 0.000 1.208 62 F CA 0.228 58.045 58.000 -0.305 0.000 1.330 62 F CB 0.417 39.250 39.000 -0.278 0.000 1.167 62 F HN 0.342 nan 8.300 nan 0.000 0.597 63 D N 0.666 120.988 120.400 -0.130 0.000 2.380 63 D HA 0.181 4.821 4.640 0.000 0.000 0.230 63 D C -0.487 175.718 176.300 -0.158 0.000 1.154 63 D CA -0.184 53.736 54.000 -0.134 0.000 0.859 63 D CB -0.004 40.783 40.800 -0.022 0.000 1.045 63 D HN 0.398 nan 8.370 nan 0.000 0.495 64 H N 1.203 120.320 119.070 0.080 0.000 2.500 64 H HA 0.397 4.953 4.556 0.000 0.000 0.351 64 H C 0.153 175.501 175.328 0.033 0.000 1.281 64 H CA -0.650 55.429 56.048 0.052 0.000 1.368 64 H CB 0.919 30.708 29.762 0.046 0.000 1.616 64 H HN 0.168 nan 8.280 nan 0.000 0.591 65 Q N 0.440 120.339 119.800 0.165 0.000 2.337 65 Q HA 0.624 4.964 4.340 0.000 0.000 0.266 65 Q C -0.903 175.134 176.000 0.062 0.000 1.023 65 Q CA -0.877 54.976 55.803 0.083 0.000 0.829 65 Q CB 2.638 31.410 28.738 0.056 0.000 1.306 65 Q HN 0.704 nan 8.270 nan 0.000 0.449 66 A N 1.502 124.348 122.820 0.043 0.000 2.330 66 A HA 0.872 5.192 4.320 0.000 0.000 0.329 66 A C -0.354 177.241 177.584 0.019 0.000 1.135 66 A CA -0.597 51.457 52.037 0.028 0.000 0.817 66 A CB 1.252 20.267 19.000 0.026 0.000 1.269 66 A HN 0.514 nan 8.150 nan 0.000 0.469 67 V N -0.451 119.471 119.914 0.012 0.000 3.040 67 V HA 0.761 4.881 4.120 0.000 0.000 0.312 67 V C -0.036 176.062 176.094 0.006 0.000 1.115 67 V CA -1.009 61.296 62.300 0.008 0.000 0.998 67 V CB 1.242 33.069 31.823 0.006 0.000 1.042 67 V HN 1.283 nan 8.190 nan 0.000 0.433 68 L N 1.388 122.613 121.223 0.004 0.000 2.461 68 L HA 0.574 4.915 4.340 0.000 0.000 0.272 68 L C -0.561 176.311 176.870 0.002 0.000 1.197 68 L CA -0.063 54.779 54.840 0.003 0.000 0.836 68 L CB 0.281 42.342 42.059 0.002 0.000 1.105 68 L HN 0.654 nan 8.230 nan 0.000 0.477 69 L N 0.000 121.224 121.223 0.001 0.000 0.000 69 L HA 0.000 4.340 4.340 0.000 0.000 0.000 69 L CA 0.000 54.840 54.840 0.000 0.000 0.000 69 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 69 L HN 0.000 nan 8.230 nan 0.000 0.000