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 3e3c_1_B DATA FIRST_RESID -6 DATA SEQUENCE GLVPRGSMIM KDGIYSIIFI SNEDSCGEGI LIKNGNMITG GDIASVYQGV DATA SEQUENCE LSEDEDIILH VHRYNYEIPS VLNIEQDYQL VIPKKVLSND NNLTLHCHVR DATA SEQUENCE GNEKLFVDVY AKFIEPLV 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -6 G C 0.000 174.920 174.900 0.033 0.000 0.946 -6 G CA 0.000 45.116 45.100 0.027 0.000 0.502 -5 L N 0.682 121.929 121.223 0.040 0.000 2.439 -5 L HA 0.640 4.980 4.340 -0.000 0.000 0.269 -5 L C 0.802 177.692 176.870 0.032 0.000 1.179 -5 L CA -0.328 54.540 54.840 0.046 0.000 0.828 -5 L CB 1.380 43.475 42.059 0.059 0.000 1.106 -5 L HN 0.848 nan 8.230 nan 0.000 0.467 -4 V N 0.356 120.288 119.914 0.031 0.000 2.971 -4 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 -4 V C -2.746 173.361 176.094 0.021 0.000 1.130 -4 V CA -2.483 59.830 62.300 0.022 0.000 0.964 -4 V CB 1.862 33.695 31.823 0.016 0.000 1.029 -4 V HN 0.538 nan 8.190 nan 0.000 0.427 -3 P HA 0.393 nan 4.420 nan 0.000 0.262 -3 P C -0.671 176.637 177.300 0.012 0.000 1.199 -3 P CA 0.431 63.539 63.100 0.013 0.000 0.763 -3 P CB 0.214 31.919 31.700 0.008 0.000 0.790 -2 R N 1.931 122.439 120.500 0.013 0.000 2.764 -2 R HA 0.592 4.932 4.340 -0.000 0.000 0.270 -2 R C -0.120 176.185 176.300 0.008 0.000 1.014 -2 R CA -1.040 55.067 56.100 0.011 0.000 0.904 -2 R CB 1.592 31.900 30.300 0.013 0.000 1.236 -2 R HN 0.430 nan 8.270 nan 0.000 0.466 -1 G N 0.165 108.969 108.800 0.006 0.000 2.354 -1 G HA2 0.085 4.044 3.960 -0.000 0.000 0.266 -1 G HA3 0.085 4.044 3.960 -0.000 0.000 0.266 -1 G C 1.000 175.900 174.900 0.001 0.000 1.242 -1 G CA -0.125 44.977 45.100 0.004 0.000 0.923 -1 G HN 0.679 nan 8.290 nan 0.000 0.476 0 S N 2.887 118.584 115.700 -0.004 0.000 2.441 0 S HA -0.252 4.217 4.470 -0.000 0.000 0.242 0 S C 1.962 176.552 174.600 -0.016 0.000 1.018 0 S CA 1.414 59.604 58.200 -0.016 0.000 0.988 0 S CB -0.240 62.945 63.200 -0.026 0.000 0.778 0 S HN 0.564 nan 8.310 nan 0.000 0.498 1 M N -0.207 119.390 119.600 -0.006 0.000 2.659 1 M HA 0.271 4.751 4.480 -0.000 0.000 0.243 1 M C 0.825 177.130 176.300 0.009 0.000 1.111 1 M CA 0.490 55.790 55.300 -0.000 0.000 1.070 1 M CB -0.105 32.496 32.600 0.002 0.000 1.525 1 M HN 0.268 nan 8.290 nan 0.000 0.517 2 I N 0.154 120.730 120.570 0.009 0.000 3.419 2 I HA 0.063 4.232 4.170 -0.000 0.000 0.286 2 I C 0.537 176.670 176.117 0.027 0.000 1.268 2 I CA 0.388 61.697 61.300 0.015 0.000 1.414 2 I CB -0.136 37.870 38.000 0.010 0.000 1.074 2 I HN 0.222 nan 8.210 nan 0.000 0.457 3 M N 1.440 121.060 119.600 0.032 0.000 2.255 3 M HA -0.101 4.378 4.480 -0.000 0.000 0.356 3 M C 0.505 176.883 176.300 0.130 0.000 1.338 3 M CA 0.993 56.340 55.300 0.078 0.000 0.962 3 M CB -0.067 32.540 32.600 0.011 0.000 1.877 3 M HN 0.024 nan 8.290 nan 0.000 0.463 4 K N 2.062 122.566 120.400 0.174 0.000 2.319 4 K HA 0.105 4.425 4.320 -0.000 0.000 0.265 4 K C -0.601 176.182 176.600 0.304 0.000 1.000 4 K CA -0.607 55.758 56.287 0.131 0.000 0.943 4 K CB 0.343 32.792 32.500 -0.085 0.000 0.950 4 K HN 0.471 nan 8.250 nan 0.000 0.485 5 D N 0.452 120.988 120.400 0.226 0.000 2.362 5 D HA 0.396 5.036 4.640 -0.000 0.000 0.242 5 D C 0.633 177.137 176.300 0.339 0.000 1.132 5 D CA 0.645 54.795 54.000 0.251 0.000 0.907 5 D CB 1.327 42.215 40.800 0.146 0.000 1.195 5 D HN 0.697 nan 8.370 nan 0.000 0.429 6 G N -0.244 108.723 108.800 0.279 0.000 2.350 6 G HA2 0.130 4.090 3.960 -0.000 0.000 0.282 6 G HA3 0.130 4.090 3.960 -0.000 0.000 0.282 6 G C -1.402 173.508 174.900 0.017 0.000 1.314 6 G CA -0.933 44.223 45.100 0.093 0.000 0.915 6 G HN 0.394 nan 8.290 nan 0.000 0.499 7 I N 0.563 120.965 120.570 -0.280 0.000 2.377 7 I HA 0.556 4.726 4.170 -0.000 0.000 0.293 7 I C -0.826 175.080 176.117 -0.352 0.000 0.987 7 I CA -0.730 60.470 61.300 -0.166 0.000 1.185 7 I CB 1.494 39.393 38.000 -0.169 0.000 1.341 7 I HN 0.410 nan 8.210 nan 0.000 0.455 8 Y N 3.061 123.285 120.300 -0.127 0.000 2.509 8 Y HA 0.422 4.972 4.550 -0.000 0.000 0.341 8 Y C 0.430 176.291 175.900 -0.066 0.000 1.038 8 Y CA -0.755 57.283 58.100 -0.104 0.000 1.089 8 Y CB 2.057 40.498 38.460 -0.032 0.000 1.241 8 Y HN 0.447 nan 8.280 nan 0.000 0.468 9 S N 2.278 118.023 115.700 0.075 0.000 2.541 9 S HA 0.751 5.220 4.470 -0.000 0.000 0.283 9 S C -0.917 173.707 174.600 0.041 0.000 1.196 9 S CA -0.343 57.882 58.200 0.042 0.000 1.062 9 S CB 0.164 63.369 63.200 0.008 0.000 1.009 9 S HN 0.573 nan 8.310 nan 0.000 0.502 10 I N 4.100 124.711 120.570 0.068 0.000 2.656 10 I HA 0.517 4.686 4.170 -0.000 0.000 0.292 10 I C -1.237 174.914 176.117 0.057 0.000 1.144 10 I CA -0.710 60.639 61.300 0.081 0.000 1.038 10 I CB 1.907 40.012 38.000 0.175 0.000 1.244 10 I HN 0.615 nan 8.210 nan 0.000 0.420 11 I N 6.480 127.088 120.570 0.064 0.000 2.582 11 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 11 I C -1.260 174.866 176.117 0.016 0.000 1.066 11 I CA -0.653 60.597 61.300 -0.083 0.000 1.053 11 I CB 1.907 39.938 38.000 0.052 0.000 1.241 11 I HN 0.352 nan 8.210 nan 0.000 0.421 12 F N 5.115 125.108 119.950 0.072 0.000 2.645 12 F HA 0.783 5.309 4.527 -0.000 0.000 0.310 12 F C -1.355 174.469 175.800 0.040 0.000 1.102 12 F CA -1.244 56.788 58.000 0.054 0.000 0.952 12 F CB 1.462 40.471 39.000 0.015 0.000 1.326 12 F HN 0.283 nan 8.300 nan 0.000 0.456 13 I N 2.109 122.858 120.570 0.299 0.000 2.619 13 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 13 I C -0.562 175.639 176.117 0.139 0.000 1.100 13 I CA -0.462 60.946 61.300 0.180 0.000 1.043 13 I CB 2.151 40.216 38.000 0.109 0.000 1.239 13 I HN 0.992 nan 8.210 nan 0.000 0.420 14 S N 4.865 120.593 115.700 0.045 0.000 2.713 14 S HA 0.283 4.753 4.470 -0.000 0.000 0.277 14 S C 0.986 175.417 174.600 -0.280 0.000 1.168 14 S CA -0.440 57.679 58.200 -0.136 0.000 0.994 14 S CB 1.002 64.116 63.200 -0.144 0.000 1.054 14 S HN 0.781 nan 8.310 nan 0.000 0.555 15 N N 0.102 118.413 118.700 -0.649 0.000 2.459 15 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 15 N C 0.711 176.053 175.510 -0.279 0.000 1.046 15 N CA 0.795 53.440 53.050 -0.675 0.000 0.904 15 N CB -0.402 37.437 38.487 -1.081 0.000 0.964 15 N HN 0.632 nan 8.380 nan 0.000 0.444 16 E N 0.599 120.666 120.200 -0.222 0.000 2.502 16 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 16 E C -0.405 176.151 176.600 -0.074 0.000 1.062 16 E CA 0.138 56.464 56.400 -0.123 0.000 0.867 16 E CB -0.293 29.342 29.700 -0.109 0.000 0.888 16 E HN 0.325 nan 8.360 nan 0.000 0.510 17 D N -1.131 119.228 120.400 -0.068 0.000 3.017 17 D HA -0.153 4.487 4.640 -0.000 0.000 0.220 17 D C -1.039 175.255 176.300 -0.011 0.000 1.141 17 D CA 0.685 54.671 54.000 -0.024 0.000 0.848 17 D CB -1.229 39.563 40.800 -0.014 0.000 1.102 17 D HN 0.058 nan 8.370 nan 0.000 0.427 18 S N -0.354 115.341 115.700 -0.009 0.000 2.565 18 S HA 0.711 5.181 4.470 -0.000 0.000 0.290 18 S C 0.020 174.645 174.600 0.041 0.000 1.150 18 S CA -0.554 57.653 58.200 0.011 0.000 1.058 18 S CB 1.767 64.974 63.200 0.010 0.000 1.032 18 S HN 0.394 nan 8.310 nan 0.000 0.510 19 C N 1.652 120.960 119.300 0.014 0.000 2.470 19 C HA 1.011 5.470 4.460 -0.000 0.000 0.341 19 C C 0.830 175.757 174.990 -0.106 0.000 1.190 19 C CA -0.475 58.519 59.018 -0.039 0.000 1.904 19 C CB 0.943 28.640 27.740 -0.071 0.000 2.354 19 C HN 0.990 nan 8.230 nan 0.000 0.509 20 G N 0.691 109.221 108.800 -0.451 0.000 2.698 20 G HA2 0.659 4.619 3.960 -0.000 0.000 0.293 20 G HA3 0.659 4.619 3.960 -0.000 0.000 0.293 20 G C -2.053 172.158 174.900 -1.147 0.000 1.437 20 G CA -0.343 44.374 45.100 -0.638 0.000 0.852 20 G HN 0.726 nan 8.290 nan 0.000 0.499 21 E N -0.918 118.966 120.200 -0.527 0.000 2.369 21 E HA 0.754 5.104 4.350 -0.000 0.000 0.270 21 E C -0.112 176.485 176.600 -0.005 0.000 0.909 21 E CA -0.905 55.312 56.400 -0.305 0.000 0.775 21 E CB 2.840 32.456 29.700 -0.139 0.000 1.270 21 E HN 0.938 nan 8.360 nan 0.000 0.445 22 G N 0.506 109.373 108.800 0.113 0.000 2.489 22 G HA2 0.502 4.462 3.960 -0.000 0.000 0.305 22 G HA3 0.502 4.462 3.960 -0.000 0.000 0.305 22 G C -1.927 173.086 174.900 0.188 0.000 1.311 22 G CA -0.573 44.659 45.100 0.220 0.000 0.813 22 G HN 0.284 nan 8.290 nan 0.000 0.480 23 I N 0.035 120.716 120.570 0.184 0.000 2.603 23 I HA 0.727 4.896 4.170 -0.000 0.000 0.300 23 I C -0.583 175.646 176.117 0.187 0.000 1.017 23 I CA -1.055 60.328 61.300 0.139 0.000 1.098 23 I CB 1.883 39.925 38.000 0.070 0.000 1.279 23 I HN 0.454 nan 8.210 nan 0.000 0.437 24 L N 6.815 128.143 121.223 0.177 0.000 2.436 24 L HA 0.605 4.944 4.340 -0.000 0.000 0.268 24 L C -1.616 175.358 176.870 0.173 0.000 0.974 24 L CA -0.690 54.258 54.840 0.180 0.000 0.826 24 L CB 1.858 44.002 42.059 0.141 0.000 1.291 24 L HN 0.428 nan 8.230 nan 0.000 0.406 25 I N 4.271 124.918 120.570 0.129 0.000 2.474 25 I HA 0.411 4.581 4.170 -0.000 0.000 0.294 25 I C -0.373 175.812 176.117 0.112 0.000 1.005 25 I CA -0.264 61.113 61.300 0.128 0.000 1.113 25 I CB 1.859 39.900 38.000 0.068 0.000 1.289 25 I HN 0.358 nan 8.210 nan 0.000 0.436 26 K N 5.046 125.539 120.400 0.156 0.000 2.413 26 K HA 0.450 4.770 4.320 -0.000 0.000 0.257 26 K C -0.588 176.081 176.600 0.115 0.000 0.946 26 K CA -0.510 55.847 56.287 0.116 0.000 0.823 26 K CB 1.266 33.839 32.500 0.122 0.000 1.109 26 K HN 0.625 nan 8.250 nan 0.000 0.427 27 N N 2.427 121.172 118.700 0.074 0.000 2.205 27 N HA 0.226 4.965 4.740 -0.000 0.000 0.214 27 N C 1.087 176.630 175.510 0.055 0.000 1.196 27 N CA 0.777 53.865 53.050 0.062 0.000 1.092 27 N CB -0.071 38.441 38.487 0.041 0.000 1.422 27 N HN 0.665 nan 8.380 nan 0.000 0.483 28 G N 0.529 109.353 108.800 0.039 0.000 2.583 28 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 28 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 28 G C 0.937 175.855 174.900 0.031 0.000 1.481 28 G CA 0.403 45.523 45.100 0.033 0.000 0.948 28 G HN 0.439 nan 8.290 nan 0.000 0.511 29 N N -0.026 118.688 118.700 0.023 0.000 2.220 29 N HA 0.198 4.938 4.740 -0.000 0.000 0.195 29 N C 0.547 176.069 175.510 0.019 0.000 1.123 29 N CA -0.091 52.970 53.050 0.019 0.000 0.874 29 N CB 0.528 39.023 38.487 0.015 0.000 0.995 29 N HN 0.263 nan 8.380 nan 0.000 0.498 30 M N 1.311 120.925 119.600 0.024 0.000 2.219 30 M HA 0.222 4.702 4.480 -0.000 0.000 0.353 30 M C -0.253 176.065 176.300 0.030 0.000 1.304 30 M CA 0.650 55.965 55.300 0.025 0.000 1.115 30 M CB 0.938 33.552 32.600 0.022 0.000 1.664 30 M HN -0.176 nan 8.290 nan 0.000 0.459 31 I N 3.403 123.992 120.570 0.032 0.000 2.439 31 I HA 0.362 4.532 4.170 -0.000 0.000 0.285 31 I C -0.424 175.729 176.117 0.061 0.000 1.021 31 I CA -0.449 60.874 61.300 0.039 0.000 1.091 31 I CB 2.058 40.069 38.000 0.018 0.000 1.242 31 I HN 0.657 nan 8.210 nan 0.000 0.439 32 T N 1.799 116.391 114.554 0.064 0.000 2.893 32 T HA 0.919 5.269 4.350 -0.000 0.000 0.293 32 T C -0.314 174.425 174.700 0.065 0.000 1.027 32 T CA -0.777 61.355 62.100 0.053 0.000 0.988 32 T CB 2.532 71.404 68.868 0.008 0.000 1.043 32 T HN 0.816 nan 8.240 nan 0.000 0.461 33 G N -0.467 108.336 108.800 0.005 0.000 2.570 33 G HA2 0.858 4.818 3.960 -0.000 0.000 0.310 33 G HA3 0.858 4.818 3.960 -0.000 0.000 0.310 33 G C -0.505 174.037 174.900 -0.596 0.000 1.266 33 G CA -0.222 44.843 45.100 -0.059 0.000 0.825 33 G HN 1.680 nan 8.290 nan 0.000 0.483 34 G N -1.003 107.425 108.800 -0.620 0.000 2.328 34 G HA2 0.610 4.570 3.960 -0.000 0.000 0.299 34 G HA3 0.610 4.570 3.960 -0.000 0.000 0.299 34 G C -1.544 173.323 174.900 -0.055 0.000 1.435 34 G CA 0.581 45.240 45.100 -0.734 0.000 0.865 34 G HN 1.312 nan 8.290 nan 0.000 0.601 35 D N -1.858 118.602 120.400 0.100 0.000 2.846 35 D HA 0.520 5.160 4.640 -0.000 0.000 0.273 35 D C 1.507 177.921 176.300 0.190 0.000 1.145 35 D CA -0.142 53.974 54.000 0.194 0.000 1.091 35 D CB 0.165 41.144 40.800 0.298 0.000 1.364 35 D HN 0.757 nan 8.370 nan 0.000 0.613 36 I N -2.727 117.917 120.570 0.122 0.000 2.916 36 I HA 0.246 4.416 4.170 -0.000 0.000 0.267 36 I C 1.583 177.604 176.117 -0.159 0.000 1.263 36 I CA 1.283 62.634 61.300 0.086 0.000 1.471 36 I CB -1.048 36.977 38.000 0.042 0.000 1.089 36 I HN 0.439 nan 8.210 nan 0.000 0.468 37 A N -1.133 121.517 122.820 -0.284 0.000 2.226 37 A HA 0.584 4.904 4.320 -0.000 0.000 0.207 37 A C 1.015 178.145 177.584 -0.756 0.000 1.293 37 A CA 0.140 51.805 52.037 -0.620 0.000 0.968 37 A CB 0.147 18.965 19.000 -0.304 0.000 1.044 37 A HN 0.316 nan 8.150 nan 0.000 0.493 38 S N -1.098 114.455 115.700 -0.246 0.000 2.618 38 S HA 0.651 5.121 4.470 -0.000 0.000 0.277 38 S C -0.733 173.937 174.600 0.117 0.000 1.138 38 S CA -0.060 58.149 58.200 0.015 0.000 0.844 38 S CB 2.005 65.236 63.200 0.052 0.000 1.127 38 S HN 1.017 nan 8.310 nan 0.000 0.474 39 V N -0.304 119.645 119.914 0.060 0.000 3.001 39 V HA 0.945 5.065 4.120 -0.000 0.000 0.314 39 V C -1.982 173.931 176.094 -0.302 0.000 1.099 39 V CA -0.992 61.106 62.300 -0.336 0.000 0.989 39 V CB 1.200 32.944 31.823 -0.132 0.000 1.040 39 V HN 0.966 nan 8.190 nan 0.000 0.434 40 Y N -0.132 120.183 120.300 0.026 0.000 2.513 40 Y HA 0.838 5.388 4.550 -0.000 0.000 0.340 40 Y C -0.547 175.351 175.900 -0.003 0.000 1.055 40 Y CA -0.949 57.144 58.100 -0.011 0.000 1.020 40 Y CB 1.579 39.999 38.460 -0.066 0.000 1.301 40 Y HN 0.727 nan 8.280 nan 0.000 0.453 41 Q N 1.053 120.953 119.800 0.166 0.000 2.423 41 Q HA 0.858 5.198 4.340 -0.000 0.000 0.278 41 Q C -0.833 175.248 176.000 0.134 0.000 1.097 41 Q CA -1.244 54.627 55.803 0.115 0.000 0.809 41 Q CB 3.413 32.188 28.738 0.062 0.000 1.391 41 Q HN 1.125 nan 8.270 nan 0.000 0.428 42 G N -0.180 108.676 108.800 0.094 0.000 2.519 42 G HA2 0.452 4.412 3.960 -0.000 0.000 0.292 42 G HA3 0.452 4.412 3.960 -0.000 0.000 0.292 42 G C -1.828 173.099 174.900 0.045 0.000 1.507 42 G CA -0.462 44.684 45.100 0.077 0.000 0.806 42 G HN 0.332 nan 8.290 nan 0.000 0.523 43 V N 1.661 121.598 119.914 0.038 0.000 2.409 43 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 43 V C 0.046 176.146 176.094 0.009 0.000 1.020 43 V CA -0.875 61.440 62.300 0.024 0.000 0.848 43 V CB 1.373 33.214 31.823 0.029 0.000 0.990 43 V HN 0.670 nan 8.190 nan 0.000 0.430 44 L N 4.812 126.037 121.223 0.003 0.000 2.700 44 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 44 L C 1.537 178.407 176.870 0.001 0.000 1.176 44 L CA 1.393 56.230 54.840 -0.004 0.000 0.961 44 L CB -0.534 41.523 42.059 -0.003 0.000 1.249 44 L HN 0.999 nan 8.230 nan 0.000 0.487 45 S N 3.669 119.368 115.700 -0.003 0.000 2.499 45 S HA -0.054 4.416 4.470 -0.000 0.000 0.206 45 S C 0.804 175.406 174.600 0.003 0.000 1.165 45 S CA 1.274 59.475 58.200 0.001 0.000 1.503 45 S CB -0.283 nan 63.200 nan 0.000 1.004 45 S HN 0.754 nan 8.310 nan 0.000 0.385 46 E N -1.147 119.054 120.200 0.002 0.000 2.663 46 E HA 0.118 4.468 4.350 -0.000 0.000 0.190 46 E C 0.020 176.623 176.600 0.005 0.000 1.367 46 E CA 2.157 58.559 56.400 0.003 0.000 0.699 46 E CB -1.917 27.786 29.700 0.004 0.000 1.132 46 E HN 1.488 nan 8.360 nan 0.000 0.402 47 D N 0.478 120.881 120.400 0.005 0.000 4.262 47 D HA -0.083 4.556 4.640 -0.000 0.000 0.109 47 D C 0.169 176.473 176.300 0.007 0.000 0.444 47 D CA 0.612 54.615 54.000 0.006 0.000 0.626 47 D CB -1.220 nan 40.800 nan 0.000 1.579 47 D HN 0.528 nan 8.370 nan 0.000 0.165 48 E N -0.741 119.463 120.200 0.006 0.000 2.437 48 E HA 0.500 4.849 4.350 -0.000 0.000 0.280 48 E C -2.007 174.595 176.600 0.002 0.000 1.044 48 E CA -0.861 55.542 56.400 0.006 0.000 0.826 48 E CB 1.565 31.270 29.700 0.008 0.000 1.358 48 E HN 0.240 nan 8.360 nan 0.000 0.459 49 D N 1.206 121.607 120.400 0.001 0.000 2.348 49 D HA 0.187 4.826 4.640 -0.000 0.000 0.253 49 D C -0.331 175.955 176.300 -0.023 0.000 1.161 49 D CA 0.038 54.034 54.000 -0.006 0.000 0.876 49 D CB 0.478 41.276 40.800 -0.003 0.000 1.160 49 D HN 0.210 nan 8.370 nan 0.000 0.459 50 I N 3.702 124.254 120.570 -0.030 0.000 2.483 50 I HA 0.014 4.183 4.170 -0.000 0.000 0.291 50 I C -0.003 176.062 176.117 -0.087 0.000 1.112 50 I CA -0.043 61.230 61.300 -0.046 0.000 1.350 50 I CB 0.023 37.998 38.000 -0.042 0.000 1.419 50 I HN 0.167 nan 8.210 nan 0.000 0.523 51 I N 7.579 128.085 120.570 -0.107 0.000 2.315 51 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 51 I C -0.130 175.830 176.117 -0.262 0.000 1.006 51 I CA -0.451 60.722 61.300 -0.212 0.000 1.265 51 I CB 1.593 39.434 38.000 -0.265 0.000 1.387 51 I HN 0.399 nan 8.210 nan 0.000 0.475 52 L N 7.708 128.767 121.223 -0.274 0.000 2.277 52 L HA 0.329 4.669 4.340 -0.000 0.000 0.284 52 L C -0.195 176.515 176.870 -0.268 0.000 1.028 52 L CA -0.373 54.344 54.840 -0.205 0.000 0.835 52 L CB 0.393 42.349 42.059 -0.173 0.000 1.215 52 L HN 0.479 nan 8.230 nan 0.000 0.425 53 H N 4.725 123.762 119.070 -0.056 0.000 2.944 53 H HA 0.194 4.750 4.556 -0.000 0.000 0.278 53 H C -0.421 174.863 175.328 -0.074 0.000 1.083 53 H CA -0.213 55.794 56.048 -0.069 0.000 1.479 53 H CB 1.333 31.080 29.762 -0.026 0.000 1.486 53 H HN 0.289 nan 8.280 nan 0.000 0.493 54 V N 5.660 125.480 119.914 -0.156 0.000 2.370 54 V HA 0.048 4.167 4.120 -0.000 0.000 0.279 54 V C 0.375 176.395 176.094 -0.123 0.000 1.029 54 V CA -0.528 61.641 62.300 -0.219 0.000 0.870 54 V CB 1.249 32.599 31.823 -0.788 0.000 0.984 54 V HN 0.726 nan 8.190 nan 0.000 0.451 55 H N 5.680 124.720 119.070 -0.049 0.000 2.646 55 H HA 0.478 5.034 4.556 -0.000 0.000 0.328 55 H C -0.228 175.115 175.328 0.026 0.000 0.998 55 H CA -1.053 54.996 56.048 0.002 0.000 1.225 55 H CB 1.242 31.023 29.762 0.033 0.000 1.457 55 H HN 0.625 nan 8.280 nan 0.000 0.505 56 R N 4.369 124.588 120.500 -0.468 0.000 2.316 56 R HA -0.003 4.337 4.340 -0.000 0.000 0.314 56 R C -0.358 175.665 176.300 -0.461 0.000 1.069 56 R CA 0.077 55.890 56.100 -0.480 0.000 0.959 56 R CB -0.343 29.547 30.300 -0.682 0.000 0.987 56 R HN 0.737 nan 8.270 nan 0.000 0.446 57 Y N 1.017 121.215 120.300 -0.170 0.000 2.500 57 Y HA 0.486 5.036 4.550 -0.000 0.000 0.246 57 Y C -0.427 175.501 175.900 0.046 0.000 1.146 57 Y CA -0.917 57.222 58.100 0.066 0.000 1.230 57 Y CB 0.453 39.017 38.460 0.174 0.000 1.214 57 Y HN 0.425 nan 8.280 nan 0.000 0.526 58 N N 0.522 118.958 118.700 -0.440 0.000 2.621 58 N HA 0.111 4.851 4.740 -0.000 0.000 0.271 58 N C -1.253 174.107 175.510 -0.250 0.000 1.181 58 N CA -0.612 52.281 53.050 -0.262 0.000 0.805 58 N CB 0.169 38.396 38.487 -0.433 0.000 1.351 58 N HN 0.228 nan 8.380 nan 0.000 0.539 59 Y N 0.955 121.206 120.300 -0.081 0.000 2.529 59 Y HA 0.164 4.713 4.550 -0.001 0.000 0.290 59 Y C 1.537 177.412 175.900 -0.043 0.000 1.177 59 Y CA 0.453 58.518 58.100 -0.059 0.000 1.305 59 Y CB 0.412 38.850 38.460 -0.037 0.000 1.047 59 Y HN 0.511 nan 8.280 nan 0.000 0.522 60 E N 0.118 120.361 120.200 0.070 0.000 2.427 60 E HA 0.052 4.402 4.350 -0.000 0.000 0.196 60 E C 0.027 176.628 176.600 0.002 0.000 1.028 60 E CA 0.371 56.795 56.400 0.040 0.000 0.864 60 E CB 0.299 30.019 29.700 0.034 0.000 0.813 60 E HN 0.376 nan 8.360 nan 0.000 0.514 61 I N 1.578 122.124 120.570 -0.041 0.000 2.474 61 I HA 0.260 4.429 4.170 -0.000 0.000 0.294 61 I C -2.362 173.715 176.117 -0.067 0.000 1.005 61 I CA -2.782 58.484 61.300 -0.056 0.000 1.113 61 I CB 1.740 39.689 38.000 -0.085 0.000 1.289 61 I HN -0.287 nan 8.210 nan 0.000 0.436 62 P HA 0.027 nan 4.420 nan 0.000 0.271 62 P C -0.723 176.551 177.300 -0.044 0.000 1.233 62 P CA -0.239 62.841 63.100 -0.034 0.000 0.789 62 P CB 0.603 32.294 31.700 -0.016 0.000 0.951 63 S N 0.588 116.263 115.700 -0.042 0.000 2.489 63 S HA 0.147 4.617 4.470 -0.000 0.000 0.291 63 S C 1.054 175.649 174.600 -0.009 0.000 1.151 63 S CA -0.734 57.449 58.200 -0.029 0.000 1.082 63 S CB 0.678 63.849 63.200 -0.049 0.000 1.019 63 S HN 0.239 nan 8.310 nan 0.000 0.492 64 V N 5.689 125.628 119.914 0.042 0.000 2.828 64 V HA -0.055 4.065 4.120 -0.000 0.000 0.260 64 V C 1.287 177.357 176.094 -0.040 0.000 1.101 64 V CA 2.000 64.333 62.300 0.054 0.000 1.123 64 V CB -0.541 31.398 31.823 0.193 0.000 0.704 64 V HN 0.869 nan 8.190 nan 0.000 0.493 65 L N -0.660 120.505 121.223 -0.097 0.000 2.701 65 L HA 0.339 4.679 4.340 -0.000 0.000 0.238 65 L C 0.827 177.597 176.870 -0.166 0.000 1.106 65 L CA 0.116 54.845 54.840 -0.185 0.000 0.898 65 L CB -0.006 41.852 42.059 -0.334 0.000 1.188 65 L HN 0.275 nan 8.230 nan 0.000 0.508 66 N N 0.684 119.315 118.700 -0.114 0.000 2.740 66 N HA -0.209 4.530 4.740 -0.000 0.000 0.248 66 N C 0.735 176.187 175.510 -0.096 0.000 1.062 66 N CA 0.733 53.733 53.050 -0.083 0.000 0.704 66 N CB -1.378 37.068 38.487 -0.068 0.000 0.968 66 N HN 0.392 nan 8.380 nan 0.000 0.547 67 I N -0.045 120.446 120.570 -0.132 0.000 2.703 67 I HA -0.103 4.067 4.170 -0.000 0.000 0.259 67 I C 0.823 176.933 176.117 -0.011 0.000 1.151 67 I CA 0.409 61.633 61.300 -0.126 0.000 1.470 67 I CB 0.030 37.862 38.000 -0.280 0.000 1.112 67 I HN 0.077 nan 8.210 nan 0.000 0.437 68 E N 1.694 121.911 120.200 0.029 0.000 2.868 68 E HA -0.225 4.125 4.350 -0.000 0.000 0.278 68 E C -0.175 176.577 176.600 0.254 0.000 1.009 68 E CA 0.749 57.233 56.400 0.141 0.000 0.856 68 E CB -1.136 28.631 29.700 0.112 0.000 1.428 68 E HN 0.833 nan 8.360 nan 0.000 0.423 69 Q N -2.518 117.402 119.800 0.200 0.000 2.973 69 Q HA 0.440 4.780 4.340 -0.000 0.000 0.313 69 Q C -1.461 174.662 176.000 0.206 0.000 0.860 69 Q CA -1.047 54.891 55.803 0.225 0.000 0.780 69 Q CB 0.466 29.301 28.738 0.161 0.000 1.485 69 Q HN -0.119 nan 8.270 nan 0.000 0.453 70 D N 0.798 121.291 120.400 0.155 0.000 2.399 70 D HA 0.445 5.085 4.640 -0.000 0.000 0.241 70 D C -0.861 175.571 176.300 0.221 0.000 1.133 70 D CA 0.926 54.996 54.000 0.116 0.000 0.890 70 D CB 0.326 41.187 40.800 0.101 0.000 1.201 70 D HN 0.493 nan 8.370 nan 0.000 0.432 71 Y N -1.967 118.357 120.300 0.040 0.000 2.764 71 Y HA 0.534 5.084 4.550 -0.000 0.000 0.331 71 Y C -1.418 174.484 175.900 0.004 0.000 1.280 71 Y CA -1.219 56.892 58.100 0.019 0.000 1.065 71 Y CB 0.912 39.364 38.460 -0.014 0.000 1.319 71 Y HN 0.191 nan 8.280 nan 0.000 0.453 72 Q N 1.302 121.172 119.800 0.116 0.000 2.353 72 Q HA 0.686 5.025 4.340 -0.000 0.000 0.268 72 Q C -1.620 174.374 176.000 -0.010 0.000 1.045 72 Q CA -0.863 54.895 55.803 -0.076 0.000 0.811 72 Q CB 3.142 31.808 28.738 -0.121 0.000 1.305 72 Q HN 0.643 nan 8.270 nan 0.000 0.447 73 L N 1.847 122.988 121.223 -0.137 0.000 2.334 73 L HA 0.569 4.908 4.340 -0.000 0.000 0.276 73 L C -0.717 176.014 176.870 -0.231 0.000 1.014 73 L CA -1.143 53.608 54.840 -0.148 0.000 0.815 73 L CB 1.876 43.847 42.059 -0.147 0.000 1.268 73 L HN 0.325 nan 8.230 nan 0.000 0.428 74 V N 4.514 124.228 119.914 -0.334 0.000 2.364 74 V HA 0.268 4.388 4.120 -0.000 0.000 0.272 74 V C 0.266 176.247 176.094 -0.189 0.000 1.036 74 V CA -0.471 61.654 62.300 -0.292 0.000 0.880 74 V CB 1.309 32.876 31.823 -0.425 0.000 0.991 74 V HN 0.376 nan 8.190 nan 0.000 0.460 75 I N 7.419 127.917 120.570 -0.120 0.000 2.325 75 I HA 0.355 4.524 4.170 -0.000 0.000 0.291 75 I C -2.037 174.062 176.117 -0.028 0.000 1.019 75 I CA -2.663 58.592 61.300 -0.075 0.000 1.302 75 I CB 1.056 39.008 38.000 -0.080 0.000 1.401 75 I HN 0.376 nan 8.210 nan 0.000 0.485 76 P HA 0.030 nan 4.420 nan 0.000 0.267 76 P C 0.738 178.042 177.300 0.008 0.000 1.201 76 P CA -0.055 63.061 63.100 0.026 0.000 0.775 76 P CB 1.013 32.739 31.700 0.044 0.000 0.854 77 K N 1.579 121.985 120.400 0.011 0.000 2.186 77 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 77 K C 0.306 176.909 176.600 0.004 0.000 1.052 77 K CA 1.038 57.328 56.287 0.004 0.000 0.965 77 K CB 0.203 32.706 32.500 0.006 0.000 0.746 77 K HN 0.252 nan 8.250 nan 0.000 0.457 78 K N 1.008 121.413 120.400 0.009 0.000 2.156 78 K HA 0.394 4.714 4.320 -0.000 0.000 0.254 78 K C -0.962 175.646 176.600 0.013 0.000 0.950 78 K CA -0.733 55.559 56.287 0.009 0.000 0.849 78 K CB 2.341 34.846 32.500 0.007 0.000 1.100 78 K HN -0.169 nan 8.250 nan 0.000 0.434 79 V N 2.362 122.285 119.914 0.015 0.000 3.087 79 V HA 0.344 4.464 4.120 -0.000 0.000 0.306 79 V C -0.693 175.419 176.094 0.029 0.000 1.187 79 V CA -0.995 61.319 62.300 0.023 0.000 0.999 79 V CB 2.496 34.328 31.823 0.016 0.000 1.049 79 V HN 0.562 nan 8.190 nan 0.000 0.431 80 L N 3.990 125.238 121.223 0.042 0.000 2.278 80 L HA 0.685 5.025 4.340 -0.000 0.000 0.287 80 L C 0.214 177.121 176.870 0.063 0.000 1.072 80 L CA 0.361 55.229 54.840 0.047 0.000 0.819 80 L CB 1.034 43.124 42.059 0.052 0.000 1.176 80 L HN 0.896 nan 8.230 nan 0.000 0.435 81 S N 1.934 117.667 115.700 0.055 0.000 2.615 81 S HA 0.600 5.070 4.470 -0.000 0.000 0.269 81 S C -0.937 173.698 174.600 0.059 0.000 1.161 81 S CA -1.125 57.115 58.200 0.068 0.000 0.817 81 S CB 2.245 65.481 63.200 0.059 0.000 1.131 81 S HN 0.448 nan 8.310 nan 0.000 0.467 82 N N 0.128 118.870 118.700 0.070 0.000 3.061 82 N HA 0.443 5.183 4.740 -0.000 0.000 0.346 82 N C -0.268 175.263 175.510 0.034 0.000 1.392 82 N CA -0.591 52.489 53.050 0.050 0.000 0.762 82 N CB 0.461 38.986 38.487 0.063 0.000 1.367 82 N HN 0.710 nan 8.380 nan 0.000 0.607 83 D N 0.020 120.422 120.400 0.003 0.000 2.323 83 D HA 0.054 4.693 4.640 -0.000 0.000 0.209 83 D C 0.082 176.330 176.300 -0.086 0.000 0.973 83 D CA 0.925 54.892 54.000 -0.054 0.000 0.874 83 D CB 0.243 40.990 40.800 -0.088 0.000 0.930 83 D HN 0.333 nan 8.370 nan 0.000 0.521 84 N N 0.395 119.098 118.700 0.005 0.000 2.160 84 N HA 0.080 4.820 4.740 -0.000 0.000 0.226 84 N C -0.450 175.172 175.510 0.188 0.000 1.256 84 N CA -0.119 52.977 53.050 0.078 0.000 0.890 84 N CB 1.209 39.740 38.487 0.073 0.000 1.116 84 N HN 0.082 nan 8.380 nan 0.000 0.517 85 N N 0.966 119.769 118.700 0.172 0.000 2.416 85 N HA 0.575 5.315 4.740 -0.000 0.000 0.276 85 N C -1.066 174.541 175.510 0.163 0.000 1.261 85 N CA -0.413 52.754 53.050 0.195 0.000 0.790 85 N CB 2.952 41.603 38.487 0.275 0.000 1.554 85 N HN -0.012 nan 8.380 nan 0.000 0.481 86 L N -2.068 119.242 121.223 0.144 0.000 2.789 86 L HA 0.746 5.086 4.340 -0.000 0.000 0.258 86 L C -1.128 175.829 176.870 0.144 0.000 0.966 86 L CA -0.865 54.045 54.840 0.117 0.000 0.916 86 L CB 1.975 44.064 42.059 0.050 0.000 1.475 86 L HN 0.625 nan 8.230 nan 0.000 0.418 87 T N 0.351 114.991 114.554 0.144 0.000 2.903 87 T HA 0.905 5.255 4.350 -0.000 0.000 0.299 87 T C -0.967 173.796 174.700 0.105 0.000 1.093 87 T CA -0.703 61.496 62.100 0.164 0.000 1.002 87 T CB 2.051 71.040 68.868 0.201 0.000 1.127 87 T HN 1.282 nan 8.240 nan 0.000 0.488 88 L N -1.612 119.675 121.223 0.108 0.000 2.622 88 L HA 0.634 4.974 4.340 -0.000 0.000 0.258 88 L C -1.095 175.856 176.870 0.136 0.000 0.996 88 L CA -1.059 53.839 54.840 0.096 0.000 0.858 88 L CB 1.405 43.492 42.059 0.047 0.000 1.449 88 L HN 1.009 nan 8.230 nan 0.000 0.411 89 H N 0.888 119.977 119.070 0.032 0.000 2.551 89 H HA 0.649 5.205 4.556 -0.000 0.000 0.321 89 H C -1.658 173.705 175.328 0.057 0.000 1.028 89 H CA -0.342 55.729 56.048 0.038 0.000 1.215 89 H CB 1.498 31.238 29.762 -0.037 0.000 1.414 89 H HN 0.900 nan 8.280 nan 0.000 0.480 90 C N 7.195 126.400 119.300 -0.158 0.000 2.322 90 C HA 0.346 4.806 4.460 -0.000 0.000 0.324 90 C C 0.314 175.253 174.990 -0.085 0.000 1.284 90 C CA -0.814 58.146 59.018 -0.096 0.000 1.606 90 C CB 0.082 27.747 27.740 -0.126 0.000 2.251 90 C HN 0.867 nan 8.230 nan 0.000 0.502 91 H N 0.071 119.126 119.070 -0.026 0.000 2.616 91 H HA 0.681 5.237 4.556 -0.000 0.000 0.353 91 H C -0.846 174.509 175.328 0.045 0.000 1.170 91 H CA -0.749 55.333 56.048 0.056 0.000 1.212 91 H CB 0.855 30.693 29.762 0.126 0.000 1.653 91 H HN 0.358 nan 8.280 nan 0.000 0.537 92 V N 2.497 122.447 119.914 0.060 0.000 2.655 92 V HA -0.012 4.108 4.120 -0.000 0.000 0.300 92 V C 1.265 177.377 176.094 0.030 0.000 1.044 92 V CA -0.100 62.209 62.300 0.015 0.000 1.095 92 V CB 0.204 32.024 31.823 -0.006 0.000 0.952 92 V HN 0.745 nan 8.190 nan 0.000 0.485 93 R N 3.692 124.171 120.500 -0.035 0.000 2.473 93 R HA 0.289 4.629 4.340 -0.000 0.000 0.315 93 R C 1.145 177.494 176.300 0.083 0.000 0.972 93 R CA 1.079 57.180 56.100 0.002 0.000 1.047 93 R CB -0.408 29.877 30.300 -0.025 0.000 0.932 93 R HN 1.139 nan 8.270 nan 0.000 0.411 94 G N 3.049 111.930 108.800 0.135 0.000 2.176 94 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.232 94 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.232 94 G C -0.308 174.651 174.900 0.099 0.000 0.986 94 G CA 0.104 45.264 45.100 0.100 0.000 0.643 94 G HN 0.691 nan 8.290 nan 0.000 0.522 95 N N 0.238 119.029 118.700 0.151 0.000 2.932 95 N HA 0.138 4.878 4.740 -0.000 0.000 0.242 95 N C 0.634 176.254 175.510 0.183 0.000 1.351 95 N CA -0.099 53.022 53.050 0.118 0.000 0.785 95 N CB 0.588 39.117 38.487 0.070 0.000 1.501 95 N HN 0.310 nan 8.380 nan 0.000 0.584 96 E N 1.037 121.301 120.200 0.107 0.000 2.515 96 E HA -0.095 4.255 4.350 -0.000 0.000 0.201 96 E C 1.521 178.252 176.600 0.218 0.000 1.071 96 E CA 0.726 57.153 56.400 0.044 0.000 0.880 96 E CB 0.256 29.820 29.700 -0.227 0.000 0.828 96 E HN 0.662 nan 8.360 nan 0.000 0.540 97 K N 0.503 121.021 120.400 0.196 0.000 2.365 97 K HA 0.043 4.363 4.320 -0.000 0.000 0.197 97 K C 0.736 177.467 176.600 0.219 0.000 1.042 97 K CA 0.563 56.994 56.287 0.240 0.000 0.987 97 K CB 0.046 32.613 32.500 0.112 0.000 0.779 97 K HN -0.088 nan 8.250 nan 0.000 0.484 98 L N 1.794 123.113 121.223 0.161 0.000 2.262 98 L HA 0.609 4.949 4.340 -0.000 0.000 0.288 98 L C -0.519 176.403 176.870 0.087 0.000 1.035 98 L CA -1.287 53.540 54.840 -0.022 0.000 0.820 98 L CB 0.163 42.179 42.059 -0.072 0.000 1.204 98 L HN 0.506 nan 8.230 nan 0.000 0.424 99 F N 2.364 122.276 119.950 -0.063 0.000 2.789 99 F HA 0.914 5.440 4.527 -0.000 0.000 0.319 99 F C -0.853 174.848 175.800 -0.166 0.000 1.168 99 F CA -1.542 56.368 58.000 -0.150 0.000 0.934 99 F CB 1.502 40.333 39.000 -0.282 0.000 1.375 99 F HN 0.117 nan 8.300 nan 0.000 0.480 100 V N -1.254 118.686 119.914 0.043 0.000 2.888 100 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 100 V C -1.840 174.304 176.094 0.083 0.000 1.114 100 V CA -0.640 61.681 62.300 0.035 0.000 0.940 100 V CB 1.815 33.587 31.823 -0.086 0.000 1.021 100 V HN 0.814 nan 8.190 nan 0.000 0.426 101 D N 2.890 123.405 120.400 0.192 0.000 2.280 101 D HA 0.613 5.252 4.640 -0.000 0.000 0.236 101 D C -0.544 175.884 176.300 0.214 0.000 1.082 101 D CA -0.008 54.113 54.000 0.201 0.000 0.834 101 D CB 2.242 43.194 40.800 0.254 0.000 1.100 101 D HN 0.551 nan 8.370 nan 0.000 0.486 102 V N 3.121 123.143 119.914 0.181 0.000 2.513 102 V HA 0.254 4.373 4.120 -0.000 0.000 0.299 102 V C -0.730 175.499 176.094 0.224 0.000 1.035 102 V CA -0.890 61.535 62.300 0.209 0.000 0.889 102 V CB 1.612 33.505 31.823 0.116 0.000 0.988 102 V HN 0.409 nan 8.190 nan 0.000 0.440 103 Y N 3.914 124.285 120.300 0.119 0.000 2.328 103 Y HA 0.778 5.328 4.550 -0.000 0.000 0.336 103 Y C -0.117 175.850 175.900 0.111 0.000 0.960 103 Y CA -1.113 57.044 58.100 0.097 0.000 1.134 103 Y CB 1.336 39.843 38.460 0.078 0.000 1.166 103 Y HN 0.750 nan 8.280 nan 0.000 0.464 104 A N 6.886 129.373 122.820 -0.554 0.000 2.331 104 A HA 0.650 4.970 4.320 -0.000 0.000 0.320 104 A C -1.276 176.012 177.584 -0.493 0.000 1.138 104 A CA -0.989 50.801 52.037 -0.412 0.000 0.790 104 A CB 0.960 19.871 19.000 -0.149 0.000 1.206 104 A HN 0.730 nan 8.150 nan 0.000 0.470 105 K N 2.622 122.856 120.400 -0.277 0.000 2.376 105 K HA 0.463 4.783 4.320 -0.000 0.000 0.257 105 K C -1.253 175.391 176.600 0.072 0.000 0.939 105 K CA -0.583 55.660 56.287 -0.074 0.000 0.809 105 K CB 0.971 33.432 32.500 -0.065 0.000 1.121 105 K HN 0.598 nan 8.250 nan 0.000 0.425 106 F N 5.539 125.428 119.950 -0.102 0.000 2.578 106 F HA 0.094 4.621 4.527 -0.000 0.000 0.376 106 F C 0.585 176.216 175.800 -0.283 0.000 1.085 106 F CA 0.403 58.113 58.000 -0.483 0.000 1.260 106 F CB 0.437 39.209 39.000 -0.381 0.000 1.095 106 F HN 0.562 nan 8.300 nan 0.000 0.573 107 I N 2.635 122.600 120.570 -1.009 0.000 3.443 107 I HA 0.135 4.305 4.170 -0.000 0.000 0.277 107 I C -0.396 175.301 176.117 -0.700 0.000 1.169 107 I CA 0.188 61.131 61.300 -0.595 0.000 1.419 107 I CB 0.157 37.930 38.000 -0.379 0.000 1.331 107 I HN 0.649 nan 8.210 nan 0.000 0.458 108 E N 0.867 120.371 120.200 -1.160 0.000 2.392 108 E HA 0.333 4.682 4.350 -0.000 0.000 0.281 108 E C -2.930 173.359 176.600 -0.517 0.000 1.088 108 E CA -1.634 54.393 56.400 -0.621 0.000 0.850 108 E CB 1.641 31.186 29.700 -0.257 0.000 1.267 108 E HN -0.242 nan 8.360 nan 0.000 0.438 109 P HA 0.203 nan 4.420 nan 0.000 0.277 109 P C -0.137 177.176 177.300 0.021 0.000 1.271 109 P CA -0.552 62.631 63.100 0.139 0.000 0.795 109 P CB 0.914 32.740 31.700 0.211 0.000 1.101 110 L N -0.007 121.244 121.223 0.047 0.000 2.453 110 L HA 0.204 4.544 4.340 -0.000 0.000 0.261 110 L C 1.086 177.968 176.870 0.020 0.000 1.179 110 L CA -0.759 54.095 54.840 0.023 0.000 0.813 110 L CB 0.214 42.295 42.059 0.038 0.000 1.110 110 L HN 0.133 nan 8.230 nan 0.000 0.466 111 V N 0.000 119.919 119.914 0.008 0.000 2.409 111 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 111 V CA 0.000 62.304 62.300 0.007 0.000 1.235 111 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556