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 3g5g_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESFLLSKVSF VIKKIRLEKG MTQEDLAYKS NLDRTYISGI ERNSRNLTIK DATA SEQUENCE SLELIMKGLE VSDVVFFEML IKEILKHD 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 E HA 0.000 nan 4.350 nan 0.000 0.000 2 E C 0.000 176.641 176.600 0.068 0.000 0.000 2 E CA 0.000 56.430 56.400 0.050 0.000 0.000 2 E CB 0.000 29.731 29.700 0.051 0.000 0.000 3 S N -0.256 115.485 115.700 0.068 0.000 2.433 3 S HA 0.531 5.001 4.470 -0.000 0.000 0.310 3 S C 0.636 175.303 174.600 0.113 0.000 1.097 3 S CA 0.021 58.277 58.200 0.093 0.000 1.103 3 S CB -0.065 63.177 63.200 0.069 0.000 0.992 3 S HN 1.208 nan 8.310 nan 0.000 0.469 4 F N 5.584 125.544 119.950 0.016 0.000 2.075 4 F HA -0.070 4.457 4.527 -0.001 0.000 0.297 4 F C 1.617 177.429 175.800 0.020 0.000 1.113 4 F CA 1.777 59.783 58.000 0.011 0.000 1.218 4 F CB -0.256 38.747 39.000 0.005 0.000 0.984 4 F HN 0.647 nan 8.300 nan 0.000 0.472 5 L N 0.492 121.763 121.223 0.081 0.000 2.046 5 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 5 L C 2.234 179.069 176.870 -0.059 0.000 1.077 5 L CA 1.613 56.444 54.840 -0.014 0.000 0.747 5 L CB -1.071 41.068 42.059 0.133 0.000 0.896 5 L HN 0.368 nan 8.230 nan 0.000 0.432 6 L N -0.807 120.412 121.223 -0.007 0.000 2.079 6 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 6 L C 2.651 179.502 176.870 -0.032 0.000 1.081 6 L CA 1.987 56.828 54.840 0.001 0.000 0.752 6 L CB -0.423 41.647 42.059 0.017 0.000 0.896 6 L HN 0.667 nan 8.230 nan 0.000 0.433 7 S N -1.130 114.517 115.700 -0.089 0.000 2.406 7 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 7 S C 1.941 176.479 174.600 -0.103 0.000 1.020 7 S CA 0.391 58.539 58.200 -0.088 0.000 0.965 7 S CB -0.103 63.032 63.200 -0.109 0.000 0.798 7 S HN 0.304 nan 8.310 nan 0.000 0.488 8 K N 1.346 121.601 120.400 -0.242 0.000 2.025 8 K HA 0.112 4.432 4.320 -0.000 0.000 0.207 8 K C 2.280 178.873 176.600 -0.011 0.000 1.049 8 K CA 1.156 57.322 56.287 -0.203 0.000 0.933 8 K CB -1.275 31.018 32.500 -0.345 0.000 0.714 8 K HN 0.367 nan 8.250 nan 0.000 0.438 9 V N 2.148 122.076 119.914 0.024 0.000 2.287 9 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 9 V C 2.630 178.811 176.094 0.145 0.000 1.053 9 V CA 2.344 64.724 62.300 0.134 0.000 1.027 9 V CB -0.745 31.179 31.823 0.168 0.000 0.646 9 V HN 0.459 nan 8.190 nan 0.000 0.447 10 S N -0.499 115.253 115.700 0.087 0.000 2.406 10 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 10 S C 1.969 176.606 174.600 0.062 0.000 1.020 10 S CA 1.350 59.584 58.200 0.058 0.000 0.965 10 S CB -0.754 62.454 63.200 0.013 0.000 0.798 10 S HN 0.523 nan 8.310 nan 0.000 0.488 11 F N 2.401 122.319 119.950 -0.054 0.000 2.126 11 F HA -0.062 4.465 4.527 -0.001 0.000 0.299 11 F C 2.182 177.942 175.800 -0.066 0.000 1.096 11 F CA 1.625 59.586 58.000 -0.065 0.000 1.255 11 F CB -0.336 38.610 39.000 -0.090 0.000 0.997 11 F HN 0.095 nan 8.300 nan 0.000 0.479 12 V N 0.418 120.389 119.914 0.095 0.000 2.548 12 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 12 V C 2.316 178.383 176.094 -0.045 0.000 1.055 12 V CA 1.703 63.967 62.300 -0.060 0.000 1.065 12 V CB -0.473 31.182 31.823 -0.281 0.000 0.681 12 V HN 0.349 nan 8.190 nan 0.000 0.462 13 I N -0.043 120.576 120.570 0.082 0.000 2.127 13 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 13 I C 2.598 178.700 176.117 -0.025 0.000 1.075 13 I CA 1.917 63.280 61.300 0.105 0.000 1.334 13 I CB -0.407 37.642 38.000 0.082 0.000 1.040 13 I HN 0.238 nan 8.210 nan 0.000 0.405 14 K N 1.180 121.515 120.400 -0.107 0.000 2.063 14 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 14 K C 2.241 178.715 176.600 -0.210 0.000 1.048 14 K CA 1.685 57.871 56.287 -0.167 0.000 0.928 14 K CB -0.059 32.303 32.500 -0.230 0.000 0.713 14 K HN 0.136 nan 8.250 nan 0.000 0.442 15 K N 0.721 120.939 120.400 -0.302 0.000 2.026 15 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 15 K C 2.051 178.571 176.600 -0.134 0.000 1.048 15 K CA 1.593 57.718 56.287 -0.270 0.000 0.929 15 K CB -0.103 32.213 32.500 -0.306 0.000 0.713 15 K HN 0.138 nan 8.250 nan 0.000 0.439 16 I N 0.558 121.076 120.570 -0.086 0.000 2.315 16 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 16 I C 2.729 178.828 176.117 -0.029 0.000 1.117 16 I CA 0.958 62.238 61.300 -0.034 0.000 1.404 16 I CB -0.278 37.733 38.000 0.019 0.000 1.071 16 I HN 0.243 nan 8.210 nan 0.000 0.419 17 R N 1.452 121.931 120.500 -0.036 0.000 2.080 17 R HA -0.194 4.145 4.340 -0.000 0.000 0.236 17 R C 2.336 178.613 176.300 -0.038 0.000 1.137 17 R CA 1.722 57.804 56.100 -0.030 0.000 0.943 17 R CB -0.297 29.981 30.300 -0.036 0.000 0.846 17 R HN 0.303 nan 8.270 nan 0.000 0.431 18 L N 0.226 121.413 121.223 -0.060 0.000 2.083 18 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 18 L C 2.407 179.251 176.870 -0.043 0.000 1.083 18 L CA 1.482 56.289 54.840 -0.056 0.000 0.752 18 L CB -0.444 41.569 42.059 -0.077 0.000 0.899 18 L HN 0.331 nan 8.230 nan 0.000 0.433 19 E N 0.041 120.215 120.200 -0.044 0.000 2.110 19 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 19 E C 1.815 178.404 176.600 -0.019 0.000 0.988 19 E CA 0.838 57.219 56.400 -0.031 0.000 0.804 19 E CB 0.178 29.860 29.700 -0.030 0.000 0.745 19 E HN 0.216 nan 8.360 nan 0.000 0.458 20 K N -0.494 119.896 120.400 -0.016 0.000 2.525 20 K HA 0.018 4.338 4.320 -0.000 0.000 0.192 20 K C 0.975 177.571 176.600 -0.007 0.000 1.029 20 K CA 0.772 57.055 56.287 -0.007 0.000 1.029 20 K CB 0.263 32.762 32.500 -0.001 0.000 0.814 20 K HN 0.286 nan 8.250 nan 0.000 0.503 21 G N 1.960 110.752 108.800 -0.013 0.000 2.198 21 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 21 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 21 G C -0.001 174.894 174.900 -0.009 0.000 1.025 21 G CA 0.487 45.580 45.100 -0.012 0.000 0.769 21 G HN 0.265 nan 8.290 nan 0.000 0.507 22 M N 0.956 120.551 119.600 -0.008 0.000 2.423 22 M HA 0.525 5.005 4.480 -0.000 0.000 0.335 22 M C 1.058 177.354 176.300 -0.006 0.000 1.177 22 M CA -0.250 55.049 55.300 -0.000 0.000 1.038 22 M CB 1.627 34.233 32.600 0.011 0.000 1.641 22 M HN 0.354 nan 8.290 nan 0.000 0.455 23 T N -1.604 112.949 114.554 -0.002 0.000 2.824 23 T HA 0.231 4.581 4.350 -0.000 0.000 0.277 23 T C 0.782 175.484 174.700 0.004 0.000 0.975 23 T CA -0.624 61.473 62.100 -0.004 0.000 0.966 23 T CB 0.892 69.757 68.868 -0.005 0.000 1.054 23 T HN 0.734 nan 8.240 nan 0.000 0.533 24 Q N 0.040 119.841 119.800 0.001 0.000 2.084 24 Q HA -0.159 4.180 4.340 -0.000 0.000 0.202 24 Q C 2.195 178.213 176.000 0.029 0.000 0.978 24 Q CA 1.848 57.656 55.803 0.008 0.000 0.844 24 Q CB -0.225 28.513 28.738 0.000 0.000 0.898 24 Q HN 0.755 nan 8.270 nan 0.000 0.426 25 E N 0.953 121.170 120.200 0.028 0.000 2.077 25 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 25 E C 1.598 178.244 176.600 0.077 0.000 0.989 25 E CA 1.307 57.733 56.400 0.044 0.000 0.800 25 E CB -0.135 29.578 29.700 0.021 0.000 0.746 25 E HN 0.297 nan 8.360 nan 0.000 0.452 26 D N 0.033 120.469 120.400 0.059 0.000 2.123 26 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 26 D C 1.895 178.270 176.300 0.125 0.000 0.992 26 D CA 0.724 54.780 54.000 0.093 0.000 0.833 26 D CB -0.240 40.590 40.800 0.050 0.000 0.954 26 D HN 0.088 nan 8.370 nan 0.000 0.455 27 L N 0.918 122.184 121.223 0.072 0.000 2.056 27 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 27 L C 2.157 179.063 176.870 0.059 0.000 1.078 27 L CA 1.537 56.408 54.840 0.052 0.000 0.749 27 L CB -0.942 41.133 42.059 0.025 0.000 0.901 27 L HN -0.038 nan 8.230 nan 0.000 0.433 28 A N -1.009 121.857 122.820 0.076 0.000 1.873 28 A HA -0.345 3.975 4.320 -0.000 0.000 0.218 28 A C 2.363 179.994 177.584 0.079 0.000 1.193 28 A CA 2.160 54.245 52.037 0.079 0.000 0.629 28 A CB -1.409 17.643 19.000 0.087 0.000 0.826 28 A HN 0.648 nan 8.150 nan 0.000 0.447 29 Y N 0.433 120.737 120.300 0.007 0.000 2.128 29 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 29 Y C 2.134 178.034 175.900 -0.001 0.000 1.154 29 Y CA 2.350 60.451 58.100 0.002 0.000 1.149 29 Y CB -0.016 38.444 38.460 -0.000 0.000 0.976 29 Y HN 0.109 nan 8.280 nan 0.000 0.505 30 K N -0.091 120.252 120.400 -0.096 0.000 2.283 30 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 30 K C 2.061 178.568 176.600 -0.156 0.000 1.048 30 K CA 1.181 57.364 56.287 -0.174 0.000 0.948 30 K CB -0.222 32.272 32.500 -0.010 0.000 0.742 30 K HN 0.278 nan 8.250 nan 0.000 0.458 31 S N 0.657 116.300 115.700 -0.096 0.000 2.503 31 S HA 0.037 4.507 4.470 -0.000 0.000 0.217 31 S C 0.192 174.744 174.600 -0.081 0.000 0.999 31 S CA -0.151 58.009 58.200 -0.067 0.000 0.914 31 S CB 0.035 63.226 63.200 -0.015 0.000 0.782 31 S HN 0.286 nan 8.310 nan 0.000 0.520 32 N N 0.738 119.372 118.700 -0.110 0.000 2.776 32 N HA -0.127 4.612 4.740 -0.000 0.000 0.250 32 N C -0.748 174.731 175.510 -0.051 0.000 1.112 32 N CA 0.546 53.542 53.050 -0.090 0.000 0.733 32 N CB -1.504 36.929 38.487 -0.091 0.000 1.097 32 N HN 0.380 nan 8.380 nan 0.000 0.558 33 L N -0.393 120.821 121.223 -0.016 0.000 2.304 33 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 33 L C 0.720 177.617 176.870 0.045 0.000 1.010 33 L CA -0.796 54.051 54.840 0.012 0.000 0.813 33 L CB 1.286 43.399 42.059 0.091 0.000 1.315 33 L HN -0.098 nan 8.230 nan 0.000 0.445 34 D N 0.022 120.460 120.400 0.063 0.000 2.264 34 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 34 D C 0.839 177.206 176.300 0.112 0.000 1.070 34 D CA -0.212 53.832 54.000 0.075 0.000 0.912 34 D CB 1.543 42.380 40.800 0.062 0.000 1.193 34 D HN 0.409 nan 8.370 nan 0.000 0.427 35 R N 0.457 121.006 120.500 0.080 0.000 2.096 35 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 35 R C 2.142 178.483 176.300 0.069 0.000 1.139 35 R CA 1.992 58.133 56.100 0.068 0.000 0.952 35 R CB -0.733 29.596 30.300 0.049 0.000 0.854 35 R HN 0.553 nan 8.270 nan 0.000 0.436 36 T N -1.509 113.091 114.554 0.077 0.000 2.833 36 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 36 T C 1.819 176.578 174.700 0.098 0.000 1.054 36 T CA 1.094 63.237 62.100 0.072 0.000 1.135 36 T CB -0.467 68.443 68.868 0.070 0.000 0.869 36 T HN 0.302 nan 8.240 nan 0.000 0.466 37 Y N 1.754 122.056 120.300 0.003 0.000 2.200 37 Y HA 0.058 4.607 4.550 -0.001 0.000 0.290 37 Y C 2.131 178.032 175.900 0.001 0.000 1.137 37 Y CA 0.608 58.709 58.100 0.002 0.000 1.163 37 Y CB -0.321 38.138 38.460 -0.001 0.000 0.988 37 Y HN 0.093 nan 8.280 nan 0.000 0.518 38 I N -0.853 119.726 120.570 0.015 0.000 2.142 38 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 38 I C 2.691 178.754 176.117 -0.089 0.000 1.078 38 I CA 1.753 63.015 61.300 -0.063 0.000 1.343 38 I CB -1.662 36.346 38.000 0.014 0.000 1.046 38 I HN 0.244 nan 8.210 nan 0.000 0.405 39 S N 0.900 116.576 115.700 -0.040 0.000 2.372 39 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 39 S C 2.164 176.727 174.600 -0.061 0.000 1.044 39 S CA 1.965 60.143 58.200 -0.037 0.000 1.050 39 S CB -0.714 62.480 63.200 -0.009 0.000 0.901 39 S HN 0.565 nan 8.310 nan 0.000 0.447 40 G N 0.977 109.730 108.800 -0.079 0.000 2.418 40 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 40 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 40 G C 1.427 176.238 174.900 -0.148 0.000 1.158 40 G CA 0.923 45.966 45.100 -0.096 0.000 0.771 40 G HN 0.574 nan 8.290 nan 0.000 0.545 41 I N 0.529 120.948 120.570 -0.252 0.000 2.226 41 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 41 I C 2.673 178.720 176.117 -0.118 0.000 1.100 41 I CA 1.232 62.392 61.300 -0.232 0.000 1.374 41 I CB -0.147 37.659 38.000 -0.324 0.000 1.057 41 I HN 0.239 nan 8.210 nan 0.000 0.413 42 E N 0.145 120.288 120.200 -0.095 0.000 2.347 42 E HA -0.126 4.223 4.350 -0.000 0.000 0.196 42 E C 1.945 178.522 176.600 -0.038 0.000 1.008 42 E CA 0.418 56.783 56.400 -0.058 0.000 0.852 42 E CB 0.040 29.705 29.700 -0.058 0.000 0.783 42 E HN 0.412 nan 8.360 nan 0.000 0.505 43 R N 0.412 120.886 120.500 -0.043 0.000 2.317 43 R HA 0.105 4.445 4.340 -0.000 0.000 0.208 43 R C 0.290 176.578 176.300 -0.020 0.000 0.914 43 R CA 0.022 56.107 56.100 -0.025 0.000 1.060 43 R CB 0.130 30.416 30.300 -0.024 0.000 1.015 43 R HN 0.176 nan 8.270 nan 0.000 0.498 44 N N 0.400 119.081 118.700 -0.032 0.000 2.741 44 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 44 N C 0.040 175.539 175.510 -0.019 0.000 1.112 44 N CA 1.004 54.040 53.050 -0.023 0.000 0.750 44 N CB -0.849 37.635 38.487 -0.005 0.000 1.119 44 N HN 0.271 nan 8.380 nan 0.000 0.561 45 S N -0.931 114.752 115.700 -0.028 0.000 2.575 45 S HA 0.263 4.733 4.470 -0.000 0.000 0.237 45 S C 0.273 174.867 174.600 -0.010 0.000 0.975 45 S CA -0.378 57.815 58.200 -0.012 0.000 0.960 45 S CB 0.713 63.909 63.200 -0.006 0.000 0.822 45 S HN 0.153 nan 8.310 nan 0.000 0.472 46 R N 1.194 121.676 120.500 -0.031 0.000 2.651 46 R HA 0.469 4.809 4.340 -0.000 0.000 0.278 46 R C -1.277 175.019 176.300 -0.008 0.000 1.010 46 R CA -0.624 55.469 56.100 -0.012 0.000 0.896 46 R CB 0.696 30.955 30.300 -0.068 0.000 1.211 46 R HN 0.144 nan 8.270 nan 0.000 0.456 47 N N 1.096 119.822 118.700 0.044 0.000 2.483 47 N HA 0.361 5.101 4.740 -0.000 0.000 0.269 47 N C -1.005 174.562 175.510 0.095 0.000 1.209 47 N CA -0.410 52.673 53.050 0.054 0.000 0.969 47 N CB 0.828 39.351 38.487 0.060 0.000 1.173 47 N HN 0.444 nan 8.380 nan 0.000 0.475 48 L N 1.008 122.282 121.223 0.085 0.000 2.409 48 L HA 0.483 4.822 4.340 -0.000 0.000 0.272 48 L C 0.057 176.989 176.870 0.102 0.000 0.980 48 L CA -0.479 54.433 54.840 0.121 0.000 0.826 48 L CB 1.353 43.441 42.059 0.049 0.000 1.268 48 L HN 0.696 nan 8.230 nan 0.000 0.407 49 T N 1.532 116.153 114.554 0.111 0.000 2.816 49 T HA 0.306 4.656 4.350 -0.000 0.000 0.282 49 T C 1.436 176.172 174.700 0.060 0.000 0.993 49 T CA -0.681 61.461 62.100 0.071 0.000 0.994 49 T CB 0.688 69.587 68.868 0.051 0.000 1.025 49 T HN 0.470 nan 8.240 nan 0.000 0.529 50 I N 0.720 121.320 120.570 0.050 0.000 2.226 50 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 50 I C 2.451 178.583 176.117 0.025 0.000 1.100 50 I CA 1.452 62.781 61.300 0.047 0.000 1.374 50 I CB -1.256 36.774 38.000 0.051 0.000 1.057 50 I HN 0.777 nan 8.210 nan 0.000 0.413 51 K N 0.431 120.841 120.400 0.018 0.000 2.097 51 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 51 K C 2.307 178.906 176.600 -0.002 0.000 1.049 51 K CA 1.521 57.809 56.287 0.002 0.000 0.933 51 K CB -0.113 32.384 32.500 -0.004 0.000 0.717 51 K HN 0.168 nan 8.250 nan 0.000 0.442 52 S N 1.507 117.219 115.700 0.021 0.000 2.383 52 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 52 S C 1.806 176.418 174.600 0.019 0.000 1.026 52 S CA 0.678 58.907 58.200 0.048 0.000 0.981 52 S CB -0.151 63.141 63.200 0.154 0.000 0.818 52 S HN 0.251 nan 8.310 nan 0.000 0.472 53 L N 1.375 122.592 121.223 -0.009 0.000 2.012 53 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 53 L C 2.619 179.390 176.870 -0.165 0.000 1.073 53 L CA 1.763 56.540 54.840 -0.105 0.000 0.748 53 L CB -0.420 41.575 42.059 -0.107 0.000 0.891 53 L HN 0.417 nan 8.230 nan 0.000 0.431 54 E N -0.115 120.024 120.200 -0.101 0.000 2.085 54 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 54 E C 2.337 178.883 176.600 -0.089 0.000 0.994 54 E CA 1.187 57.529 56.400 -0.097 0.000 0.801 54 E CB -0.063 29.611 29.700 -0.043 0.000 0.743 54 E HN 0.525 nan 8.360 nan 0.000 0.453 55 L N 0.489 121.674 121.223 -0.062 0.000 2.083 55 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 55 L C 2.464 179.297 176.870 -0.062 0.000 1.083 55 L CA 0.863 55.671 54.840 -0.053 0.000 0.752 55 L CB -0.330 41.708 42.059 -0.035 0.000 0.899 55 L HN 0.257 nan 8.230 nan 0.000 0.433 56 I N -0.666 119.860 120.570 -0.073 0.000 2.252 56 I HA -0.306 3.863 4.170 -0.000 0.000 0.245 56 I C 2.577 178.620 176.117 -0.123 0.000 1.102 56 I CA 1.397 62.647 61.300 -0.083 0.000 1.385 56 I CB -0.183 37.769 38.000 -0.081 0.000 1.064 56 I HN 0.250 nan 8.210 nan 0.000 0.414 57 M N 0.146 119.622 119.600 -0.206 0.000 2.159 57 M HA -0.231 4.249 4.480 -0.000 0.000 0.263 57 M C 2.380 178.618 176.300 -0.104 0.000 1.063 57 M CA 1.639 56.815 55.300 -0.207 0.000 1.110 57 M CB -0.417 31.992 32.600 -0.319 0.000 1.374 57 M HN 0.119 nan 8.290 nan 0.000 0.411 58 K N 0.475 120.822 120.400 -0.089 0.000 2.057 58 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 58 K C 1.987 178.558 176.600 -0.049 0.000 1.050 58 K CA 1.598 57.850 56.287 -0.059 0.000 0.935 58 K CB -0.349 32.117 32.500 -0.057 0.000 0.715 58 K HN 0.402 nan 8.250 nan 0.000 0.439 59 G N 1.486 110.256 108.800 -0.051 0.000 2.440 59 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.218 59 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.218 59 G C 1.510 176.399 174.900 -0.018 0.000 1.154 59 G CA 0.582 45.660 45.100 -0.036 0.000 0.767 59 G HN 0.255 nan 8.290 nan 0.000 0.552 60 L N -0.263 120.947 121.223 -0.022 0.000 2.478 60 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 60 L C 0.852 177.721 176.870 -0.001 0.000 1.140 60 L CA 0.313 55.150 54.840 -0.005 0.000 0.842 60 L CB -0.323 41.738 42.059 0.004 0.000 0.953 60 L HN 0.292 nan 8.230 nan 0.000 0.452 61 E N -0.201 119.993 120.200 -0.011 0.000 2.271 61 E HA -0.204 4.146 4.350 -0.000 0.000 0.223 61 E C -0.479 176.123 176.600 0.003 0.000 1.223 61 E CA 0.133 56.529 56.400 -0.006 0.000 0.704 61 E CB -1.210 28.491 29.700 0.001 0.000 1.194 61 E HN 0.179 nan 8.360 nan 0.000 0.375 62 V N 1.035 120.950 119.914 0.001 0.000 2.680 62 V HA 0.510 4.629 4.120 -0.000 0.000 0.309 62 V C 0.176 176.277 176.094 0.013 0.000 1.052 62 V CA 0.124 62.437 62.300 0.021 0.000 0.908 62 V CB 2.167 34.026 31.823 0.060 0.000 1.001 62 V HN 0.379 nan 8.190 nan 0.000 0.431 63 S N 3.737 119.456 115.700 0.031 0.000 2.603 63 S HA 0.200 4.670 4.470 -0.000 0.000 0.268 63 S C 0.767 175.398 174.600 0.051 0.000 1.317 63 S CA -0.158 58.064 58.200 0.036 0.000 1.012 63 S CB 1.044 64.272 63.200 0.046 0.000 0.926 63 S HN 0.775 nan 8.310 nan 0.000 0.539 64 D N 1.468 121.906 120.400 0.063 0.000 2.126 64 D HA -0.137 4.503 4.640 -0.000 0.000 0.190 64 D C 2.117 178.562 176.300 0.242 0.000 1.001 64 D CA 1.416 55.491 54.000 0.126 0.000 0.841 64 D CB -0.749 40.184 40.800 0.221 0.000 0.949 64 D HN 0.391 nan 8.370 nan 0.000 0.446 65 V N 1.346 121.392 119.914 0.218 0.000 2.231 65 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 65 V C 2.735 178.929 176.094 0.166 0.000 1.054 65 V CA 1.992 64.420 62.300 0.214 0.000 1.015 65 V CB -0.859 31.043 31.823 0.132 0.000 0.638 65 V HN 0.171 nan 8.190 nan 0.000 0.444 66 V N -0.541 119.437 119.914 0.105 0.000 2.392 66 V HA -0.301 3.818 4.120 -0.000 0.000 0.249 66 V C 2.190 178.307 176.094 0.038 0.000 1.059 66 V CA 2.592 64.931 62.300 0.065 0.000 1.051 66 V CB -0.760 31.088 31.823 0.041 0.000 0.658 66 V HN 0.486 nan 8.190 nan 0.000 0.455 67 F N 0.827 120.710 119.950 -0.111 0.000 2.095 67 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 67 F C 1.917 177.573 175.800 -0.240 0.000 1.104 67 F CA 2.487 60.343 58.000 -0.240 0.000 1.232 67 F CB -0.435 38.297 39.000 -0.448 0.000 0.987 67 F HN 0.265 nan 8.300 nan 0.000 0.475 68 F N 0.571 120.635 119.950 0.190 0.000 2.259 68 F HA -0.057 4.470 4.527 0.001 0.000 0.298 68 F C 2.415 178.208 175.800 -0.012 0.000 1.088 68 F CA 1.322 59.377 58.000 0.091 0.000 1.358 68 F CB -1.029 38.061 39.000 0.150 0.000 1.040 68 F HN 0.031 nan 8.300 nan 0.000 0.505 69 E N -0.040 120.244 120.200 0.141 0.000 2.110 69 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 69 E C 2.242 178.841 176.600 -0.002 0.000 0.988 69 E CA 1.172 57.614 56.400 0.071 0.000 0.804 69 E CB -0.123 29.612 29.700 0.059 0.000 0.745 69 E HN 0.341 nan 8.360 nan 0.000 0.458 70 M N 0.145 119.693 119.600 -0.087 0.000 2.229 70 M HA -0.132 4.347 4.480 -0.000 0.000 0.264 70 M C 2.315 178.522 176.300 -0.155 0.000 1.063 70 M CA 0.902 56.119 55.300 -0.138 0.000 1.114 70 M CB -0.078 32.388 32.600 -0.223 0.000 1.387 70 M HN 0.245 nan 8.290 nan 0.000 0.420 71 L N 0.519 121.615 121.223 -0.212 0.000 2.017 71 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 71 L C 2.260 179.121 176.870 -0.015 0.000 1.073 71 L CA 1.601 56.364 54.840 -0.129 0.000 0.745 71 L CB -0.258 41.782 42.059 -0.031 0.000 0.894 71 L HN 0.290 nan 8.230 nan 0.000 0.432 72 I N -0.075 120.514 120.570 0.032 0.000 2.163 72 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 72 I C 2.554 178.686 176.117 0.024 0.000 1.085 72 I CA 1.380 62.708 61.300 0.046 0.000 1.347 72 I CB -0.287 37.748 38.000 0.059 0.000 1.044 72 I HN 0.211 nan 8.210 nan 0.000 0.408 73 K N 0.577 120.980 120.400 0.006 0.000 2.074 73 K HA -0.279 4.041 4.320 -0.000 0.000 0.209 73 K C 2.092 178.682 176.600 -0.016 0.000 1.048 73 K CA 1.799 58.084 56.287 -0.002 0.000 0.926 73 K CB -0.047 32.447 32.500 -0.010 0.000 0.713 73 K HN 0.078 nan 8.250 nan 0.000 0.444 74 E N 0.620 120.799 120.200 -0.036 0.000 2.072 74 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 74 E C 1.690 178.244 176.600 -0.077 0.000 0.985 74 E CA 1.224 57.574 56.400 -0.084 0.000 0.801 74 E CB -0.084 29.558 29.700 -0.097 0.000 0.750 74 E HN 0.318 nan 8.360 nan 0.000 0.452 75 I N -0.095 120.466 120.570 -0.015 0.000 2.454 75 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 75 I C 1.537 177.722 176.117 0.114 0.000 1.156 75 I CA 0.317 61.664 61.300 0.079 0.000 1.433 75 I CB -0.014 38.062 38.000 0.128 0.000 1.082 75 I HN 0.170 nan 8.210 nan 0.000 0.432 76 L N 0.980 122.244 121.223 0.069 0.000 2.209 76 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 76 L C 1.710 178.638 176.870 0.096 0.000 1.094 76 L CA 0.995 55.888 54.840 0.090 0.000 0.790 76 L CB -1.298 40.803 42.059 0.070 0.000 0.932 76 L HN 0.079 nan 8.230 nan 0.000 0.447 77 K N 0.794 121.205 120.400 0.019 0.000 2.430 77 K HA 0.115 4.435 4.320 -0.000 0.000 0.280 77 K C -0.191 176.416 176.600 0.010 0.000 1.063 77 K CA 0.316 56.576 56.287 -0.044 0.000 1.071 77 K CB -1.692 30.758 32.500 -0.083 0.000 0.899 77 K HN 0.683 nan 8.250 nan 0.000 0.473 78 H N -0.729 118.335 119.070 -0.010 0.000 2.621 78 H HA 0.757 5.313 4.556 -0.000 0.000 0.360 78 H C -0.280 175.043 175.328 -0.008 0.000 1.163 78 H CA -0.347 55.697 56.048 -0.006 0.000 1.194 78 H CB 1.128 30.888 29.762 -0.004 0.000 1.649 78 H HN 0.832 nan 8.280 nan 0.000 0.532 79 D N 0.000 120.495 120.400 0.158 0.000 6.856 79 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 79 D CA 0.000 54.048 54.000 0.079 0.000 0.868 79 D CB 0.000 40.844 40.800 0.073 0.000 0.688 79 D HN 0.000 nan 8.370 nan 0.000 0.683