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 3mdf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATTKRVLYV GGLAEEVDDK VLHAAFIPFG DITDIQIPLD YETEKHRGFA DATA SEQUENCE FVEFELAEDA AAAIDNMNES ELFGRTIRVN LAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 2.504 125.325 122.820 0.001 0.000 2.600 2 A HA 0.173 4.489 4.320 -0.007 0.000 0.253 2 A C 0.358 177.943 177.584 0.002 0.000 0.997 2 A CA 1.434 53.472 52.037 0.002 0.000 0.820 2 A CB -0.217 18.786 19.000 0.004 0.000 0.888 2 A HN 0.732 nan 8.150 nan 0.000 0.508 3 T N 0.647 115.203 114.554 0.002 0.000 2.943 3 T HA 0.571 4.916 4.350 -0.007 0.000 0.284 3 T C 0.970 175.674 174.700 0.007 0.000 1.015 3 T CA 0.233 62.335 62.100 0.004 0.000 1.042 3 T CB 0.968 69.837 68.868 0.002 0.000 1.055 3 T HN 1.277 nan 8.240 nan 0.000 0.500 4 T N 0.168 114.728 114.554 0.009 0.000 3.252 4 T HA 0.359 4.705 4.350 -0.007 0.000 0.286 4 T C -0.018 174.694 174.700 0.020 0.000 1.013 4 T CA -0.702 61.407 62.100 0.015 0.000 0.914 4 T CB -0.014 68.862 68.868 0.014 0.000 1.131 4 T HN 0.379 nan 8.240 nan 0.000 0.529 5 K N 2.323 122.733 120.400 0.017 0.000 2.351 5 K HA 0.248 4.563 4.320 -0.007 0.000 0.287 5 K C 0.586 177.211 176.600 0.040 0.000 1.068 5 K CA 0.074 56.375 56.287 0.023 0.000 0.998 5 K CB 0.727 33.238 32.500 0.018 0.000 0.968 5 K HN 0.498 nan 8.250 nan 0.000 0.464 6 R N 0.586 121.121 120.500 0.059 0.000 2.476 6 R HA 0.150 4.485 4.340 -0.007 0.000 0.276 6 R C 0.167 176.555 176.300 0.147 0.000 0.941 6 R CA -0.168 55.996 56.100 0.107 0.000 1.088 6 R CB 0.752 31.117 30.300 0.109 0.000 1.216 6 R HN 0.100 nan 8.270 nan 0.000 0.533 7 V N 2.618 122.591 119.914 0.099 0.000 2.427 7 V HA 0.355 4.471 4.120 -0.007 0.000 0.286 7 V C -0.113 176.072 176.094 0.152 0.000 1.034 7 V CA -0.600 61.765 62.300 0.107 0.000 0.893 7 V CB 1.625 33.471 31.823 0.039 0.000 0.982 7 V HN 0.123 nan 8.190 nan 0.000 0.452 8 L N 4.314 125.646 121.223 0.182 0.000 2.334 8 L HA 0.560 4.895 4.340 -0.007 0.000 0.273 8 L C -0.872 176.164 176.870 0.276 0.000 1.013 8 L CA -0.870 54.086 54.840 0.194 0.000 0.816 8 L CB 1.744 43.883 42.059 0.134 0.000 1.278 8 L HN 0.645 nan 8.230 nan 0.000 0.431 9 Y N 2.001 122.403 120.300 0.171 0.000 2.320 9 Y HA 0.570 5.115 4.550 -0.008 0.000 0.334 9 Y C -0.812 175.092 175.900 0.005 0.000 1.055 9 Y CA -0.621 57.548 58.100 0.116 0.000 1.143 9 Y CB 1.449 39.989 38.460 0.133 0.000 1.193 9 Y HN 0.200 nan 8.280 nan 0.000 0.477 10 V N 6.898 126.361 119.914 -0.753 0.000 2.380 10 V HA 0.617 4.733 4.120 -0.007 0.000 0.286 10 V C 0.217 175.878 176.094 -0.721 0.000 1.015 10 V CA -0.332 61.660 62.300 -0.514 0.000 0.834 10 V CB 0.897 32.541 31.823 -0.299 0.000 1.009 10 V HN 1.042 nan 8.190 nan 0.000 0.428 11 G N 1.877 110.348 108.800 -0.549 0.000 2.537 11 G HA2 0.633 4.588 3.960 -0.007 0.000 0.323 11 G HA3 0.633 4.588 3.960 -0.007 0.000 0.323 11 G C 0.593 175.474 174.900 -0.031 0.000 1.207 11 G CA -0.333 44.610 45.100 -0.261 0.000 0.976 11 G HN 1.632 nan 8.290 nan 0.000 0.487 12 G N -1.277 107.545 108.800 0.037 0.000 2.171 12 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.238 12 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.238 12 G C 0.116 175.045 174.900 0.048 0.000 1.039 12 G CA 0.111 45.247 45.100 0.060 0.000 0.759 12 G HN 0.679 nan 8.290 nan 0.000 0.501 13 L N 0.509 121.744 121.223 0.019 0.000 2.290 13 L HA 0.651 4.986 4.340 -0.007 0.000 0.284 13 L C 1.178 178.108 176.870 0.099 0.000 1.078 13 L CA -0.279 54.558 54.840 -0.005 0.000 0.815 13 L CB 1.234 43.162 42.059 -0.218 0.000 1.162 13 L HN 0.379 nan 8.230 nan 0.000 0.435 14 A N 2.541 125.406 122.820 0.074 0.000 2.366 14 A HA 0.123 4.439 4.320 -0.007 0.000 0.249 14 A C 1.249 178.862 177.584 0.049 0.000 1.084 14 A CA -0.192 51.873 52.037 0.047 0.000 0.794 14 A CB 0.257 19.257 19.000 0.000 0.000 1.034 14 A HN 0.953 nan 8.150 nan 0.000 0.491 15 E N 0.037 120.209 120.200 -0.047 0.000 2.265 15 E HA -0.214 4.131 4.350 -0.007 0.000 0.196 15 E C 0.673 177.178 176.600 -0.158 0.000 0.996 15 E CA 1.752 58.067 56.400 -0.142 0.000 0.832 15 E CB -0.165 29.426 29.700 -0.182 0.000 0.756 15 E HN 0.728 nan 8.360 nan 0.000 0.491 16 E N 0.534 120.532 120.200 -0.336 0.000 2.482 16 E HA 0.058 4.403 4.350 -0.007 0.000 0.196 16 E C -0.286 176.100 176.600 -0.357 0.000 1.047 16 E CA 0.166 56.258 56.400 -0.514 0.000 0.869 16 E CB 0.623 29.558 29.700 -1.276 0.000 0.836 16 E HN 0.063 nan 8.360 nan 0.000 0.520 17 V N 2.655 122.463 119.914 -0.177 0.000 2.465 17 V HA 0.209 4.324 4.120 -0.007 0.000 0.279 17 V C -0.036 176.055 176.094 -0.005 0.000 1.045 17 V CA -0.455 61.804 62.300 -0.069 0.000 0.938 17 V CB 1.115 32.904 31.823 -0.056 0.000 0.986 17 V HN 0.202 nan 8.190 nan 0.000 0.467 18 D N 2.313 122.704 120.400 -0.015 0.000 2.781 18 D HA 0.228 4.863 4.640 -0.007 0.000 0.295 18 D C 0.752 177.037 176.300 -0.025 0.000 1.143 18 D CA -0.327 53.669 54.000 -0.007 0.000 1.076 18 D CB 0.411 41.217 40.800 0.011 0.000 1.444 18 D HN 0.438 nan 8.370 nan 0.000 0.567 19 D N -0.024 120.361 120.400 -0.026 0.000 2.149 19 D HA -0.212 4.423 4.640 -0.007 0.000 0.198 19 D C 1.210 177.533 176.300 0.039 0.000 0.990 19 D CA 1.024 55.010 54.000 -0.025 0.000 0.839 19 D CB -0.021 40.758 40.800 -0.035 0.000 0.948 19 D HN 0.169 nan 8.370 nan 0.000 0.460 20 K N 0.555 120.987 120.400 0.053 0.000 2.057 20 K HA -0.025 4.291 4.320 -0.007 0.000 0.206 20 K C 2.478 179.139 176.600 0.100 0.000 1.050 20 K CA 0.467 56.806 56.287 0.087 0.000 0.935 20 K CB -0.519 32.012 32.500 0.052 0.000 0.715 20 K HN 0.175 nan 8.250 nan 0.000 0.439 21 V N 1.936 121.896 119.914 0.078 0.000 2.358 21 V HA -0.206 3.909 4.120 -0.007 0.000 0.246 21 V C 2.452 178.630 176.094 0.140 0.000 1.047 21 V CA 1.374 63.731 62.300 0.095 0.000 1.035 21 V CB -0.417 31.453 31.823 0.079 0.000 0.658 21 V HN 0.197 nan 8.190 nan 0.000 0.452 22 L N -0.844 120.461 121.223 0.135 0.000 2.083 22 L HA -0.187 4.149 4.340 -0.007 0.000 0.209 22 L C 2.667 179.722 176.870 0.309 0.000 1.083 22 L CA 1.590 56.563 54.840 0.221 0.000 0.752 22 L CB -0.804 41.290 42.059 0.057 0.000 0.899 22 L HN 0.410 nan 8.230 nan 0.000 0.433 23 H N 0.485 119.605 119.070 0.085 0.000 2.319 23 H HA -0.139 4.414 4.556 -0.006 0.000 0.299 23 H C 2.126 177.514 175.328 0.099 0.000 1.092 23 H CA 1.609 57.694 56.048 0.063 0.000 1.302 23 H CB 0.005 29.776 29.762 0.016 0.000 1.373 23 H HN 0.285 nan 8.280 nan 0.000 0.497 24 A N 0.482 123.404 122.820 0.169 0.000 1.972 24 A HA -0.002 4.314 4.320 -0.007 0.000 0.219 24 A C 2.653 180.289 177.584 0.087 0.000 1.169 24 A CA 1.709 53.781 52.037 0.058 0.000 0.635 24 A CB -0.923 18.093 19.000 0.027 0.000 0.810 24 A HN 0.541 nan 8.150 nan 0.000 0.446 25 A N -1.797 121.112 122.820 0.148 0.000 1.968 25 A HA 0.195 4.510 4.320 -0.007 0.000 0.217 25 A C 1.684 179.273 177.584 0.009 0.000 1.169 25 A CA 1.188 53.258 52.037 0.055 0.000 0.638 25 A CB -0.443 18.589 19.000 0.053 0.000 0.812 25 A HN 0.468 nan 8.150 nan 0.000 0.446 26 F N -1.567 118.531 119.950 0.245 0.000 2.731 26 F HA 0.311 4.834 4.527 -0.005 0.000 0.298 26 F C 1.631 177.694 175.800 0.438 0.000 1.106 26 F CA -0.221 58.047 58.000 0.446 0.000 1.329 26 F CB 0.078 39.272 39.000 0.324 0.000 1.100 26 F HN 0.177 nan 8.300 nan 0.000 0.592 27 I N 1.599 122.396 120.570 0.378 0.000 2.567 27 I HA -0.145 4.021 4.170 -0.007 0.000 0.257 27 I C -0.942 175.264 176.117 0.148 0.000 1.184 27 I CA 0.854 62.320 61.300 0.276 0.000 1.451 27 I CB -0.657 37.439 38.000 0.159 0.000 1.089 27 I HN -0.024 nan 8.210 nan 0.000 0.441 28 P HA -0.112 nan 4.420 nan 0.000 0.225 28 P C 0.917 178.004 177.300 -0.356 0.000 1.148 28 P CA 1.396 64.318 63.100 -0.297 0.000 0.779 28 P CB -0.049 31.322 31.700 -0.549 0.000 0.780 29 F N -1.366 118.702 119.950 0.196 0.000 2.698 29 F HA 0.406 4.929 4.527 -0.007 0.000 0.295 29 F C 1.541 177.439 175.800 0.163 0.000 1.124 29 F CA 0.647 58.729 58.000 0.137 0.000 1.426 29 F CB -0.150 38.895 39.000 0.074 0.000 1.120 29 F HN -0.126 nan 8.300 nan 0.000 0.583 30 G N -0.769 108.296 108.800 0.442 0.000 2.336 30 G HA2 0.075 4.031 3.960 -0.007 0.000 0.300 30 G HA3 0.075 4.031 3.960 -0.007 0.000 0.300 30 G C -1.945 173.206 174.900 0.419 0.000 1.375 30 G CA -1.216 44.108 45.100 0.374 0.000 0.885 30 G HN -0.231 nan 8.290 nan 0.000 0.599 31 D N -0.219 120.350 120.400 0.283 0.000 2.399 31 D HA 0.409 5.045 4.640 -0.007 0.000 0.241 31 D C 0.395 176.785 176.300 0.151 0.000 1.133 31 D CA 0.602 54.722 54.000 0.200 0.000 0.890 31 D CB 1.298 42.179 40.800 0.135 0.000 1.201 31 D HN 0.377 nan 8.370 nan 0.000 0.432 32 I N 0.927 121.503 120.570 0.011 0.000 2.404 32 I HA 0.086 4.252 4.170 -0.007 0.000 0.293 32 I C 1.515 177.547 176.117 -0.141 0.000 0.992 32 I CA -0.361 60.816 61.300 -0.204 0.000 1.149 32 I CB 1.870 39.635 38.000 -0.391 0.000 1.315 32 I HN 0.353 nan 8.210 nan 0.000 0.446 33 T N -0.100 114.379 114.554 -0.125 0.000 3.044 33 T HA 0.151 4.497 4.350 -0.007 0.000 0.255 33 T C 0.149 174.783 174.700 -0.110 0.000 1.073 33 T CA 0.208 62.260 62.100 -0.080 0.000 1.125 33 T CB 0.089 68.938 68.868 -0.032 0.000 0.908 33 T HN 0.582 nan 8.240 nan 0.000 0.480 34 D N -0.856 119.450 120.400 -0.157 0.000 2.663 34 D HA 0.517 5.153 4.640 -0.007 0.000 0.233 34 D C -1.968 174.222 176.300 -0.183 0.000 1.240 34 D CA -0.601 53.313 54.000 -0.144 0.000 0.774 34 D CB 1.597 42.347 40.800 -0.083 0.000 1.443 34 D HN 0.174 nan 8.370 nan 0.000 0.441 35 I N 2.384 122.856 120.570 -0.164 0.000 2.512 35 I HA 0.308 4.473 4.170 -0.007 0.000 0.287 35 I C -0.965 175.096 176.117 -0.094 0.000 1.069 35 I CA -0.609 60.593 61.300 -0.163 0.000 1.056 35 I CB 2.053 39.926 38.000 -0.212 0.000 1.229 35 I HN 0.278 nan 8.210 nan 0.000 0.429 36 Q N 7.315 127.089 119.800 -0.043 0.000 2.330 36 Q HA 0.663 4.998 4.340 -0.007 0.000 0.269 36 Q C -1.595 174.369 176.000 -0.058 0.000 1.022 36 Q CA -0.624 55.179 55.803 0.001 0.000 0.796 36 Q CB 2.155 30.959 28.738 0.109 0.000 1.271 36 Q HN 0.634 nan 8.270 nan 0.000 0.450 37 I N 5.788 126.292 120.570 -0.110 0.000 2.493 37 I HA 0.344 4.509 4.170 -0.007 0.000 0.279 37 I C -2.251 173.751 176.117 -0.191 0.000 1.045 37 I CA -2.162 59.001 61.300 -0.228 0.000 1.106 37 I CB 1.650 39.527 38.000 -0.205 0.000 1.216 37 I HN 0.476 nan 8.210 nan 0.000 0.459 38 P HA 0.193 nan 4.420 nan 0.000 0.265 38 P C -0.784 176.432 177.300 -0.139 0.000 1.193 38 P CA 0.176 63.181 63.100 -0.158 0.000 0.765 38 P CB 0.579 32.169 31.700 -0.183 0.000 0.823 39 L N 2.102 123.301 121.223 -0.039 0.000 2.330 39 L HA 0.394 4.730 4.340 -0.007 0.000 0.271 39 L C 0.630 177.516 176.870 0.027 0.000 1.013 39 L CA -0.947 53.884 54.840 -0.016 0.000 0.816 39 L CB 1.460 43.509 42.059 -0.017 0.000 1.287 39 L HN 0.352 nan 8.230 nan 0.000 0.435 40 D N 0.386 120.800 120.400 0.022 0.000 2.389 40 D HA -0.065 4.571 4.640 -0.007 0.000 0.247 40 D C 0.469 176.820 176.300 0.085 0.000 1.128 40 D CA 0.112 54.149 54.000 0.063 0.000 0.884 40 D CB 1.137 41.956 40.800 0.032 0.000 1.194 40 D HN 0.445 nan 8.370 nan 0.000 0.441 41 Y N 3.942 124.245 120.300 0.004 0.000 2.097 41 Y HA -0.248 4.307 4.550 0.008 0.000 0.282 41 Y C 1.986 177.883 175.900 -0.004 0.000 1.152 41 Y CA 1.735 59.836 58.100 0.002 0.000 1.136 41 Y CB 0.285 38.750 38.460 0.009 0.000 0.975 41 Y HN 0.482 nan 8.280 nan 0.000 0.498 42 E N -0.945 119.316 120.200 0.101 0.000 2.028 42 E HA -0.148 4.197 4.350 -0.007 0.000 0.190 42 E C 2.289 178.864 176.600 -0.041 0.000 0.984 42 E CA 2.035 58.446 56.400 0.019 0.000 0.800 42 E CB -0.977 28.765 29.700 0.069 0.000 0.758 42 E HN 0.607 nan 8.360 nan 0.000 0.448 43 T N -2.039 112.498 114.554 -0.027 0.000 3.057 43 T HA 0.039 4.385 4.350 -0.007 0.000 0.254 43 T C 0.986 175.646 174.700 -0.065 0.000 1.094 43 T CA 0.828 62.900 62.100 -0.047 0.000 1.088 43 T CB 0.151 68.992 68.868 -0.046 0.000 0.934 43 T HN 0.293 nan 8.240 nan 0.000 0.497 44 E N 1.041 121.202 120.200 -0.065 0.000 2.971 44 E HA -0.240 4.106 4.350 -0.007 0.000 0.278 44 E C -0.266 176.294 176.600 -0.067 0.000 1.009 44 E CA 0.790 57.149 56.400 -0.068 0.000 0.862 44 E CB -1.298 28.355 29.700 -0.078 0.000 1.436 44 E HN 0.907 nan 8.360 nan 0.000 0.434 45 K N 0.049 120.400 120.400 -0.081 0.000 2.221 45 K HA 0.467 4.783 4.320 -0.007 0.000 0.243 45 K C 0.054 176.578 176.600 -0.127 0.000 0.968 45 K CA -0.472 55.733 56.287 -0.136 0.000 0.846 45 K CB 0.884 33.272 32.500 -0.187 0.000 1.141 45 K HN 0.218 nan 8.250 nan 0.000 0.434 46 H N -0.240 118.771 119.070 -0.098 0.000 2.745 46 H HA 0.150 4.701 4.556 -0.009 0.000 0.373 46 H C -0.096 175.164 175.328 -0.112 0.000 1.226 46 H CA -0.432 55.527 56.048 -0.147 0.000 1.435 46 H CB 0.635 30.280 29.762 -0.196 0.000 1.461 46 H HN 0.628 nan 8.280 nan 0.000 0.616 47 R N 1.052 121.608 120.500 0.093 0.000 2.466 47 R HA 0.216 4.552 4.340 -0.007 0.000 0.279 47 R C 0.570 177.047 176.300 0.295 0.000 0.976 47 R CA 0.323 56.517 56.100 0.157 0.000 1.081 47 R CB 0.346 30.772 30.300 0.210 0.000 1.215 47 R HN 1.062 nan 8.270 nan 0.000 0.546 48 G N 1.357 110.392 108.800 0.392 0.000 2.176 48 G HA2 -0.274 3.681 3.960 -0.007 0.000 0.232 48 G HA3 -0.274 3.681 3.960 -0.007 0.000 0.232 48 G C -0.063 174.901 174.900 0.107 0.000 0.986 48 G CA 0.176 45.426 45.100 0.251 0.000 0.643 48 G HN 0.414 nan 8.290 nan 0.000 0.522 49 F N -1.483 118.344 119.950 -0.205 0.000 2.685 49 F HA 0.930 5.449 4.527 -0.013 0.000 0.315 49 F C -0.262 175.241 175.800 -0.495 0.000 1.126 49 F CA -0.940 56.811 58.000 -0.416 0.000 0.950 49 F CB 1.109 39.877 39.000 -0.387 0.000 1.360 49 F HN 0.993 nan 8.300 nan 0.000 0.469 50 A N 0.669 123.127 122.820 -0.604 0.000 2.599 50 A HA 0.805 5.121 4.320 -0.007 0.000 0.290 50 A C -2.449 174.741 177.584 -0.657 0.000 1.101 50 A CA -0.739 50.928 52.037 -0.617 0.000 0.674 50 A CB 1.180 19.915 19.000 -0.441 0.000 1.277 50 A HN 0.691 nan 8.150 nan 0.000 0.419 51 F N 0.343 120.221 119.950 -0.120 0.000 2.477 51 F HA 0.572 5.092 4.527 -0.011 0.000 0.335 51 F C -0.093 175.601 175.800 -0.177 0.000 1.130 51 F CA -0.698 57.254 58.000 -0.080 0.000 0.948 51 F CB 2.279 41.285 39.000 0.011 0.000 1.154 51 F HN 0.272 nan 8.300 nan 0.000 0.439 52 V N 2.954 122.825 119.914 -0.072 0.000 2.384 52 V HA 0.341 4.457 4.120 -0.007 0.000 0.287 52 V C -0.323 175.678 176.094 -0.155 0.000 1.020 52 V CA -0.860 61.284 62.300 -0.260 0.000 0.850 52 V CB 1.606 33.069 31.823 -0.599 0.000 0.987 52 V HN 0.734 nan 8.190 nan 0.000 0.436 53 E N 4.311 124.404 120.200 -0.178 0.000 2.133 53 E HA 0.483 4.828 4.350 -0.007 0.000 0.274 53 E C -1.422 175.095 176.600 -0.139 0.000 0.930 53 E CA -0.516 55.842 56.400 -0.071 0.000 0.770 53 E CB 0.977 30.651 29.700 -0.043 0.000 1.104 53 E HN 0.489 nan 8.360 nan 0.000 0.403 54 F N 2.453 122.405 119.950 0.002 0.000 2.378 54 F HA 0.136 4.658 4.527 -0.008 0.000 0.325 54 F C 1.685 177.502 175.800 0.028 0.000 1.097 54 F CA -0.379 57.641 58.000 0.033 0.000 1.079 54 F CB 1.238 40.275 39.000 0.061 0.000 1.240 54 F HN 0.619 nan 8.300 nan 0.000 0.519 55 E N 1.197 121.545 120.200 0.246 0.000 2.051 55 E HA -0.049 4.297 4.350 -0.007 0.000 0.192 55 E C -0.333 176.350 176.600 0.138 0.000 0.991 55 E CA 1.394 57.882 56.400 0.146 0.000 0.799 55 E CB 0.022 29.799 29.700 0.129 0.000 0.748 55 E HN 0.456 nan 8.360 nan 0.000 0.449 56 L N -0.377 120.946 121.223 0.165 0.000 2.334 56 L HA 0.493 4.828 4.340 -0.007 0.000 0.276 56 L C 0.928 177.842 176.870 0.074 0.000 1.014 56 L CA -0.301 54.598 54.840 0.099 0.000 0.815 56 L CB 1.825 43.929 42.059 0.074 0.000 1.268 56 L HN 0.034 nan 8.230 nan 0.000 0.428 57 A N 1.599 124.443 122.820 0.041 0.000 1.969 57 A HA -0.149 4.167 4.320 -0.007 0.000 0.218 57 A C 1.978 179.541 177.584 -0.035 0.000 1.169 57 A CA 1.540 53.584 52.037 0.013 0.000 0.635 57 A CB -0.449 18.560 19.000 0.014 0.000 0.810 57 A HN 0.940 nan 8.150 nan 0.000 0.445 58 E N -0.354 119.829 120.200 -0.029 0.000 2.204 58 E HA -0.214 4.131 4.350 -0.007 0.000 0.194 58 E C 0.729 177.270 176.600 -0.099 0.000 0.989 58 E CA 1.303 57.675 56.400 -0.047 0.000 0.824 58 E CB -0.355 29.334 29.700 -0.017 0.000 0.756 58 E HN 0.463 nan 8.360 nan 0.000 0.477 59 D N 1.352 121.676 120.400 -0.127 0.000 2.149 59 D HA -0.008 4.627 4.640 -0.007 0.000 0.201 59 D C 1.996 177.907 176.300 -0.648 0.000 0.972 59 D CA 1.481 55.330 54.000 -0.252 0.000 0.835 59 D CB -0.185 40.537 40.800 -0.130 0.000 0.966 59 D HN 0.343 nan 8.370 nan 0.000 0.476 60 A N 1.046 123.501 122.820 -0.609 0.000 1.933 60 A HA -0.022 4.294 4.320 -0.007 0.000 0.218 60 A C 2.280 179.659 177.584 -0.342 0.000 1.175 60 A CA 1.931 53.601 52.037 -0.612 0.000 0.628 60 A CB -0.536 18.395 19.000 -0.116 0.000 0.814 60 A HN 0.222 nan 8.150 nan 0.000 0.444 61 A N -0.128 122.558 122.820 -0.224 0.000 1.930 61 A HA 0.203 4.519 4.320 -0.007 0.000 0.217 61 A C 2.483 179.955 177.584 -0.187 0.000 1.175 61 A CA 1.898 53.847 52.037 -0.147 0.000 0.627 61 A CB -0.928 18.018 19.000 -0.090 0.000 0.815 61 A HN 0.985 nan 8.150 nan 0.000 0.443 62 A N -0.009 122.673 122.820 -0.230 0.000 1.877 62 A HA 0.159 4.475 4.320 -0.007 0.000 0.216 62 A C 2.517 179.803 177.584 -0.497 0.000 1.186 62 A CA 2.093 53.995 52.037 -0.225 0.000 0.620 62 A CB -1.064 17.884 19.000 -0.086 0.000 0.822 62 A HN 1.052 nan 8.150 nan 0.000 0.443 63 A N 0.028 122.381 122.820 -0.777 0.000 1.908 63 A HA -0.112 4.204 4.320 -0.007 0.000 0.218 63 A C 2.122 179.418 177.584 -0.480 0.000 1.181 63 A CA 1.577 52.945 52.037 -1.115 0.000 0.627 63 A CB -0.656 18.016 19.000 -0.548 0.000 0.818 63 A HN 0.518 nan 8.150 nan 0.000 0.445 64 I N -0.515 119.914 120.570 -0.236 0.000 2.163 64 I HA -0.261 3.904 4.170 -0.007 0.000 0.243 64 I C 2.264 178.321 176.117 -0.099 0.000 1.085 64 I CA 1.936 63.185 61.300 -0.085 0.000 1.347 64 I CB -0.507 37.469 38.000 -0.040 0.000 1.044 64 I HN 0.299 nan 8.210 nan 0.000 0.408 65 D N 0.823 121.146 120.400 -0.129 0.000 2.144 65 D HA -0.168 4.468 4.640 -0.007 0.000 0.199 65 D C 1.901 178.156 176.300 -0.076 0.000 0.984 65 D CA 1.245 55.196 54.000 -0.083 0.000 0.834 65 D CB 0.017 40.775 40.800 -0.070 0.000 0.955 65 D HN 0.252 nan 8.370 nan 0.000 0.465 66 N N -1.021 117.593 118.700 -0.143 0.000 2.409 66 N HA 0.006 4.742 4.740 -0.007 0.000 0.174 66 N C 1.267 176.746 175.510 -0.051 0.000 1.037 66 N CA 0.418 53.431 53.050 -0.062 0.000 0.898 66 N CB 0.215 38.730 38.487 0.048 0.000 1.010 66 N HN 0.252 nan 8.380 nan 0.000 0.445 67 M N 0.201 119.722 119.600 -0.131 0.000 2.516 67 M HA 0.080 4.555 4.480 -0.007 0.000 0.259 67 M C 0.577 176.881 176.300 0.006 0.000 1.146 67 M CA -0.004 55.252 55.300 -0.073 0.000 1.122 67 M CB -0.835 31.663 32.600 -0.170 0.000 1.341 67 M HN 0.041 nan 8.290 nan 0.000 0.478 68 N N 2.553 121.262 118.700 0.015 0.000 2.447 68 N HA -0.075 4.661 4.740 -0.007 0.000 0.263 68 N C -0.348 175.183 175.510 0.035 0.000 1.226 68 N CA 0.508 53.584 53.050 0.044 0.000 0.906 68 N CB 0.452 38.961 38.487 0.037 0.000 1.060 68 N HN 0.247 nan 8.380 nan 0.000 0.468 69 E N -0.325 119.903 120.200 0.047 0.000 3.286 69 E HA -0.229 4.117 4.350 -0.007 0.000 0.292 69 E C -0.396 176.223 176.600 0.032 0.000 0.928 69 E CA 0.525 56.949 56.400 0.040 0.000 0.982 69 E CB -1.522 28.197 29.700 0.032 0.000 1.500 69 E HN 0.746 nan 8.360 nan 0.000 0.441 70 S N 0.029 115.748 115.700 0.032 0.000 2.681 70 S HA 0.430 4.896 4.470 -0.007 0.000 0.270 70 S C 0.108 174.727 174.600 0.031 0.000 1.209 70 S CA -0.777 57.437 58.200 0.024 0.000 0.988 70 S CB 2.172 65.379 63.200 0.012 0.000 1.006 70 S HN 0.281 nan 8.310 nan 0.000 0.558 71 E N -0.334 119.881 120.200 0.026 0.000 2.179 71 E HA 0.549 4.895 4.350 -0.007 0.000 0.275 71 E C -1.809 174.816 176.600 0.042 0.000 0.945 71 E CA -0.827 55.594 56.400 0.034 0.000 0.792 71 E CB 1.135 30.847 29.700 0.021 0.000 1.125 71 E HN 0.516 nan 8.360 nan 0.000 0.397 72 L N 6.104 127.373 121.223 0.076 0.000 2.446 72 L HA 0.374 4.710 4.340 -0.007 0.000 0.268 72 L C -1.023 175.975 176.870 0.214 0.000 0.975 72 L CA -0.271 54.641 54.840 0.119 0.000 0.848 72 L CB 0.739 42.869 42.059 0.119 0.000 1.225 72 L HN 0.855 nan 8.230 nan 0.000 0.410 73 F N 5.683 125.646 119.950 0.021 0.000 3.027 73 F HA -0.134 4.389 4.527 -0.006 0.000 0.276 73 F C 1.458 177.272 175.800 0.023 0.000 0.967 73 F CA 1.645 59.659 58.000 0.023 0.000 0.929 73 F CB -0.615 38.403 39.000 0.031 0.000 0.873 73 F HN 0.974 nan 8.300 nan 0.000 0.787 74 G N 0.113 108.951 108.800 0.062 0.000 2.212 74 G HA2 -0.344 3.611 3.960 -0.007 0.000 0.266 74 G HA3 -0.344 3.611 3.960 -0.007 0.000 0.266 74 G C 0.409 175.361 174.900 0.087 0.000 0.978 74 G CA 0.323 45.458 45.100 0.058 0.000 0.632 74 G HN 0.468 nan 8.290 nan 0.000 0.537 75 R N 0.666 121.236 120.500 0.117 0.000 2.532 75 R HA 0.545 4.881 4.340 -0.007 0.000 0.295 75 R C -0.149 176.198 176.300 0.078 0.000 0.968 75 R CA -0.310 55.848 56.100 0.097 0.000 0.916 75 R CB 1.019 31.386 30.300 0.111 0.000 1.124 75 R HN 0.146 nan 8.270 nan 0.000 0.463 76 T N 4.570 119.162 114.554 0.064 0.000 2.851 76 T HA 0.327 4.673 4.350 -0.007 0.000 0.298 76 T C 0.858 175.596 174.700 0.064 0.000 0.977 76 T CA -0.271 61.863 62.100 0.056 0.000 1.126 76 T CB 0.220 69.116 68.868 0.048 0.000 0.916 76 T HN 0.466 nan 8.240 nan 0.000 0.529 77 I N 0.578 121.187 120.570 0.066 0.000 2.676 77 I HA 0.735 4.900 4.170 -0.007 0.000 0.309 77 I C -0.262 175.904 176.117 0.081 0.000 0.990 77 I CA -1.349 59.995 61.300 0.073 0.000 1.168 77 I CB 1.229 39.281 38.000 0.086 0.000 1.343 77 I HN 0.203 nan 8.210 nan 0.000 0.482 78 R N 4.260 124.814 120.500 0.090 0.000 2.310 78 R HA 0.640 4.975 4.340 -0.007 0.000 0.324 78 R C -1.227 175.161 176.300 0.147 0.000 0.955 78 R CA -0.859 55.317 56.100 0.128 0.000 0.830 78 R CB 1.597 32.007 30.300 0.183 0.000 1.154 78 R HN 0.587 nan 8.270 nan 0.000 0.458 79 V N 1.511 121.516 119.914 0.151 0.000 2.588 79 V HA 0.730 4.846 4.120 -0.007 0.000 0.304 79 V C 0.249 176.438 176.094 0.159 0.000 1.042 79 V CA -0.698 61.703 62.300 0.168 0.000 0.877 79 V CB 1.538 33.473 31.823 0.186 0.000 0.996 79 V HN 0.984 nan 8.190 nan 0.000 0.425 80 N N 2.891 121.707 118.700 0.193 0.000 2.823 80 N HA 0.721 5.457 4.740 -0.007 0.000 0.251 80 N C -0.937 174.668 175.510 0.158 0.000 1.392 80 N CA -0.843 52.293 53.050 0.144 0.000 0.864 80 N CB 1.031 nan 38.487 nan 0.000 1.481 80 N HN 0.619 nan 8.380 nan 0.000 0.508 81 L N 1.074 122.360 121.223 0.105 0.000 2.485 81 L HA 0.359 4.695 4.340 -0.007 0.000 0.275 81 L C 2.033 178.983 176.870 0.134 0.000 1.207 81 L CA 0.106 55.008 54.840 0.103 0.000 0.855 81 L CB 0.954 43.047 42.059 0.057 0.000 1.114 81 L HN 1.005 nan 8.230 nan 0.000 0.485 82 A N 4.101 127.023 122.820 0.170 0.000 2.066 82 A HA -0.029 4.287 4.320 -0.007 0.000 0.218 82 A C 0.732 178.357 177.584 0.070 0.000 1.157 82 A CA 1.145 53.305 52.037 0.204 0.000 0.670 82 A CB -0.157 nan 19.000 nan 0.000 0.804 82 A HN 0.800 nan 8.150 nan 0.000 0.453 83 K N 0.000 120.420 120.400 0.033 0.000 2.780 83 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 83 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 83 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543