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 2h61_1_D DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DNDGDGECDF QEFMAFVAMV TTACHEFFEH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.614 174.600 0.024 0.000 1.055 1 S CA 0.000 58.212 58.200 0.019 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 E N 0.082 120.296 120.200 0.023 0.000 2.208 2 E HA -0.009 4.341 4.350 0.001 0.000 0.193 2 E C 1.784 178.405 176.600 0.035 0.000 0.988 2 E CA 0.850 57.267 56.400 0.028 0.000 0.828 2 E CB -0.431 29.284 29.700 0.025 0.000 0.763 2 E HN 0.532 nan 8.360 nan 0.000 0.478 3 L N 1.700 122.942 121.223 0.031 0.000 2.017 3 L HA -0.161 4.180 4.340 0.001 0.000 0.208 3 L C 1.859 178.755 176.870 0.043 0.000 1.073 3 L CA 1.897 56.759 54.840 0.035 0.000 0.745 3 L CB -0.396 41.679 42.059 0.028 0.000 0.894 3 L HN 0.006 nan 8.230 nan 0.000 0.432 4 E N -0.715 119.508 120.200 0.039 0.000 2.107 4 E HA -0.198 4.153 4.350 0.001 0.000 0.191 4 E C 2.117 178.747 176.600 0.051 0.000 0.982 4 E CA 1.023 57.448 56.400 0.043 0.000 0.809 4 E CB -0.030 29.690 29.700 0.033 0.000 0.756 4 E HN 0.496 nan 8.360 nan 0.000 0.459 5 K N 0.621 121.049 120.400 0.047 0.000 2.063 5 K HA -0.152 4.168 4.320 0.001 0.000 0.208 5 K C 2.200 178.843 176.600 0.070 0.000 1.048 5 K CA 1.150 57.469 56.287 0.054 0.000 0.928 5 K CB -0.164 32.363 32.500 0.045 0.000 0.713 5 K HN 0.044 nan 8.250 nan 0.000 0.442 6 A N 1.361 124.223 122.820 0.070 0.000 1.883 6 A HA -0.204 4.117 4.320 0.001 0.000 0.217 6 A C 2.167 179.817 177.584 0.109 0.000 1.186 6 A CA 1.707 53.794 52.037 0.085 0.000 0.624 6 A CB -0.501 18.542 19.000 0.072 0.000 0.822 6 A HN 0.194 nan 8.150 nan 0.000 0.444 7 M N -0.813 118.848 119.600 0.102 0.000 2.086 7 M HA -0.144 4.336 4.480 0.001 0.000 0.261 7 M C 2.095 178.489 176.300 0.156 0.000 1.067 7 M CA 1.537 56.916 55.300 0.132 0.000 1.116 7 M CB -0.449 32.212 32.600 0.103 0.000 1.348 7 M HN 0.248 nan 8.290 nan 0.000 0.407 8 V N 0.298 120.282 119.914 0.117 0.000 2.343 8 V HA -0.267 3.854 4.120 0.001 0.000 0.247 8 V C 2.609 178.790 176.094 0.145 0.000 1.051 8 V CA 1.958 64.325 62.300 0.111 0.000 1.036 8 V CB -1.305 30.564 31.823 0.077 0.000 0.654 8 V HN 0.540 nan 8.190 nan 0.000 0.451 9 A N -0.151 122.755 122.820 0.143 0.000 1.908 9 A HA -0.172 4.148 4.320 0.001 0.000 0.218 9 A C 2.220 179.948 177.584 0.240 0.000 1.181 9 A CA 1.855 53.990 52.037 0.163 0.000 0.627 9 A CB -0.524 18.557 19.000 0.134 0.000 0.818 9 A HN 0.517 nan 8.150 nan 0.000 0.445 10 L N -0.765 120.629 121.223 0.285 0.000 2.046 10 L HA -0.171 4.170 4.340 0.001 0.000 0.208 10 L C 2.499 179.714 176.870 0.575 0.000 1.077 10 L CA 1.293 56.399 54.840 0.444 0.000 0.747 10 L CB -0.531 41.775 42.059 0.412 0.000 0.896 10 L HN 0.367 nan 8.230 nan 0.000 0.432 11 I N -0.028 120.812 120.570 0.450 0.000 2.226 11 I HA -0.310 3.861 4.170 0.001 0.000 0.245 11 I C 2.216 178.568 176.117 0.393 0.000 1.100 11 I CA 1.572 63.086 61.300 0.356 0.000 1.374 11 I CB -0.298 37.775 38.000 0.121 0.000 1.057 11 I HN 0.301 nan 8.210 nan 0.000 0.413 12 D N 0.387 120.958 120.400 0.284 0.000 2.097 12 D HA -0.191 4.449 4.640 0.001 0.000 0.195 12 D C 2.178 178.628 176.300 0.250 0.000 0.989 12 D CA 1.157 55.297 54.000 0.232 0.000 0.827 12 D CB 0.037 40.929 40.800 0.154 0.000 0.966 12 D HN 0.080 nan 8.370 nan 0.000 0.456 13 V N -0.398 119.679 119.914 0.271 0.000 2.548 13 V HA -0.090 4.031 4.120 0.001 0.000 0.249 13 V C 1.932 178.162 176.094 0.226 0.000 1.055 13 V CA 1.485 63.947 62.300 0.269 0.000 1.065 13 V CB -0.628 31.366 31.823 0.284 0.000 0.681 13 V HN 0.306 nan 8.190 nan 0.000 0.462 14 F N 1.235 121.181 119.950 -0.007 0.000 2.069 14 F HA -0.233 4.295 4.527 0.001 0.000 0.298 14 F C 2.217 177.917 175.800 -0.167 0.000 1.113 14 F CA 2.594 60.407 58.000 -0.313 0.000 1.214 14 F CB -0.586 38.255 39.000 -0.266 0.000 0.978 14 F HN 0.371 nan 8.300 nan 0.000 0.474 15 H N -0.624 118.511 119.070 0.109 0.000 2.421 15 H HA -0.176 4.381 4.556 0.001 0.000 0.298 15 H C 2.236 177.498 175.328 -0.110 0.000 1.087 15 H CA 1.647 57.680 56.048 -0.025 0.000 1.330 15 H CB -0.326 29.486 29.762 0.084 0.000 1.388 15 H HN 0.467 nan 8.280 nan 0.000 0.526 16 Q N -0.091 119.730 119.800 0.035 0.000 2.152 16 Q HA -0.236 4.105 4.340 0.001 0.000 0.206 16 Q C 1.014 176.782 176.000 -0.386 0.000 0.985 16 Q CA 1.803 57.516 55.803 -0.151 0.000 0.863 16 Q CB -0.016 28.645 28.738 -0.128 0.000 0.904 16 Q HN 0.601 nan 8.270 nan 0.000 0.422 17 Y N -0.538 119.646 120.300 -0.193 0.000 2.441 17 Y HA 0.041 4.592 4.550 0.001 0.000 0.288 17 Y C 2.804 178.518 175.900 -0.310 0.000 1.118 17 Y CA 0.821 58.784 58.100 -0.229 0.000 1.215 17 Y CB 0.038 38.361 38.460 -0.227 0.000 1.118 17 Y HN 0.284 nan 8.280 nan 0.000 0.547 18 S N -0.762 114.706 115.700 -0.385 0.000 2.423 18 S HA -0.080 4.391 4.470 0.001 0.000 0.231 18 S C 2.098 176.563 174.600 -0.225 0.000 1.014 18 S CA 1.108 59.037 58.200 -0.452 0.000 0.965 18 S CB -0.863 61.807 63.200 -0.882 0.000 0.785 18 S HN 0.390 nan 8.310 nan 0.000 0.495 19 G N 0.899 109.604 108.800 -0.160 0.000 2.920 19 G HA2 0.107 4.068 3.960 0.001 0.000 0.208 19 G HA3 0.107 4.068 3.960 0.001 0.000 0.208 19 G C 1.477 176.314 174.900 -0.104 0.000 1.159 19 G CA -0.280 44.757 45.100 -0.107 0.000 0.784 19 G HN 0.489 nan 8.290 nan 0.000 0.535 20 R N 0.137 120.568 120.500 -0.116 0.000 2.083 20 R HA 0.025 4.366 4.340 0.001 0.000 0.237 20 R C 0.360 176.618 176.300 -0.069 0.000 1.137 20 R CA 1.136 57.179 56.100 -0.096 0.000 0.951 20 R CB -0.023 30.220 30.300 -0.096 0.000 0.851 20 R HN 0.417 nan 8.270 nan 0.000 0.434 21 E N -1.884 118.277 120.200 -0.064 0.000 2.408 21 E HA 0.391 4.741 4.350 0.001 0.000 0.275 21 E C -0.108 176.465 176.600 -0.044 0.000 0.935 21 E CA -0.446 55.925 56.400 -0.047 0.000 0.775 21 E CB 1.887 31.566 29.700 -0.036 0.000 1.277 21 E HN 0.173 nan 8.360 nan 0.000 0.455 22 G N 2.054 110.835 108.800 -0.032 0.000 2.614 22 G HA2 -0.325 3.636 3.960 0.001 0.000 0.303 22 G HA3 -0.325 3.636 3.960 0.001 0.000 0.303 22 G C -0.104 174.781 174.900 -0.024 0.000 1.270 22 G CA 0.496 45.584 45.100 -0.021 0.000 0.988 22 G HN 0.693 nan 8.290 nan 0.000 0.551 23 D N 1.284 121.680 120.400 -0.008 0.000 2.451 23 D HA 0.138 4.779 4.640 0.001 0.000 0.254 23 D C 1.562 177.840 176.300 -0.036 0.000 1.204 23 D CA 0.252 54.255 54.000 0.005 0.000 0.896 23 D CB 0.503 41.333 40.800 0.051 0.000 1.136 23 D HN 0.454 nan 8.370 nan 0.000 0.499 24 K N 2.635 122.973 120.400 -0.104 0.000 2.487 24 K HA -0.037 4.284 4.320 0.001 0.000 0.192 24 K C 0.641 177.110 176.600 -0.219 0.000 1.027 24 K CA 0.363 56.538 56.287 -0.186 0.000 1.054 24 K CB 0.416 32.781 32.500 -0.226 0.000 0.824 24 K HN 0.505 nan 8.250 nan 0.000 0.510 25 H N 0.249 119.400 119.070 0.135 0.000 2.594 25 H HA 0.244 4.801 4.556 0.001 0.000 0.279 25 H C -0.287 175.222 175.328 0.302 0.000 1.042 25 H CA 0.098 56.295 56.048 0.249 0.000 1.177 25 H CB 0.624 30.532 29.762 0.244 0.000 1.524 25 H HN -0.009 nan 8.280 nan 0.000 0.537 26 K N 0.980 121.507 120.400 0.211 0.000 2.385 26 K HA 0.454 4.775 4.320 0.001 0.000 0.248 26 K C -0.670 175.904 176.600 -0.043 0.000 0.955 26 K CA -0.787 55.616 56.287 0.193 0.000 0.816 26 K CB 2.813 35.407 32.500 0.158 0.000 1.250 26 K HN -0.094 nan 8.250 nan 0.000 0.434 27 L N 3.654 124.840 121.223 -0.062 0.000 2.278 27 L HA 0.247 4.588 4.340 0.001 0.000 0.287 27 L C 0.524 177.374 176.870 -0.034 0.000 1.072 27 L CA -0.422 54.346 54.840 -0.121 0.000 0.819 27 L CB 0.197 42.179 42.059 -0.129 0.000 1.176 27 L HN 0.557 nan 8.230 nan 0.000 0.435 28 K N 2.968 123.344 120.400 -0.040 0.000 2.102 28 K HA 0.285 4.606 4.320 0.001 0.000 0.244 28 K C 0.404 176.985 176.600 -0.031 0.000 1.021 28 K CA -0.752 55.521 56.287 -0.023 0.000 0.913 28 K CB 1.180 33.668 32.500 -0.020 0.000 1.062 28 K HN 0.340 nan 8.250 nan 0.000 0.485 29 K N 0.347 120.731 120.400 -0.026 0.000 2.074 29 K HA -0.207 4.114 4.320 0.001 0.000 0.209 29 K C 2.297 178.879 176.600 -0.031 0.000 1.048 29 K CA 2.424 58.691 56.287 -0.033 0.000 0.926 29 K CB -0.280 32.204 32.500 -0.027 0.000 0.713 29 K HN 0.786 nan 8.250 nan 0.000 0.444 30 S N 0.911 116.599 115.700 -0.021 0.000 2.382 30 S HA -0.166 4.304 4.470 0.001 0.000 0.228 30 S C 1.810 176.409 174.600 -0.001 0.000 1.027 30 S CA 1.141 59.334 58.200 -0.011 0.000 0.991 30 S CB -0.247 62.949 63.200 -0.006 0.000 0.823 30 S HN 0.318 nan 8.310 nan 0.000 0.469 31 E N 0.923 121.119 120.200 -0.006 0.000 2.072 31 E HA -0.020 4.331 4.350 0.001 0.000 0.191 31 E C 2.046 178.631 176.600 -0.025 0.000 0.985 31 E CA 1.014 57.427 56.400 0.021 0.000 0.801 31 E CB -0.307 29.378 29.700 -0.025 0.000 0.750 31 E HN 0.425 nan 8.360 nan 0.000 0.452 32 L N 1.871 123.055 121.223 -0.064 0.000 2.046 32 L HA -0.184 4.156 4.340 0.001 0.000 0.208 32 L C 2.225 179.035 176.870 -0.098 0.000 1.077 32 L CA 1.852 56.636 54.840 -0.095 0.000 0.747 32 L CB -0.288 41.712 42.059 -0.098 0.000 0.896 32 L HN -0.083 nan 8.230 nan 0.000 0.432 33 K N -0.378 119.982 120.400 -0.067 0.000 2.026 33 K HA -0.232 4.088 4.320 0.001 0.000 0.208 33 K C 1.920 178.484 176.600 -0.060 0.000 1.048 33 K CA 2.036 58.291 56.287 -0.052 0.000 0.929 33 K CB -0.185 32.297 32.500 -0.030 0.000 0.713 33 K HN 0.515 nan 8.250 nan 0.000 0.439 34 E N 0.914 121.088 120.200 -0.044 0.000 2.072 34 E HA -0.191 4.160 4.350 0.001 0.000 0.191 34 E C 2.124 178.566 176.600 -0.264 0.000 0.985 34 E CA 1.121 57.512 56.400 -0.014 0.000 0.801 34 E CB -0.149 29.659 29.700 0.180 0.000 0.750 34 E HN 0.303 nan 8.360 nan 0.000 0.452 35 L N 0.998 121.854 121.223 -0.612 0.000 1.989 35 L HA -0.234 4.107 4.340 0.001 0.000 0.211 35 L C 2.262 178.918 176.870 -0.357 0.000 1.071 35 L CA 1.445 55.694 54.840 -0.985 0.000 0.749 35 L CB -0.131 41.497 42.059 -0.719 0.000 0.890 35 L HN 0.143 nan 8.230 nan 0.000 0.431 36 I N -0.146 120.341 120.570 -0.138 0.000 2.226 36 I HA -0.327 3.844 4.170 0.001 0.000 0.245 36 I C 2.099 178.192 176.117 -0.040 0.000 1.100 36 I CA 1.895 63.194 61.300 -0.000 0.000 1.374 36 I CB -0.447 37.587 38.000 0.057 0.000 1.057 36 I HN 0.400 nan 8.210 nan 0.000 0.413 37 N N 0.459 119.122 118.700 -0.061 0.000 2.216 37 N HA -0.126 4.614 4.740 0.001 0.000 0.183 37 N C 1.411 176.891 175.510 -0.049 0.000 1.017 37 N CA 0.884 53.908 53.050 -0.044 0.000 0.861 37 N CB 0.024 38.495 38.487 -0.027 0.000 0.986 37 N HN 0.326 nan 8.380 nan 0.000 0.428 38 N N 0.397 119.067 118.700 -0.050 0.000 2.402 38 N HA -0.009 4.732 4.740 0.001 0.000 0.174 38 N C 0.804 176.306 175.510 -0.014 0.000 1.027 38 N CA 0.806 53.856 53.050 -0.000 0.000 0.891 38 N CB 0.262 38.817 38.487 0.113 0.000 1.016 38 N HN 0.208 nan 8.380 nan 0.000 0.439 39 E N -0.209 119.952 120.200 -0.065 0.000 2.490 39 E HA 0.250 4.601 4.350 0.001 0.000 0.209 39 E C 0.572 177.124 176.600 -0.081 0.000 0.971 39 E CA 0.075 56.451 56.400 -0.041 0.000 0.988 39 E CB 0.979 30.662 29.700 -0.028 0.000 1.029 39 E HN 0.242 nan 8.360 nan 0.000 0.496 40 L N 1.457 122.626 121.223 -0.090 0.000 3.289 40 L HA 0.139 4.480 4.340 0.001 0.000 0.291 40 L C 1.458 178.262 176.870 -0.110 0.000 1.279 40 L CA 0.053 54.825 54.840 -0.114 0.000 1.025 40 L CB 0.448 42.497 42.059 -0.017 0.000 1.413 40 L HN -0.051 nan 8.230 nan 0.000 0.593 41 S N -2.230 113.356 115.700 -0.189 0.000 2.469 41 S HA -0.169 4.302 4.470 0.001 0.000 0.238 41 S C 1.421 175.797 174.600 -0.373 0.000 0.998 41 S CA 1.063 59.097 58.200 -0.278 0.000 0.957 41 S CB -0.329 62.658 63.200 -0.354 0.000 0.764 41 S HN 0.567 nan 8.310 nan 0.000 0.514 42 H N -0.624 118.440 119.070 -0.011 0.000 2.520 42 H HA 0.341 4.898 4.556 0.001 0.000 0.279 42 H C 1.012 176.572 175.328 0.387 0.000 0.990 42 H CA 0.909 57.031 56.048 0.124 0.000 1.288 42 H CB 0.015 29.837 29.762 0.100 0.000 1.446 42 H HN 0.384 nan 8.280 nan 0.000 0.538 43 F N 0.046 120.016 119.950 0.034 0.000 2.582 43 F HA 0.306 4.833 4.527 0.001 0.000 0.290 43 F C 0.367 176.146 175.800 -0.035 0.000 1.115 43 F CA 0.116 58.106 58.000 -0.016 0.000 1.445 43 F CB 0.059 39.043 39.000 -0.027 0.000 1.126 43 F HN -0.075 nan 8.300 nan 0.000 0.574 44 L N -0.174 121.140 121.223 0.153 0.000 2.388 44 L HA 0.361 4.702 4.340 0.001 0.000 0.264 44 L C 0.159 177.053 176.870 0.039 0.000 0.998 44 L CA -1.133 53.758 54.840 0.085 0.000 0.817 44 L CB 1.865 43.988 42.059 0.105 0.000 1.338 44 L HN -0.271 nan 8.230 nan 0.000 0.414 45 E N 2.249 122.466 120.200 0.028 0.000 2.529 45 E HA -0.079 4.271 4.350 0.001 0.000 0.259 45 E C -0.196 176.408 176.600 0.006 0.000 0.966 45 E CA 0.400 56.807 56.400 0.010 0.000 0.937 45 E CB 0.747 30.453 29.700 0.011 0.000 0.923 45 E HN 0.462 nan 8.360 nan 0.000 0.468 46 E N 2.933 123.128 120.200 -0.009 0.000 2.452 46 E HA -0.033 4.317 4.350 0.001 0.000 0.261 46 E C -0.327 176.270 176.600 -0.005 0.000 0.987 46 E CA -0.081 56.311 56.400 -0.012 0.000 0.926 46 E CB 0.451 30.139 29.700 -0.020 0.000 0.934 46 E HN 0.347 nan 8.360 nan 0.000 0.452 47 I N 5.441 126.008 120.570 -0.006 0.000 2.312 47 I HA 0.071 4.242 4.170 0.001 0.000 0.291 47 I C 0.771 176.883 176.117 -0.008 0.000 1.031 47 I CA 0.121 61.417 61.300 -0.006 0.000 1.293 47 I CB 0.779 38.772 38.000 -0.010 0.000 1.403 47 I HN 0.497 nan 8.210 nan 0.000 0.484 48 K N 5.017 125.413 120.400 -0.007 0.000 2.413 48 K HA 0.271 4.592 4.320 0.001 0.000 0.204 48 K C -0.412 176.184 176.600 -0.006 0.000 1.041 48 K CA -0.035 56.248 56.287 -0.006 0.000 1.082 48 K CB 0.710 33.207 32.500 -0.006 0.000 0.871 48 K HN 0.471 nan 8.250 nan 0.000 0.535 49 E N 0.754 120.949 120.200 -0.007 0.000 2.290 49 E HA 0.025 4.376 4.350 0.001 0.000 0.274 49 E C -0.174 176.420 176.600 -0.010 0.000 0.889 49 E CA -0.293 56.103 56.400 -0.007 0.000 0.760 49 E CB 2.066 31.762 29.700 -0.006 0.000 1.206 49 E HN -0.110 nan 8.360 nan 0.000 0.419 50 Q N 2.161 121.955 119.800 -0.010 0.000 2.173 50 Q HA -0.246 4.094 4.340 0.001 0.000 0.208 50 Q C 1.604 177.597 176.000 -0.013 0.000 0.989 50 Q CA 2.079 57.875 55.803 -0.011 0.000 0.872 50 Q CB 0.105 28.838 28.738 -0.010 0.000 0.909 50 Q HN 0.623 nan 8.270 nan 0.000 0.420 51 E N -1.027 119.167 120.200 -0.010 0.000 2.118 51 E HA -0.157 4.193 4.350 0.001 0.000 0.195 51 E C 1.763 178.355 176.600 -0.013 0.000 0.992 51 E CA 1.493 57.886 56.400 -0.010 0.000 0.804 51 E CB 0.087 29.782 29.700 -0.008 0.000 0.741 51 E HN 0.344 nan 8.360 nan 0.000 0.458 52 V N 0.439 120.346 119.914 -0.013 0.000 2.379 52 V HA -0.207 3.914 4.120 0.001 0.000 0.245 52 V C 2.515 178.595 176.094 -0.022 0.000 1.044 52 V CA 1.132 63.424 62.300 -0.014 0.000 1.036 52 V CB -0.165 31.652 31.823 -0.009 0.000 0.664 52 V HN 0.142 nan 8.190 nan 0.000 0.453 53 V N 0.483 120.382 119.914 -0.025 0.000 2.252 53 V HA -0.316 3.804 4.120 0.001 0.000 0.249 53 V C 2.309 178.380 176.094 -0.038 0.000 1.056 53 V CA 2.393 64.672 62.300 -0.035 0.000 1.022 53 V CB -0.800 31.005 31.823 -0.029 0.000 0.641 53 V HN 0.564 nan 8.190 nan 0.000 0.445 54 D N -0.307 120.076 120.400 -0.028 0.000 2.149 54 D HA -0.192 4.448 4.640 0.001 0.000 0.198 54 D C 2.154 178.436 176.300 -0.029 0.000 0.990 54 D CA 1.513 55.498 54.000 -0.026 0.000 0.839 54 D CB -0.222 40.567 40.800 -0.018 0.000 0.948 54 D HN 0.450 nan 8.370 nan 0.000 0.460 55 K N 0.635 121.019 120.400 -0.027 0.000 2.062 55 K HA -0.068 4.252 4.320 0.001 0.000 0.205 55 K C 2.032 178.610 176.600 -0.037 0.000 1.051 55 K CA 0.529 56.801 56.287 -0.025 0.000 0.941 55 K CB 0.128 32.618 32.500 -0.016 0.000 0.719 55 K HN -0.087 nan 8.250 nan 0.000 0.440 56 V N 1.349 121.231 119.914 -0.053 0.000 2.295 56 V HA -0.272 3.849 4.120 0.001 0.000 0.246 56 V C 2.382 178.406 176.094 -0.118 0.000 1.049 56 V CA 1.944 64.188 62.300 -0.093 0.000 1.024 56 V CB -0.404 31.346 31.823 -0.121 0.000 0.648 56 V HN 0.444 nan 8.190 nan 0.000 0.447 57 M N 0.292 119.836 119.600 -0.094 0.000 2.175 57 M HA -0.124 4.357 4.480 0.001 0.000 0.264 57 M C 1.952 178.221 176.300 -0.052 0.000 1.063 57 M CA 1.745 56.997 55.300 -0.081 0.000 1.119 57 M CB -0.570 31.995 32.600 -0.058 0.000 1.377 57 M HN 0.350 nan 8.290 nan 0.000 0.415 58 E N -0.991 119.186 120.200 -0.039 0.000 2.118 58 E HA -0.178 4.172 4.350 0.001 0.000 0.195 58 E C 1.766 178.352 176.600 -0.023 0.000 0.992 58 E CA 1.888 58.273 56.400 -0.024 0.000 0.804 58 E CB -0.230 29.459 29.700 -0.018 0.000 0.741 58 E HN 0.556 nan 8.360 nan 0.000 0.458 59 T N 1.008 115.544 114.554 -0.030 0.000 2.777 59 T HA -0.062 4.289 4.350 0.001 0.000 0.266 59 T C 1.823 176.510 174.700 -0.023 0.000 1.040 59 T CA 0.763 62.850 62.100 -0.021 0.000 1.141 59 T CB -0.026 68.832 68.868 -0.018 0.000 0.868 59 T HN 0.100 nan 8.240 nan 0.000 0.444 60 L N 0.585 121.777 121.223 -0.052 0.000 2.270 60 L HA 0.139 4.480 4.340 0.001 0.000 0.210 60 L C 1.078 177.939 176.870 -0.015 0.000 1.104 60 L CA 0.441 55.253 54.840 -0.046 0.000 0.804 60 L CB -0.275 41.708 42.059 -0.126 0.000 0.937 60 L HN 0.135 nan 8.230 nan 0.000 0.450 61 D N 0.599 120.990 120.400 -0.015 0.000 2.551 61 D HA -0.000 4.640 4.640 0.001 0.000 0.223 61 D C 0.900 177.204 176.300 0.008 0.000 1.144 61 D CA 0.123 54.125 54.000 0.003 0.000 1.025 61 D CB -0.087 40.713 40.800 0.000 0.000 1.085 61 D HN 0.143 nan 8.370 nan 0.000 0.506 62 N N 1.006 119.713 118.700 0.012 0.000 2.244 62 N HA -0.147 4.594 4.740 0.001 0.000 0.183 62 N C 0.881 176.399 175.510 0.014 0.000 1.016 62 N CA 1.045 54.101 53.050 0.011 0.000 0.866 62 N CB 0.185 38.679 38.487 0.011 0.000 0.980 62 N HN 0.414 nan 8.380 nan 0.000 0.430 63 D N -0.498 119.914 120.400 0.019 0.000 2.339 63 D HA 0.091 4.732 4.640 0.001 0.000 0.217 63 D C 1.105 177.416 176.300 0.019 0.000 1.050 63 D CA 0.196 54.208 54.000 0.020 0.000 0.856 63 D CB -0.324 40.492 40.800 0.026 0.000 0.922 63 D HN 0.165 nan 8.370 nan 0.000 0.518 64 G N 1.907 110.716 108.800 0.016 0.000 2.198 64 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 64 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 64 G C 0.529 175.438 174.900 0.015 0.000 1.025 64 G CA 0.571 45.679 45.100 0.013 0.000 0.769 64 G HN 0.572 nan 8.290 nan 0.000 0.507 65 D N -0.497 119.916 120.400 0.021 0.000 2.340 65 D HA 0.328 4.969 4.640 0.001 0.000 0.220 65 D C 1.810 178.123 176.300 0.022 0.000 1.039 65 D CA 0.568 54.583 54.000 0.024 0.000 0.866 65 D CB -0.594 40.226 40.800 0.034 0.000 0.913 65 D HN 1.535 nan 8.370 nan 0.000 0.523 66 G N -0.238 108.572 108.800 0.016 0.000 2.179 66 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 66 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 66 G C 0.050 174.958 174.900 0.012 0.000 0.977 66 G CA 0.385 45.491 45.100 0.010 0.000 0.641 66 G HN 0.498 nan 8.290 nan 0.000 0.533 67 E N -1.385 118.830 120.200 0.026 0.000 2.410 67 E HA 0.534 4.885 4.350 0.001 0.000 0.269 67 E C -0.723 175.911 176.600 0.057 0.000 0.937 67 E CA -0.626 55.795 56.400 0.035 0.000 0.793 67 E CB 2.148 31.876 29.700 0.046 0.000 1.314 67 E HN 0.286 nan 8.360 nan 0.000 0.447 68 C N 2.830 122.179 119.300 0.082 0.000 2.239 68 C HA 0.304 4.765 4.460 0.001 0.000 0.325 68 C C -0.144 175.004 174.990 0.263 0.000 1.231 68 C CA -0.534 58.568 59.018 0.140 0.000 1.652 68 C CB -1.445 26.373 27.740 0.131 0.000 2.284 68 C HN 0.696 nan 8.230 nan 0.000 0.499 69 D N 3.097 123.630 120.400 0.222 0.000 2.469 69 D HA 0.101 4.741 4.640 0.001 0.000 0.278 69 D C 0.726 177.118 176.300 0.155 0.000 1.231 69 D CA -0.738 53.428 54.000 0.276 0.000 1.075 69 D CB 0.043 40.950 40.800 0.178 0.000 1.121 69 D HN 0.407 nan 8.370 nan 0.000 0.571 70 F N -0.538 119.263 119.950 -0.249 0.000 2.234 70 F HA -0.038 4.490 4.527 0.001 0.000 0.296 70 F C 2.544 178.243 175.800 -0.168 0.000 1.089 70 F CA 1.364 58.984 58.000 -0.633 0.000 1.343 70 F CB -0.125 38.413 39.000 -0.770 0.000 1.040 70 F HN 0.407 nan 8.300 nan 0.000 0.498 71 Q N 0.434 120.223 119.800 -0.018 0.000 2.077 71 Q HA -0.283 4.057 4.340 0.001 0.000 0.206 71 Q C 1.972 177.924 176.000 -0.079 0.000 0.989 71 Q CA 2.471 58.249 55.803 -0.042 0.000 0.853 71 Q CB -0.214 28.543 28.738 0.031 0.000 0.907 71 Q HN 0.572 nan 8.270 nan 0.000 0.418 72 E N -0.477 119.715 120.200 -0.013 0.000 2.106 72 E HA -0.165 4.186 4.350 0.001 0.000 0.192 72 E C 1.689 178.315 176.600 0.043 0.000 0.984 72 E CA 0.966 57.379 56.400 0.021 0.000 0.806 72 E CB -0.216 29.520 29.700 0.059 0.000 0.750 72 E HN 0.369 nan 8.360 nan 0.000 0.458 73 F N 1.201 121.077 119.950 -0.124 0.000 2.171 73 F HA -0.205 4.322 4.527 0.001 0.000 0.300 73 F C 2.030 177.736 175.800 -0.156 0.000 1.090 73 F CA 1.171 59.132 58.000 -0.065 0.000 1.293 73 F CB 0.014 38.941 39.000 -0.121 0.000 1.013 73 F HN -0.039 nan 8.300 nan 0.000 0.486 74 M N 0.425 119.750 119.600 -0.459 0.000 2.159 74 M HA -0.111 4.370 4.480 0.001 0.000 0.263 74 M C 2.519 178.647 176.300 -0.287 0.000 1.063 74 M CA 1.584 56.605 55.300 -0.465 0.000 1.110 74 M CB -1.970 30.408 32.600 -0.371 0.000 1.374 74 M HN 0.311 nan 8.290 nan 0.000 0.411 75 A N -0.581 122.142 122.820 -0.162 0.000 1.930 75 A HA -0.182 4.139 4.320 0.001 0.000 0.217 75 A C 2.069 179.629 177.584 -0.039 0.000 1.175 75 A CA 1.173 53.162 52.037 -0.080 0.000 0.627 75 A CB -0.969 18.015 19.000 -0.028 0.000 0.815 75 A HN 0.426 nan 8.150 nan 0.000 0.443 76 F N 0.929 120.748 119.950 -0.218 0.000 2.102 76 F HA -0.134 4.394 4.527 0.001 0.000 0.298 76 F C 2.202 177.847 175.800 -0.259 0.000 1.105 76 F CA 1.764 59.642 58.000 -0.203 0.000 1.239 76 F CB -0.639 38.250 39.000 -0.186 0.000 0.991 76 F HN 0.019 nan 8.300 nan 0.000 0.474 77 V N 0.793 120.369 119.914 -0.563 0.000 2.332 77 V HA -0.320 3.801 4.120 0.001 0.000 0.248 77 V C 2.810 178.695 176.094 -0.349 0.000 1.055 77 V CA 1.896 63.831 62.300 -0.607 0.000 1.038 77 V CB -1.672 29.790 31.823 -0.601 0.000 0.651 77 V HN 0.500 nan 8.190 nan 0.000 0.450 78 A N -0.613 122.058 122.820 -0.249 0.000 1.902 78 A HA -0.240 4.081 4.320 0.001 0.000 0.217 78 A C 2.223 179.728 177.584 -0.132 0.000 1.181 78 A CA 2.226 54.169 52.037 -0.158 0.000 0.623 78 A CB -0.467 18.460 19.000 -0.121 0.000 0.818 78 A HN 0.517 nan 8.150 nan 0.000 0.443 79 M N -0.757 118.767 119.600 -0.127 0.000 2.086 79 M HA -0.143 4.338 4.480 0.001 0.000 0.261 79 M C 2.096 178.325 176.300 -0.119 0.000 1.067 79 M CA 1.618 56.868 55.300 -0.084 0.000 1.116 79 M CB -0.550 32.042 32.600 -0.013 0.000 1.348 79 M HN 0.234 nan 8.290 nan 0.000 0.407 80 V N -0.086 119.689 119.914 -0.231 0.000 2.307 80 V HA -0.234 3.886 4.120 0.001 0.000 0.245 80 V C 2.355 178.384 176.094 -0.110 0.000 1.045 80 V CA 2.279 64.455 62.300 -0.207 0.000 1.024 80 V CB -1.190 30.411 31.823 -0.370 0.000 0.651 80 V HN 0.507 nan 8.190 nan 0.000 0.449 81 T N -0.294 114.199 114.554 -0.102 0.000 2.665 81 T HA -0.254 4.097 4.350 0.001 0.000 0.268 81 T C 1.960 176.652 174.700 -0.012 0.000 1.035 81 T CA 2.268 64.351 62.100 -0.028 0.000 1.151 81 T CB -0.488 68.358 68.868 -0.037 0.000 0.862 81 T HN 0.545 nan 8.240 nan 0.000 0.438 82 T N 1.867 116.398 114.554 -0.039 0.000 2.684 82 T HA -0.104 4.247 4.350 0.001 0.000 0.267 82 T C 2.373 177.079 174.700 0.011 0.000 1.036 82 T CA 1.344 63.441 62.100 -0.005 0.000 1.148 82 T CB -0.677 68.173 68.868 -0.030 0.000 0.863 82 T HN 0.470 nan 8.240 nan 0.000 0.436 83 A N 0.564 123.357 122.820 -0.046 0.000 1.873 83 A HA -0.207 4.114 4.320 0.001 0.000 0.218 83 A C 2.755 180.256 177.584 -0.138 0.000 1.193 83 A CA 1.989 53.977 52.037 -0.082 0.000 0.629 83 A CB -1.547 17.395 19.000 -0.097 0.000 0.826 83 A HN 0.662 nan 8.150 nan 0.000 0.447 84 C N -0.901 118.283 119.300 -0.194 0.000 2.413 84 C HA -0.194 4.267 4.460 0.001 0.000 0.276 84 C C 2.673 177.529 174.990 -0.223 0.000 1.248 84 C CA 1.591 60.422 59.018 -0.311 0.000 1.742 84 C CB -1.521 26.005 27.740 -0.358 0.000 2.017 84 C HN 0.749 nan 8.230 nan 0.000 0.481 85 H N -0.221 118.792 119.070 -0.094 0.000 2.456 85 H HA -0.127 4.430 4.556 0.001 0.000 0.296 85 H C 2.026 177.332 175.328 -0.038 0.000 1.079 85 H CA 2.028 58.094 56.048 0.029 0.000 1.322 85 H CB -0.100 29.691 29.762 0.048 0.000 1.388 85 H HN 0.508 nan 8.280 nan 0.000 0.538 86 E N 0.403 120.542 120.200 -0.101 0.000 2.051 86 E HA -0.165 4.186 4.350 0.001 0.000 0.192 86 E C 2.089 178.551 176.600 -0.231 0.000 0.991 86 E CA 1.018 57.326 56.400 -0.154 0.000 0.799 86 E CB -0.729 28.922 29.700 -0.081 0.000 0.748 86 E HN 0.497 nan 8.360 nan 0.000 0.449 87 F N -0.535 119.151 119.950 -0.441 0.000 2.225 87 F HA -0.238 4.290 4.527 0.001 0.000 0.302 87 F C 0.995 176.563 175.800 -0.388 0.000 1.068 87 F CA 1.028 58.722 58.000 -0.510 0.000 1.327 87 F CB 0.056 38.617 39.000 -0.732 0.000 1.043 87 F HN 0.033 nan 8.300 nan 0.000 0.506 88 F N 0.234 120.027 119.950 -0.262 0.000 2.695 88 F HA 0.210 4.737 4.527 0.001 0.000 0.303 88 F C 0.423 176.086 175.800 -0.227 0.000 1.091 88 F CA -0.427 57.419 58.000 -0.256 0.000 1.300 88 F CB -0.457 38.455 39.000 -0.147 0.000 1.071 88 F HN -0.198 nan 8.300 nan 0.000 0.578 89 E N 0.789 120.866 120.200 -0.206 0.000 2.109 89 E HA 0.234 4.585 4.350 0.001 0.000 0.278 89 E C -0.173 176.277 176.600 -0.251 0.000 0.954 89 E CA -0.025 56.265 56.400 -0.183 0.000 0.779 89 E CB 1.290 30.855 29.700 -0.227 0.000 1.093 89 E HN 0.284 nan 8.360 nan 0.000 0.401 90 H N 0.000 119.006 119.070 -0.106 0.000 2.539 90 H HA 0.000 4.557 4.556 0.001 0.000 0.296 90 H CA 0.000 55.991 56.048 -0.094 0.000 1.023 90 H CB 0.000 29.699 29.762 -0.105 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496