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 3kp7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVRRIEDHIS FLEKFINDVN TLTAKLLKDL QTEYGISAEQ SHVLNMLSIE DATA SEQUENCE ALTVGQITEK QGVNKAAVSR RVKKLLNAEL VKLXXXXXXX XXXXKIIKLS DATA SEQUENCE NKGKKYIKER KAIMSHIASD MTSDFDSKEI EKVRQVLEII DYRIQSYTSK DATA SEQUENCE L 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 V N -0.923 118.998 119.914 0.013 0.000 2.667 2 V HA 0.026 4.145 4.120 -0.000 0.000 0.252 2 V C 1.890 177.989 176.094 0.009 0.000 1.065 2 V CA 1.933 64.242 62.300 0.014 0.000 1.083 2 V CB -1.069 30.761 31.823 0.011 0.000 0.692 2 V HN 0.515 nan 8.190 nan 0.000 0.468 3 R N -0.577 119.923 120.500 0.001 0.000 2.275 3 R HA 0.176 4.515 4.340 -0.000 0.000 0.199 3 R C 2.409 178.693 176.300 -0.026 0.000 0.989 3 R CA 0.158 56.252 56.100 -0.009 0.000 1.016 3 R CB -0.180 30.113 30.300 -0.012 0.000 0.918 3 R HN 0.328 nan 8.270 nan 0.000 0.473 4 R N 0.644 121.131 120.500 -0.022 0.000 2.090 4 R HA 0.111 4.451 4.340 -0.000 0.000 0.219 4 R C 1.895 178.177 176.300 -0.030 0.000 1.100 4 R CA 0.755 56.819 56.100 -0.060 0.000 0.991 4 R CB -0.038 30.250 30.300 -0.020 0.000 0.893 4 R HN 0.118 nan 8.270 nan 0.000 0.443 5 I N 1.349 121.953 120.570 0.057 0.000 2.394 5 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 5 I C 1.885 178.052 176.117 0.084 0.000 1.136 5 I CA 1.138 62.508 61.300 0.117 0.000 1.425 5 I CB -0.634 37.415 38.000 0.081 0.000 1.079 5 I HN 0.226 nan 8.210 nan 0.000 0.425 6 E N 0.177 120.397 120.200 0.035 0.000 2.072 6 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 6 E C 1.864 178.480 176.600 0.025 0.000 0.985 6 E CA 1.182 57.599 56.400 0.027 0.000 0.801 6 E CB -0.084 29.623 29.700 0.011 0.000 0.750 6 E HN 0.447 nan 8.360 nan 0.000 0.452 7 D N 0.164 120.549 120.400 -0.024 0.000 2.149 7 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 7 D C 1.753 178.057 176.300 0.007 0.000 0.990 7 D CA 1.046 55.014 54.000 -0.054 0.000 0.839 7 D CB 0.126 40.822 40.800 -0.172 0.000 0.948 7 D HN 0.264 nan 8.370 nan 0.000 0.460 8 H N 0.557 119.676 119.070 0.082 0.000 2.326 8 H HA -0.033 4.522 4.556 -0.000 0.000 0.301 8 H C 2.543 177.955 175.328 0.139 0.000 1.081 8 H CA 0.741 56.859 56.048 0.117 0.000 1.334 8 H CB -0.310 29.486 29.762 0.058 0.000 1.385 8 H HN 0.285 nan 8.280 nan 0.000 0.504 9 I N 0.107 120.795 120.570 0.198 0.000 2.163 9 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 9 I C 2.573 178.742 176.117 0.086 0.000 1.085 9 I CA 1.087 62.453 61.300 0.110 0.000 1.347 9 I CB -0.247 37.790 38.000 0.062 0.000 1.044 9 I HN 0.066 nan 8.210 nan 0.000 0.408 10 S N 0.510 116.263 115.700 0.087 0.000 2.359 10 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 10 S C 1.899 176.539 174.600 0.066 0.000 1.035 10 S CA 1.581 59.819 58.200 0.063 0.000 1.018 10 S CB -0.473 62.764 63.200 0.061 0.000 0.876 10 S HN 0.446 nan 8.310 nan 0.000 0.448 11 F N 2.224 122.207 119.950 0.055 0.000 2.095 11 F HA -0.130 4.396 4.527 -0.000 0.000 0.298 11 F C 1.917 177.787 175.800 0.116 0.000 1.104 11 F CA 1.190 59.239 58.000 0.080 0.000 1.232 11 F CB -0.644 38.404 39.000 0.080 0.000 0.987 11 F HN 0.162 nan 8.300 nan 0.000 0.475 12 L N 0.782 121.952 121.223 -0.087 0.000 2.042 12 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 12 L C 2.234 179.040 176.870 -0.106 0.000 1.076 12 L CA 2.067 56.841 54.840 -0.110 0.000 0.749 12 L CB -0.891 41.200 42.059 0.054 0.000 0.893 12 L HN 0.255 nan 8.230 nan 0.000 0.432 13 E N -0.761 119.398 120.200 -0.070 0.000 2.072 13 E HA -0.259 4.090 4.350 -0.000 0.000 0.191 13 E C 2.145 178.690 176.600 -0.092 0.000 0.985 13 E CA 1.167 57.534 56.400 -0.055 0.000 0.801 13 E CB -0.118 29.565 29.700 -0.029 0.000 0.750 13 E HN 0.420 nan 8.360 nan 0.000 0.452 14 K N 0.317 120.637 120.400 -0.133 0.000 2.097 14 K HA -0.182 4.137 4.320 -0.000 0.000 0.206 14 K C 1.929 178.421 176.600 -0.181 0.000 1.049 14 K CA 1.010 57.215 56.287 -0.137 0.000 0.933 14 K CB -0.138 32.294 32.500 -0.114 0.000 0.717 14 K HN 0.048 nan 8.250 nan 0.000 0.442 15 F N 1.365 121.039 119.950 -0.460 0.000 2.113 15 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 15 F C 1.755 177.437 175.800 -0.197 0.000 1.103 15 F CA 1.337 59.104 58.000 -0.388 0.000 1.248 15 F CB -0.124 38.544 39.000 -0.552 0.000 0.999 15 F HN -0.047 nan 8.300 nan 0.000 0.475 16 I N 0.490 121.018 120.570 -0.071 0.000 2.163 16 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 16 I C 2.091 178.110 176.117 -0.164 0.000 1.085 16 I CA 1.443 62.685 61.300 -0.096 0.000 1.347 16 I CB -0.597 37.395 38.000 -0.014 0.000 1.044 16 I HN 0.184 nan 8.210 nan 0.000 0.408 17 N N 0.736 119.355 118.700 -0.134 0.000 2.120 17 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 17 N C 1.432 176.851 175.510 -0.151 0.000 1.024 17 N CA 1.400 54.380 53.050 -0.117 0.000 0.852 17 N CB -0.521 37.916 38.487 -0.083 0.000 1.003 17 N HN 0.342 nan 8.380 nan 0.000 0.424 18 D N 0.518 120.793 120.400 -0.208 0.000 2.117 18 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 18 D C 2.078 178.222 176.300 -0.260 0.000 0.987 18 D CA 0.539 54.407 54.000 -0.219 0.000 0.829 18 D CB -0.228 40.430 40.800 -0.238 0.000 0.961 18 D HN 0.035 nan 8.370 nan 0.000 0.460 19 V N 1.745 121.430 119.914 -0.381 0.000 2.358 19 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 19 V C 2.046 178.041 176.094 -0.166 0.000 1.047 19 V CA 1.401 63.514 62.300 -0.312 0.000 1.035 19 V CB -0.440 31.174 31.823 -0.347 0.000 0.658 19 V HN 0.149 nan 8.190 nan 0.000 0.452 20 N N 0.150 118.766 118.700 -0.141 0.000 2.166 20 N HA -0.130 4.609 4.740 -0.000 0.000 0.186 20 N C 1.913 177.387 175.510 -0.060 0.000 1.019 20 N CA 1.919 54.918 53.050 -0.085 0.000 0.856 20 N CB -0.652 37.788 38.487 -0.080 0.000 0.993 20 N HN 0.465 nan 8.380 nan 0.000 0.426 21 T N 1.982 116.492 114.554 -0.073 0.000 2.674 21 T HA -0.109 4.240 4.350 -0.000 0.000 0.265 21 T C 1.988 176.663 174.700 -0.042 0.000 1.039 21 T CA 0.751 62.822 62.100 -0.049 0.000 1.150 21 T CB -0.461 68.373 68.868 -0.055 0.000 0.864 21 T HN 0.092 nan 8.240 nan 0.000 0.427 22 L N 1.136 122.321 121.223 -0.063 0.000 2.042 22 L HA -0.079 4.260 4.340 -0.000 0.000 0.210 22 L C 2.454 179.305 176.870 -0.031 0.000 1.076 22 L CA 1.895 56.706 54.840 -0.048 0.000 0.749 22 L CB -1.365 40.655 42.059 -0.065 0.000 0.893 22 L HN 0.191 nan 8.230 nan 0.000 0.432 23 T N -0.059 114.474 114.554 -0.034 0.000 2.720 23 T HA -0.174 4.175 4.350 -0.000 0.000 0.268 23 T C 1.904 176.613 174.700 0.015 0.000 1.037 23 T CA 1.411 63.505 62.100 -0.010 0.000 1.144 23 T CB -0.500 68.362 68.868 -0.010 0.000 0.864 23 T HN 0.569 nan 8.240 nan 0.000 0.444 24 A N 1.814 124.646 122.820 0.020 0.000 1.877 24 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 24 A C 2.256 179.852 177.584 0.021 0.000 1.186 24 A CA 1.530 53.588 52.037 0.035 0.000 0.620 24 A CB -0.399 18.621 19.000 0.034 0.000 0.822 24 A HN 0.456 nan 8.150 nan 0.000 0.443 25 K N -0.394 120.010 120.400 0.007 0.000 2.097 25 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 25 K C 1.814 178.417 176.600 0.006 0.000 1.049 25 K CA 1.234 57.523 56.287 0.005 0.000 0.933 25 K CB -0.372 32.127 32.500 -0.001 0.000 0.717 25 K HN 0.458 nan 8.250 nan 0.000 0.442 26 L N 0.714 121.939 121.223 0.002 0.000 2.201 26 L HA -0.113 4.226 4.340 -0.000 0.000 0.212 26 L C 1.920 178.790 176.870 0.001 0.000 1.105 26 L CA 0.864 55.703 54.840 -0.002 0.000 0.775 26 L CB -0.143 41.911 42.059 -0.009 0.000 0.913 26 L HN 0.155 nan 8.230 nan 0.000 0.440 27 L N -1.075 120.157 121.223 0.015 0.000 2.607 27 L HA 0.014 4.354 4.340 -0.000 0.000 0.228 27 L C 2.231 179.132 176.870 0.052 0.000 1.123 27 L CA 0.039 54.898 54.840 0.031 0.000 0.890 27 L CB -0.178 41.912 42.059 0.052 0.000 1.103 27 L HN 0.145 nan 8.230 nan 0.000 0.468 28 K N 0.795 121.216 120.400 0.036 0.000 2.063 28 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 28 K C 1.368 177.995 176.600 0.045 0.000 1.048 28 K CA 1.778 58.086 56.287 0.034 0.000 0.928 28 K CB 0.172 32.685 32.500 0.021 0.000 0.713 28 K HN 0.232 nan 8.250 nan 0.000 0.442 29 D N 0.627 121.053 120.400 0.042 0.000 2.144 29 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 29 D C 1.801 178.152 176.300 0.086 0.000 0.978 29 D CA 0.687 54.717 54.000 0.050 0.000 0.833 29 D CB -0.135 40.687 40.800 0.036 0.000 0.961 29 D HN 0.156 nan 8.370 nan 0.000 0.470 30 L N 0.782 122.064 121.223 0.099 0.000 2.056 30 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 30 L C 2.058 179.085 176.870 0.263 0.000 1.078 30 L CA 1.636 56.577 54.840 0.167 0.000 0.749 30 L CB -0.440 41.666 42.059 0.078 0.000 0.901 30 L HN -0.079 nan 8.230 nan 0.000 0.433 31 Q N -1.125 118.793 119.800 0.198 0.000 2.084 31 Q HA -0.176 4.163 4.340 -0.000 0.000 0.202 31 Q C 2.003 178.070 176.000 0.111 0.000 0.978 31 Q CA 2.249 58.130 55.803 0.129 0.000 0.844 31 Q CB -0.281 28.485 28.738 0.047 0.000 0.898 31 Q HN 0.526 nan 8.270 nan 0.000 0.426 32 T N 0.579 115.189 114.554 0.093 0.000 2.746 32 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 32 T C 1.609 176.359 174.700 0.084 0.000 1.039 32 T CA 1.471 63.610 62.100 0.065 0.000 1.142 32 T CB -0.159 68.735 68.868 0.044 0.000 0.866 32 T HN 0.219 nan 8.240 nan 0.000 0.444 33 E N 0.289 120.568 120.200 0.132 0.000 2.153 33 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 33 E C 1.209 177.865 176.600 0.094 0.000 0.988 33 E CA 1.167 57.637 56.400 0.117 0.000 0.811 33 E CB -0.270 29.530 29.700 0.167 0.000 0.746 33 E HN 0.607 nan 8.360 nan 0.000 0.466 34 Y N -1.108 119.209 120.300 0.028 0.000 2.482 34 Y HA 0.259 4.809 4.550 -0.000 0.000 0.270 34 Y C 1.529 177.406 175.900 -0.037 0.000 1.152 34 Y CA 0.666 58.769 58.100 0.004 0.000 1.292 34 Y CB 0.725 39.187 38.460 0.003 0.000 1.070 34 Y HN 0.173 nan 8.280 nan 0.000 0.528 35 G N 1.247 110.092 108.800 0.075 0.000 2.136 35 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 35 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 35 G C 0.240 175.137 174.900 -0.004 0.000 0.989 35 G CA 0.441 45.552 45.100 0.018 0.000 0.682 35 G HN 0.451 nan 8.290 nan 0.000 0.522 36 I N -1.890 118.670 120.570 -0.016 0.000 2.910 36 I HA 0.891 5.060 4.170 -0.000 0.000 0.310 36 I C 0.421 176.487 176.117 -0.085 0.000 1.043 36 I CA -0.605 60.648 61.300 -0.078 0.000 1.053 36 I CB 2.138 40.038 38.000 -0.167 0.000 1.242 36 I HN 0.254 nan 8.210 nan 0.000 0.452 37 S N 2.460 118.096 115.700 -0.106 0.000 2.713 37 S HA 0.630 5.100 4.470 -0.000 0.000 0.283 37 S C 1.072 175.568 174.600 -0.173 0.000 1.161 37 S CA -0.195 57.942 58.200 -0.105 0.000 0.999 37 S CB 1.622 64.769 63.200 -0.089 0.000 1.039 37 S HN 0.969 nan 8.310 nan 0.000 0.548 38 A N 0.897 123.613 122.820 -0.173 0.000 1.892 38 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 38 A C 1.893 179.079 177.584 -0.663 0.000 1.188 38 A CA 1.995 53.850 52.037 -0.303 0.000 0.631 38 A CB -1.333 17.578 19.000 -0.148 0.000 0.822 38 A HN 0.884 nan 8.150 nan 0.000 0.447 39 E N 0.073 120.022 120.200 -0.418 0.000 2.204 39 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 39 E C 2.038 178.490 176.600 -0.246 0.000 0.990 39 E CA 1.460 57.660 56.400 -0.333 0.000 0.821 39 E CB -0.277 29.376 29.700 -0.078 0.000 0.750 39 E HN 0.801 nan 8.360 nan 0.000 0.477 40 Q N -0.303 119.363 119.800 -0.223 0.000 2.269 40 Q HA 0.012 4.352 4.340 -0.000 0.000 0.201 40 Q C 2.123 177.998 176.000 -0.208 0.000 0.946 40 Q CA 1.055 56.759 55.803 -0.165 0.000 0.877 40 Q CB 0.098 28.749 28.738 -0.145 0.000 0.963 40 Q HN 0.301 nan 8.270 nan 0.000 0.472 41 S N -0.115 115.403 115.700 -0.302 0.000 2.402 41 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 41 S C 1.450 176.001 174.600 -0.082 0.000 1.021 41 S CA 0.972 59.008 58.200 -0.274 0.000 0.974 41 S CB -0.315 62.746 63.200 -0.232 0.000 0.800 41 S HN 0.497 nan 8.310 nan 0.000 0.484 42 H N 0.081 119.140 119.070 -0.019 0.000 2.389 42 H HA 0.046 4.602 4.556 -0.000 0.000 0.299 42 H C 2.140 177.466 175.328 -0.002 0.000 1.081 42 H CA 1.195 57.243 56.048 0.001 0.000 1.345 42 H CB -0.048 29.712 29.762 -0.003 0.000 1.393 42 H HN 0.285 nan 8.280 nan 0.000 0.520 43 V N 1.043 120.999 119.914 0.070 0.000 2.427 43 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 43 V C 2.297 178.405 176.094 0.024 0.000 1.051 43 V CA 1.332 63.653 62.300 0.035 0.000 1.048 43 V CB -0.380 31.442 31.823 -0.001 0.000 0.666 43 V HN 0.362 nan 8.190 nan 0.000 0.456 44 L N -0.155 121.069 121.223 0.001 0.000 2.027 44 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 44 L C 2.515 179.428 176.870 0.072 0.000 1.074 44 L CA 1.318 56.169 54.840 0.019 0.000 0.745 44 L CB -0.835 41.208 42.059 -0.027 0.000 0.898 44 L HN 0.343 nan 8.230 nan 0.000 0.433 45 N N 0.350 119.112 118.700 0.104 0.000 2.021 45 N HA -0.249 4.491 4.740 -0.000 0.000 0.198 45 N C 1.850 177.400 175.510 0.067 0.000 1.041 45 N CA 1.800 54.912 53.050 0.104 0.000 0.862 45 N CB -0.415 38.146 38.487 0.123 0.000 1.048 45 N HN 0.278 nan 8.380 nan 0.000 0.427 46 M N 0.500 120.135 119.600 0.060 0.000 2.115 46 M HA -0.148 4.331 4.480 -0.000 0.000 0.258 46 M C 2.045 178.367 176.300 0.036 0.000 1.071 46 M CA 1.461 56.786 55.300 0.041 0.000 1.100 46 M CB -0.603 32.018 32.600 0.036 0.000 1.292 46 M HN 0.069 nan 8.290 nan 0.000 0.415 47 L N -0.637 120.607 121.223 0.035 0.000 2.450 47 L HA -0.196 4.144 4.340 -0.000 0.000 0.225 47 L C 2.555 179.445 176.870 0.034 0.000 1.145 47 L CA 0.615 55.473 54.840 0.030 0.000 0.801 47 L CB -0.734 41.340 42.059 0.026 0.000 0.924 47 L HN 0.360 nan 8.230 nan 0.000 0.447 48 S N -0.318 115.406 115.700 0.041 0.000 2.428 48 S HA -0.041 4.429 4.470 -0.000 0.000 0.230 48 S C 1.890 176.508 174.600 0.030 0.000 1.014 48 S CA 0.461 58.685 58.200 0.040 0.000 0.957 48 S CB 0.127 63.355 63.200 0.047 0.000 0.784 48 S HN 0.226 nan 8.310 nan 0.000 0.499 49 I N 1.379 121.966 120.570 0.028 0.000 2.296 49 I HA 0.130 4.300 4.170 -0.000 0.000 0.242 49 I C 0.787 176.916 176.117 0.021 0.000 1.087 49 I CA 0.979 62.293 61.300 0.024 0.000 1.393 49 I CB -0.866 37.148 38.000 0.023 0.000 1.093 49 I HN 0.524 nan 8.210 nan 0.000 0.421 50 E N 0.094 120.307 120.200 0.021 0.000 2.352 50 E HA 0.616 4.965 4.350 -0.000 0.000 0.280 50 E C -1.035 175.576 176.600 0.018 0.000 0.930 50 E CA -0.915 55.496 56.400 0.019 0.000 0.765 50 E CB 1.828 31.538 29.700 0.017 0.000 1.219 50 E HN 0.024 nan 8.360 nan 0.000 0.434 51 A N 3.693 126.523 122.820 0.017 0.000 2.524 51 A HA 0.447 4.767 4.320 -0.000 0.000 0.250 51 A C -0.329 177.264 177.584 0.014 0.000 1.078 51 A CA 0.057 52.104 52.037 0.016 0.000 0.761 51 A CB -0.112 18.896 19.000 0.015 0.000 1.012 51 A HN 0.564 nan 8.150 nan 0.000 0.500 52 L N 1.249 122.480 121.223 0.014 0.000 2.183 52 L HA 0.762 5.101 4.340 -0.000 0.000 0.253 52 L C 0.631 177.507 176.870 0.010 0.000 1.048 52 L CA -0.766 54.081 54.840 0.012 0.000 0.890 52 L CB 2.292 44.359 42.059 0.013 0.000 1.476 52 L HN 0.825 nan 8.230 nan 0.000 0.455 53 T N -3.301 111.258 114.554 0.009 0.000 2.907 53 T HA 0.357 4.706 4.350 -0.000 0.000 0.290 53 T C 0.707 175.411 174.700 0.007 0.000 1.066 53 T CA -0.657 61.447 62.100 0.007 0.000 1.012 53 T CB 1.528 70.399 68.868 0.006 0.000 1.184 53 T HN 0.185 nan 8.240 nan 0.000 0.522 54 V N 1.508 121.425 119.914 0.006 0.000 2.944 54 V HA 0.003 4.123 4.120 -0.000 0.000 0.265 54 V C 2.606 178.704 176.094 0.006 0.000 1.125 54 V CA 2.162 64.465 62.300 0.006 0.000 1.145 54 V CB -1.704 30.122 31.823 0.004 0.000 0.725 54 V HN 1.057 nan 8.190 nan 0.000 0.510 55 G N -0.263 108.540 108.800 0.006 0.000 2.454 55 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.214 55 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.214 55 G C 1.424 176.328 174.900 0.006 0.000 1.217 55 G CA 0.714 45.818 45.100 0.006 0.000 0.799 55 G HN 0.492 nan 8.290 nan 0.000 0.538 56 Q N 0.374 120.178 119.800 0.007 0.000 2.061 56 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 56 Q C 2.555 178.560 176.000 0.009 0.000 0.984 56 Q CA 1.275 57.083 55.803 0.008 0.000 0.846 56 Q CB -0.419 28.325 28.738 0.009 0.000 0.902 56 Q HN 0.586 nan 8.270 nan 0.000 0.421 57 I N 0.019 120.595 120.570 0.011 0.000 2.151 57 I HA -0.340 3.829 4.170 -0.000 0.000 0.243 57 I C 1.972 178.096 176.117 0.012 0.000 1.080 57 I CA 1.570 62.878 61.300 0.013 0.000 1.339 57 I CB -0.688 37.320 38.000 0.013 0.000 1.039 57 I HN 0.256 nan 8.210 nan 0.000 0.409 58 T N 0.240 114.800 114.554 0.010 0.000 2.788 58 T HA -0.129 4.220 4.350 -0.000 0.000 0.268 58 T C 1.755 176.459 174.700 0.008 0.000 1.044 58 T CA 1.127 63.232 62.100 0.009 0.000 1.139 58 T CB -0.141 68.731 68.868 0.007 0.000 0.867 58 T HN 0.314 nan 8.240 nan 0.000 0.454 59 E N 1.860 122.064 120.200 0.007 0.000 1.998 59 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 59 E C 2.285 178.888 176.600 0.005 0.000 1.003 59 E CA 1.119 57.523 56.400 0.006 0.000 0.829 59 E CB -0.418 29.286 29.700 0.006 0.000 0.777 59 E HN 0.494 nan 8.360 nan 0.000 0.460 60 K N 0.777 121.181 120.400 0.006 0.000 2.059 60 K HA -0.279 4.041 4.320 -0.000 0.000 0.212 60 K C 2.318 178.919 176.600 0.001 0.000 1.050 60 K CA 1.875 58.164 56.287 0.003 0.000 0.927 60 K CB -0.282 32.221 32.500 0.006 0.000 0.714 60 K HN 0.005 nan 8.250 nan 0.000 0.447 61 Q N 0.029 119.833 119.800 0.006 0.000 2.029 61 Q HA -0.163 4.177 4.340 -0.000 0.000 0.209 61 Q C 1.031 177.032 176.000 0.002 0.000 0.999 61 Q CA 2.309 58.116 55.803 0.007 0.000 0.857 61 Q CB -0.232 28.515 28.738 0.016 0.000 0.926 61 Q HN 0.488 nan 8.270 nan 0.000 0.415 62 G N -1.872 106.930 108.800 0.004 0.000 2.301 62 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.194 62 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.194 62 G C -0.943 173.960 174.900 0.004 0.000 1.266 62 G CA -0.299 44.802 45.100 0.002 0.000 1.210 62 G HN 0.772 nan 8.290 nan 0.000 0.524 63 V N -0.297 119.619 119.914 0.003 0.000 2.415 63 V HA 0.515 4.635 4.120 -0.000 0.000 0.252 63 V C 0.011 176.109 176.094 0.006 0.000 1.043 63 V CA 0.337 62.640 62.300 0.004 0.000 1.149 63 V CB -0.401 31.424 31.823 0.003 0.000 1.143 63 V HN 0.724 nan 8.190 nan 0.000 0.478 64 N N 4.051 122.755 118.700 0.006 0.000 3.354 64 N HA 0.135 4.875 4.740 -0.000 0.000 0.196 64 N C 0.350 175.863 175.510 0.006 0.000 1.486 64 N CA -0.384 52.670 53.050 0.007 0.000 0.768 64 N CB 1.471 39.965 38.487 0.011 0.000 1.625 64 N HN 0.577 nan 8.380 nan 0.000 0.636 65 K N 0.185 120.588 120.400 0.004 0.000 2.116 65 K HA 0.162 4.482 4.320 -0.000 0.000 0.203 65 K C 1.420 178.021 176.600 0.003 0.000 1.052 65 K CA 1.202 57.492 56.287 0.004 0.000 0.952 65 K CB 0.406 32.907 32.500 0.003 0.000 0.729 65 K HN 0.351 nan 8.250 nan 0.000 0.446 66 A N -0.174 122.647 122.820 0.002 0.000 2.498 66 A HA 0.378 4.698 4.320 -0.000 0.000 0.238 66 A C 1.656 179.241 177.584 0.001 0.000 1.225 66 A CA 0.282 52.319 52.037 0.001 0.000 0.978 66 A CB 0.391 19.391 19.000 0.000 0.000 1.142 66 A HN 0.177 nan 8.150 nan 0.000 0.552 67 A N -0.597 122.224 122.820 0.002 0.000 2.067 67 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 67 A C 1.929 179.514 177.584 0.002 0.000 1.156 67 A CA 1.515 53.553 52.037 0.002 0.000 0.683 67 A CB -0.351 18.651 19.000 0.004 0.000 0.808 67 A HN 0.576 nan 8.150 nan 0.000 0.455 68 V N -1.110 118.806 119.914 0.004 0.000 2.599 68 V HA -0.080 4.040 4.120 -0.000 0.000 0.245 68 V C 2.562 178.656 176.094 0.000 0.000 1.046 68 V CA 2.194 64.496 62.300 0.005 0.000 1.065 68 V CB 0.195 32.023 31.823 0.009 0.000 0.703 68 V HN 0.554 nan 8.190 nan 0.000 0.464 69 S N -0.516 115.184 115.700 0.000 0.000 2.399 69 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 69 S C 2.108 176.705 174.600 -0.004 0.000 1.022 69 S CA 1.661 59.860 58.200 -0.001 0.000 0.983 69 S CB -0.270 62.930 63.200 -0.001 0.000 0.803 69 S HN 0.597 nan 8.310 nan 0.000 0.480 70 R N 0.010 120.506 120.500 -0.005 0.000 2.062 70 R HA 0.060 4.400 4.340 -0.000 0.000 0.231 70 R C 2.598 178.890 176.300 -0.013 0.000 1.136 70 R CA 1.428 57.523 56.100 -0.008 0.000 0.948 70 R CB -0.310 29.985 30.300 -0.008 0.000 0.845 70 R HN 0.207 nan 8.270 nan 0.000 0.430 71 R N 0.181 120.672 120.500 -0.015 0.000 2.139 71 R HA -0.113 4.227 4.340 -0.000 0.000 0.243 71 R C 2.156 178.442 176.300 -0.024 0.000 1.145 71 R CA 1.043 57.128 56.100 -0.024 0.000 0.976 71 R CB -0.482 29.802 30.300 -0.026 0.000 0.866 71 R HN 0.072 nan 8.270 nan 0.000 0.449 72 V N 0.676 120.581 119.914 -0.015 0.000 2.307 72 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 72 V C 1.932 178.018 176.094 -0.013 0.000 1.045 72 V CA 1.746 64.038 62.300 -0.013 0.000 1.024 72 V CB -0.325 31.495 31.823 -0.006 0.000 0.651 72 V HN 0.323 nan 8.190 nan 0.000 0.449 73 K N 0.259 120.652 120.400 -0.011 0.000 2.020 73 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 73 K C 2.222 178.814 176.600 -0.013 0.000 1.050 73 K CA 1.776 58.057 56.287 -0.010 0.000 0.929 73 K CB -0.311 32.184 32.500 -0.009 0.000 0.714 73 K HN 0.389 nan 8.250 nan 0.000 0.443 74 K N 0.838 121.228 120.400 -0.018 0.000 2.103 74 K HA -0.119 4.200 4.320 -0.000 0.000 0.207 74 K C 2.122 178.707 176.600 -0.024 0.000 1.048 74 K CA 1.182 57.456 56.287 -0.022 0.000 0.930 74 K CB -0.148 32.336 32.500 -0.028 0.000 0.716 74 K HN 0.113 nan 8.250 nan 0.000 0.444 75 L N 0.576 121.782 121.223 -0.028 0.000 2.109 75 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 75 L C 2.298 179.159 176.870 -0.015 0.000 1.086 75 L CA 0.736 55.559 54.840 -0.029 0.000 0.760 75 L CB -0.290 41.747 42.059 -0.037 0.000 0.910 75 L HN 0.180 nan 8.230 nan 0.000 0.437 76 L N -0.102 121.115 121.223 -0.011 0.000 2.083 76 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 76 L C 2.256 179.124 176.870 -0.004 0.000 1.083 76 L CA 1.060 55.897 54.840 -0.005 0.000 0.752 76 L CB -0.345 41.712 42.059 -0.004 0.000 0.899 76 L HN 0.379 nan 8.230 nan 0.000 0.433 77 N N -0.311 118.385 118.700 -0.008 0.000 2.354 77 N HA -0.041 4.698 4.740 -0.000 0.000 0.179 77 N C 1.645 177.150 175.510 -0.008 0.000 1.021 77 N CA 1.137 54.182 53.050 -0.008 0.000 0.887 77 N CB 0.037 38.518 38.487 -0.010 0.000 0.974 77 N HN 0.257 nan 8.380 nan 0.000 0.437 78 A N 0.665 123.480 122.820 -0.009 0.000 2.206 78 A HA 0.013 4.333 4.320 -0.000 0.000 0.211 78 A C 0.492 178.077 177.584 0.002 0.000 1.158 78 A CA 0.358 52.390 52.037 -0.007 0.000 0.761 78 A CB -0.141 18.854 19.000 -0.008 0.000 0.801 78 A HN 0.338 nan 8.150 nan 0.000 0.473 79 E N -2.286 117.917 120.200 0.005 0.000 3.303 79 E HA -0.198 4.151 4.350 -0.000 0.000 0.302 79 E C 0.492 177.110 176.600 0.029 0.000 0.902 79 E CA 0.762 57.170 56.400 0.013 0.000 1.042 79 E CB -2.093 27.612 29.700 0.008 0.000 1.528 79 E HN 0.664 nan 8.360 nan 0.000 0.424 80 L N -0.603 120.638 121.223 0.029 0.000 2.357 80 L HA 0.175 4.514 4.340 -0.000 0.000 0.211 80 L C 1.057 177.945 176.870 0.030 0.000 1.075 80 L CA 0.454 55.321 54.840 0.045 0.000 0.830 80 L CB 0.427 42.502 42.059 0.027 0.000 0.996 80 L HN -0.074 nan 8.230 nan 0.000 0.467 81 V N -0.091 119.831 119.914 0.015 0.000 2.994 81 V HA 0.382 4.501 4.120 -0.000 0.000 0.318 81 V C -0.515 175.587 176.094 0.013 0.000 1.085 81 V CA -0.659 61.648 62.300 0.012 0.000 0.998 81 V CB 2.293 34.117 31.823 0.002 0.000 1.063 81 V HN 0.100 nan 8.190 nan 0.000 0.447 82 K N 2.141 122.549 120.400 0.013 0.000 2.523 82 K HA 0.637 4.957 4.320 -0.000 0.000 0.257 82 K C -1.646 174.959 176.600 0.009 0.000 0.932 82 K CA -0.601 55.693 56.287 0.012 0.000 0.812 82 K CB 1.812 34.321 32.500 0.015 0.000 1.326 82 K HN 0.561 nan 8.250 nan 0.000 0.433 96 I N 2.739 123.313 120.570 0.006 0.000 2.281 96 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 96 I C -0.305 175.816 176.117 0.008 0.000 1.085 96 I CA -0.385 60.919 61.300 0.007 0.000 1.257 96 I CB -0.159 37.846 38.000 0.008 0.000 1.430 96 I HN 0.254 nan 8.210 nan 0.000 0.489 97 I N 7.072 127.648 120.570 0.008 0.000 2.304 97 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 97 I C 0.161 176.285 176.117 0.012 0.000 1.018 97 I CA -0.361 60.945 61.300 0.009 0.000 1.260 97 I CB 0.365 38.370 38.000 0.008 0.000 1.390 97 I HN 0.609 nan 8.210 nan 0.000 0.475 98 K N 5.910 126.318 120.400 0.013 0.000 2.331 98 K HA 0.709 5.029 4.320 -0.000 0.000 0.238 98 K C -0.949 175.663 176.600 0.020 0.000 1.058 98 K CA -1.046 55.251 56.287 0.017 0.000 0.871 98 K CB 2.080 34.590 32.500 0.017 0.000 1.292 98 K HN 0.351 nan 8.250 nan 0.000 0.470 99 L N 1.190 122.429 121.223 0.026 0.000 2.379 99 L HA 0.280 4.620 4.340 -0.000 0.000 0.269 99 L C 0.601 177.492 176.870 0.035 0.000 1.084 99 L CA -0.378 54.482 54.840 0.033 0.000 0.802 99 L CB 1.544 43.628 42.059 0.042 0.000 1.175 99 L HN 0.786 nan 8.230 nan 0.000 0.448 100 S N 0.269 115.994 115.700 0.042 0.000 2.738 100 S HA 0.258 4.728 4.470 -0.000 0.000 0.284 100 S C 0.586 175.218 174.600 0.054 0.000 1.146 100 S CA -0.711 57.514 58.200 0.042 0.000 0.997 100 S CB 1.095 64.320 63.200 0.040 0.000 1.081 100 S HN 0.588 nan 8.310 nan 0.000 0.553 101 N N 0.397 119.127 118.700 0.050 0.000 2.443 101 N HA 0.001 4.740 4.740 -0.000 0.000 0.184 101 N C 1.352 176.912 175.510 0.082 0.000 1.037 101 N CA 0.821 53.905 53.050 0.056 0.000 0.896 101 N CB -0.220 38.292 38.487 0.042 0.000 0.959 101 N HN 0.713 nan 8.380 nan 0.000 0.442 102 K N -0.351 120.107 120.400 0.096 0.000 2.262 102 K HA 0.078 4.398 4.320 -0.000 0.000 0.200 102 K C 1.839 178.577 176.600 0.230 0.000 1.049 102 K CA 0.663 57.042 56.287 0.153 0.000 0.979 102 K CB -0.005 32.563 32.500 0.113 0.000 0.773 102 K HN 0.154 nan 8.250 nan 0.000 0.474 103 G N 1.002 109.893 108.800 0.153 0.000 2.430 103 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.216 103 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.216 103 G C 1.254 176.240 174.900 0.143 0.000 1.146 103 G CA 0.329 45.515 45.100 0.142 0.000 0.793 103 G HN 0.199 nan 8.290 nan 0.000 0.537 104 K N 0.074 120.538 120.400 0.107 0.000 2.217 104 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 104 K C 2.313 178.954 176.600 0.068 0.000 1.051 104 K CA 0.837 57.169 56.287 0.075 0.000 0.952 104 K CB -0.004 32.529 32.500 0.055 0.000 0.736 104 K HN 0.236 nan 8.250 nan 0.000 0.453 105 K N 0.261 120.728 120.400 0.113 0.000 2.148 105 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 105 K C 2.004 178.645 176.600 0.069 0.000 1.050 105 K CA 0.995 57.352 56.287 0.118 0.000 0.942 105 K CB -0.065 32.548 32.500 0.188 0.000 0.724 105 K HN 0.122 nan 8.250 nan 0.000 0.446 106 Y N 0.851 121.096 120.300 -0.092 0.000 2.220 106 Y HA -0.139 4.410 4.550 -0.000 0.000 0.291 106 Y C 1.644 177.389 175.900 -0.258 0.000 1.129 106 Y CA 1.182 58.991 58.100 -0.486 0.000 1.161 106 Y CB 0.024 38.028 38.460 -0.761 0.000 0.997 106 Y HN -0.029 nan 8.280 nan 0.000 0.522 107 I N 0.625 121.074 120.570 -0.201 0.000 2.315 107 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 107 I C 1.886 177.875 176.117 -0.214 0.000 1.117 107 I CA 1.294 62.466 61.300 -0.213 0.000 1.404 107 I CB -0.978 37.019 38.000 -0.006 0.000 1.071 107 I HN 0.250 nan 8.210 nan 0.000 0.419 108 K N 1.121 121.439 120.400 -0.137 0.000 2.103 108 K HA -0.104 4.215 4.320 -0.000 0.000 0.204 108 K C 1.859 178.377 176.600 -0.136 0.000 1.052 108 K CA 1.013 57.243 56.287 -0.095 0.000 0.945 108 K CB -0.555 31.922 32.500 -0.038 0.000 0.722 108 K HN 0.439 nan 8.250 nan 0.000 0.443 109 E N 0.579 120.665 120.200 -0.191 0.000 2.204 109 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 109 E C 2.160 178.596 176.600 -0.274 0.000 0.989 109 E CA 0.550 56.832 56.400 -0.197 0.000 0.824 109 E CB -0.040 29.562 29.700 -0.163 0.000 0.756 109 E HN 0.223 nan 8.360 nan 0.000 0.477 110 R N 1.606 121.850 120.500 -0.427 0.000 2.075 110 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 110 R C 1.950 178.129 176.300 -0.202 0.000 1.126 110 R CA 1.228 57.087 56.100 -0.402 0.000 0.963 110 R CB 0.106 30.059 30.300 -0.579 0.000 0.858 110 R HN -0.014 nan 8.270 nan 0.000 0.435 111 K N 0.003 120.308 120.400 -0.159 0.000 2.097 111 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 111 K C 2.066 178.651 176.600 -0.025 0.000 1.049 111 K CA 1.329 57.575 56.287 -0.068 0.000 0.933 111 K CB -0.104 32.370 32.500 -0.044 0.000 0.717 111 K HN 0.235 nan 8.250 nan 0.000 0.442 112 A N 1.474 124.259 122.820 -0.057 0.000 1.898 112 A HA -0.125 4.194 4.320 -0.000 0.000 0.216 112 A C 2.100 179.598 177.584 -0.143 0.000 1.181 112 A CA 1.155 53.158 52.037 -0.057 0.000 0.620 112 A CB -0.483 18.425 19.000 -0.153 0.000 0.819 112 A HN 0.156 nan 8.150 nan 0.000 0.442 113 I N -0.819 119.660 120.570 -0.152 0.000 2.179 113 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 113 I C 2.581 178.685 176.117 -0.022 0.000 1.088 113 I CA 1.149 62.374 61.300 -0.125 0.000 1.357 113 I CB -0.298 37.636 38.000 -0.110 0.000 1.051 113 I HN 0.248 nan 8.210 nan 0.000 0.409 114 M N 0.529 120.124 119.600 -0.009 0.000 2.099 114 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 114 M C 2.748 179.089 176.300 0.068 0.000 1.067 114 M CA 2.084 57.396 55.300 0.020 0.000 1.124 114 M CB -1.604 30.997 32.600 0.001 0.000 1.353 114 M HN 0.368 nan 8.290 nan 0.000 0.410 115 S N -0.480 115.283 115.700 0.105 0.000 2.370 115 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 115 S C 1.866 176.545 174.600 0.132 0.000 1.033 115 S CA 1.616 59.887 58.200 0.118 0.000 1.011 115 S CB -0.887 62.389 63.200 0.127 0.000 0.852 115 S HN 0.480 nan 8.310 nan 0.000 0.457 116 H N 1.460 120.530 119.070 -0.000 0.000 2.353 116 H HA 0.135 4.691 4.556 -0.000 0.000 0.300 116 H C 2.046 177.380 175.328 0.010 0.000 1.090 116 H CA 1.450 57.501 56.048 0.004 0.000 1.327 116 H CB -0.392 29.369 29.762 -0.002 0.000 1.383 116 H HN 0.300 nan 8.280 nan 0.000 0.508 117 I N 0.428 121.081 120.570 0.138 0.000 2.202 117 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 117 I C 2.556 178.714 176.117 0.069 0.000 1.091 117 I CA 1.241 62.590 61.300 0.080 0.000 1.368 117 I CB -1.479 36.551 38.000 0.051 0.000 1.058 117 I HN 0.242 nan 8.210 nan 0.000 0.410 118 A N 0.987 123.848 122.820 0.068 0.000 1.908 118 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 118 A C 2.548 180.175 177.584 0.071 0.000 1.181 118 A CA 2.578 54.658 52.037 0.071 0.000 0.627 118 A CB -0.925 18.113 19.000 0.065 0.000 0.818 118 A HN 0.565 nan 8.150 nan 0.000 0.445 119 S N 0.114 115.841 115.700 0.047 0.000 2.383 119 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 119 S C 1.416 176.040 174.600 0.040 0.000 1.026 119 S CA 1.378 59.597 58.200 0.032 0.000 0.981 119 S CB -0.549 62.641 63.200 -0.018 0.000 0.818 119 S HN 0.487 nan 8.310 nan 0.000 0.472 120 D N 1.798 122.220 120.400 0.037 0.000 2.149 120 D HA -0.012 4.627 4.640 -0.000 0.000 0.198 120 D C 1.745 178.073 176.300 0.047 0.000 0.990 120 D CA 1.197 55.218 54.000 0.034 0.000 0.839 120 D CB -0.395 40.427 40.800 0.037 0.000 0.948 120 D HN 0.448 nan 8.370 nan 0.000 0.460 121 M N -0.640 119.004 119.600 0.075 0.000 2.659 121 M HA -0.009 4.470 4.480 -0.000 0.000 0.243 121 M C 0.952 177.355 176.300 0.173 0.000 1.111 121 M CA 0.754 56.117 55.300 0.106 0.000 1.070 121 M CB 0.419 33.095 32.600 0.127 0.000 1.525 121 M HN -0.148 nan 8.290 nan 0.000 0.517 122 T N -1.629 113.023 114.554 0.163 0.000 3.009 122 T HA 0.040 4.390 4.350 -0.000 0.000 0.267 122 T C 1.658 176.481 174.700 0.205 0.000 0.942 122 T CA 0.612 62.886 62.100 0.290 0.000 0.883 122 T CB 0.255 69.262 68.868 0.231 0.000 1.192 122 T HN 0.463 nan 8.240 nan 0.000 0.524 123 S N 2.546 118.295 115.700 0.081 0.000 2.402 123 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 123 S C 1.643 176.248 174.600 0.007 0.000 1.030 123 S CA 1.675 59.897 58.200 0.037 0.000 1.003 123 S CB -0.437 62.767 63.200 0.006 0.000 0.813 123 S HN 0.729 nan 8.310 nan 0.000 0.477 124 D N -0.138 120.220 120.400 -0.071 0.000 2.349 124 D HA 0.047 4.687 4.640 -0.000 0.000 0.215 124 D C 0.138 176.335 176.300 -0.171 0.000 1.016 124 D CA -0.193 53.717 54.000 -0.150 0.000 0.870 124 D CB -0.381 40.271 40.800 -0.247 0.000 0.917 124 D HN 0.447 nan 8.370 nan 0.000 0.524 125 F N 1.531 121.485 119.950 0.007 0.000 2.382 125 F HA 0.125 4.652 4.527 -0.000 0.000 0.331 125 F C 1.275 177.076 175.800 0.001 0.000 1.121 125 F CA -0.815 57.188 58.000 0.005 0.000 1.183 125 F CB 0.835 39.841 39.000 0.008 0.000 1.207 125 F HN -0.239 nan 8.300 nan 0.000 0.555 126 D N 1.025 121.568 120.400 0.238 0.000 2.390 126 D HA -0.019 4.621 4.640 -0.000 0.000 0.249 126 D C 1.096 177.453 176.300 0.095 0.000 1.144 126 D CA 0.190 54.262 54.000 0.119 0.000 0.880 126 D CB 1.339 42.192 40.800 0.089 0.000 1.182 126 D HN 0.664 nan 8.370 nan 0.000 0.451 127 S N 3.893 119.630 115.700 0.061 0.000 2.392 127 S HA -0.299 4.171 4.470 -0.000 0.000 0.232 127 S C 1.656 176.264 174.600 0.013 0.000 1.041 127 S CA 1.518 59.739 58.200 0.036 0.000 1.026 127 S CB -0.285 62.929 63.200 0.023 0.000 0.845 127 S HN 0.729 nan 8.310 nan 0.000 0.465 128 K N 1.352 121.760 120.400 0.012 0.000 2.296 128 K HA 0.061 4.381 4.320 -0.000 0.000 0.200 128 K C 1.766 178.356 176.600 -0.018 0.000 1.048 128 K CA 1.153 57.438 56.287 -0.004 0.000 0.966 128 K CB -0.177 32.322 32.500 -0.001 0.000 0.754 128 K HN 0.500 nan 8.250 nan 0.000 0.466 129 E N 0.886 121.080 120.200 -0.010 0.000 2.076 129 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 129 E C 1.945 178.478 176.600 -0.111 0.000 0.979 129 E CA 0.629 57.001 56.400 -0.047 0.000 0.807 129 E CB 0.050 29.745 29.700 -0.009 0.000 0.761 129 E HN 0.213 nan 8.360 nan 0.000 0.454 130 I N 1.755 122.263 120.570 -0.104 0.000 2.226 130 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 130 I C 2.025 178.091 176.117 -0.084 0.000 1.100 130 I CA 1.501 62.724 61.300 -0.127 0.000 1.374 130 I CB -0.935 37.024 38.000 -0.069 0.000 1.057 130 I HN 0.147 nan 8.210 nan 0.000 0.413 131 E N 0.246 120.414 120.200 -0.053 0.000 2.153 131 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 131 E C 2.125 178.693 176.600 -0.054 0.000 0.988 131 E CA 0.749 57.123 56.400 -0.044 0.000 0.811 131 E CB 0.000 29.683 29.700 -0.029 0.000 0.746 131 E HN 0.157 nan 8.360 nan 0.000 0.466 132 K N 0.897 121.259 120.400 -0.062 0.000 2.057 132 K HA -0.093 4.226 4.320 -0.000 0.000 0.207 132 K C 2.032 178.583 176.600 -0.082 0.000 1.049 132 K CA 0.697 56.945 56.287 -0.066 0.000 0.931 132 K CB -0.447 32.013 32.500 -0.065 0.000 0.714 132 K HN 0.029 nan 8.250 nan 0.000 0.440 133 V N 0.976 120.827 119.914 -0.105 0.000 2.295 133 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 133 V C 2.592 178.632 176.094 -0.091 0.000 1.049 133 V CA 2.005 64.233 62.300 -0.121 0.000 1.024 133 V CB -0.434 31.289 31.823 -0.166 0.000 0.648 133 V HN 0.284 nan 8.190 nan 0.000 0.447 134 R N 0.466 120.922 120.500 -0.074 0.000 2.083 134 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 134 R C 2.250 178.524 176.300 -0.044 0.000 1.137 134 R CA 1.932 58.002 56.100 -0.050 0.000 0.951 134 R CB -0.559 29.718 30.300 -0.039 0.000 0.851 134 R HN 0.630 nan 8.270 nan 0.000 0.434 135 Q N -0.808 118.962 119.800 -0.049 0.000 2.084 135 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 135 Q C 2.120 178.092 176.000 -0.047 0.000 0.978 135 Q CA 1.676 57.451 55.803 -0.047 0.000 0.844 135 Q CB -0.062 28.646 28.738 -0.049 0.000 0.898 135 Q HN 0.177 nan 8.270 nan 0.000 0.426 136 V N 1.132 121.012 119.914 -0.056 0.000 2.343 136 V HA -0.233 3.886 4.120 -0.000 0.000 0.247 136 V C 2.096 178.163 176.094 -0.044 0.000 1.051 136 V CA 1.492 63.757 62.300 -0.058 0.000 1.036 136 V CB -0.385 31.390 31.823 -0.079 0.000 0.654 136 V HN 0.356 nan 8.190 nan 0.000 0.451 137 L N -0.629 120.567 121.223 -0.045 0.000 2.156 137 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 137 L C 2.479 179.348 176.870 -0.001 0.000 1.095 137 L CA 1.360 56.183 54.840 -0.028 0.000 0.770 137 L CB -0.565 41.473 42.059 -0.034 0.000 0.914 137 L HN 0.391 nan 8.230 nan 0.000 0.439 138 E N 0.350 120.548 120.200 -0.003 0.000 2.072 138 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 138 E C 2.243 178.869 176.600 0.044 0.000 0.985 138 E CA 1.012 57.422 56.400 0.017 0.000 0.801 138 E CB -0.014 29.682 29.700 -0.007 0.000 0.750 138 E HN 0.439 nan 8.360 nan 0.000 0.452 139 I N 0.973 121.553 120.570 0.017 0.000 2.286 139 I HA -0.254 3.915 4.170 -0.000 0.000 0.248 139 I C 2.016 178.197 176.117 0.105 0.000 1.115 139 I CA 1.027 62.356 61.300 0.047 0.000 1.392 139 I CB 0.114 38.115 38.000 0.002 0.000 1.065 139 I HN 0.091 nan 8.210 nan 0.000 0.418 140 I N 0.534 121.136 120.570 0.054 0.000 2.202 140 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 140 I C 2.174 178.330 176.117 0.064 0.000 1.091 140 I CA 1.556 62.883 61.300 0.046 0.000 1.368 140 I CB -0.541 37.462 38.000 0.006 0.000 1.058 140 I HN 0.257 nan 8.210 nan 0.000 0.410 141 D N 0.262 120.703 120.400 0.068 0.000 2.144 141 D HA -0.266 4.373 4.640 -0.000 0.000 0.199 141 D C 2.076 178.438 176.300 0.104 0.000 0.984 141 D CA 1.296 55.336 54.000 0.067 0.000 0.834 141 D CB -0.162 40.675 40.800 0.061 0.000 0.955 141 D HN 0.320 nan 8.370 nan 0.000 0.465 142 Y N 1.469 121.773 120.300 0.007 0.000 2.081 142 Y HA -0.206 4.344 4.550 -0.000 0.000 0.280 142 Y C 2.294 178.210 175.900 0.027 0.000 1.163 142 Y CA 2.058 60.166 58.100 0.013 0.000 1.135 142 Y CB -0.252 38.213 38.460 0.008 0.000 0.970 142 Y HN -0.092 nan 8.280 nan 0.000 0.498 143 R N -0.330 120.212 120.500 0.071 0.000 2.092 143 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 143 R C 2.314 178.619 176.300 0.008 0.000 1.119 143 R CA 1.740 57.842 56.100 0.003 0.000 0.970 143 R CB -0.463 29.893 30.300 0.093 0.000 0.864 143 R HN 0.407 nan 8.270 nan 0.000 0.440 144 I N 1.019 121.597 120.570 0.013 0.000 2.163 144 I HA -0.296 3.873 4.170 -0.000 0.000 0.240 144 I C 2.427 178.558 176.117 0.023 0.000 1.081 144 I CA 1.487 62.794 61.300 0.011 0.000 1.353 144 I CB -0.232 37.761 38.000 -0.011 0.000 1.054 144 I HN 0.166 nan 8.210 nan 0.000 0.407 145 Q N -0.310 119.479 119.800 -0.019 0.000 2.135 145 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 145 Q C 2.375 178.336 176.000 -0.065 0.000 0.981 145 Q CA 1.905 57.687 55.803 -0.034 0.000 0.856 145 Q CB -0.264 28.445 28.738 -0.049 0.000 0.902 145 Q HN 0.380 nan 8.270 nan 0.000 0.425 146 S N -0.728 114.884 115.700 -0.147 0.000 2.423 146 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 146 S C 1.561 176.126 174.600 -0.058 0.000 1.014 146 S CA 0.773 58.868 58.200 -0.175 0.000 0.965 146 S CB -0.120 62.887 63.200 -0.321 0.000 0.785 146 S HN 0.472 nan 8.310 nan 0.000 0.495 147 Y N 1.887 122.126 120.300 -0.102 0.000 2.269 147 Y HA 0.078 4.627 4.550 -0.000 0.000 0.294 147 Y C 2.471 178.342 175.900 -0.049 0.000 1.120 147 Y CA 1.744 59.806 58.100 -0.064 0.000 1.159 147 Y CB -0.738 37.693 38.460 -0.048 0.000 1.024 147 Y HN 0.210 nan 8.280 nan 0.000 0.532 148 T N -0.965 113.736 114.554 0.245 0.000 3.007 148 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 148 T C 2.120 176.852 174.700 0.054 0.000 1.107 148 T CA 1.260 63.451 62.100 0.151 0.000 1.118 148 T CB -0.368 68.547 68.868 0.079 0.000 0.889 148 T HN 0.322 nan 8.240 nan 0.000 0.506 149 S N 0.895 116.602 115.700 0.011 0.000 2.355 149 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 149 S C 1.998 176.567 174.600 -0.052 0.000 1.031 149 S CA 1.068 59.250 58.200 -0.029 0.000 0.993 149 S CB -0.053 63.114 63.200 -0.055 0.000 0.859 149 S HN 0.457 nan 8.310 nan 0.000 0.453 150 K N -0.464 119.876 120.400 -0.100 0.000 2.007 150 K HA 0.265 4.584 4.320 -0.000 0.000 0.206 150 K C -0.079 176.461 176.600 -0.101 0.000 1.047 150 K CA 0.761 56.965 56.287 -0.138 0.000 0.937 150 K CB -0.012 32.330 32.500 -0.263 0.000 0.718 150 K HN 0.273 nan 8.250 nan 0.000 0.438 151 L N 0.000 121.176 121.223 -0.078 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 151 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502