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 2iu7_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMFRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.664 125.239 120.570 0.008 0.000 2.752 2 I HA 0.161 4.334 4.170 0.004 0.000 0.287 2 I C -0.629 175.493 176.117 0.009 0.000 1.188 2 I CA 0.570 61.877 61.300 0.010 0.000 1.427 2 I CB 0.321 38.328 38.000 0.011 0.000 1.365 2 I HN 0.611 nan 8.210 nan 0.000 0.585 3 Q N 6.001 125.807 119.800 0.010 0.000 2.372 3 Q HA 0.464 4.806 4.340 0.004 0.000 0.273 3 Q C -1.097 174.907 176.000 0.007 0.000 1.078 3 Q CA -0.714 55.093 55.803 0.007 0.000 0.806 3 Q CB 2.187 30.929 28.738 0.007 0.000 1.332 3 Q HN 0.751 nan 8.270 nan 0.000 0.435 4 S N 0.970 116.673 115.700 0.004 0.000 2.599 4 S HA 0.668 5.140 4.470 0.004 0.000 0.287 4 S C -0.482 174.118 174.600 0.000 0.000 1.105 4 S CA -0.865 57.337 58.200 0.003 0.000 0.899 4 S CB 2.447 65.648 63.200 0.003 0.000 1.100 4 S HN 0.366 nan 8.310 nan 0.000 0.482 5 Q N 0.607 120.406 119.800 -0.002 0.000 2.204 5 Q HA 0.541 4.884 4.340 0.004 0.000 0.254 5 Q C 0.503 176.500 176.000 -0.005 0.000 0.981 5 Q CA -0.569 55.232 55.803 -0.004 0.000 0.897 5 Q CB 1.760 30.494 28.738 -0.006 0.000 1.273 5 Q HN 0.932 nan 8.270 nan 0.000 0.464 6 I N -2.643 117.924 120.570 -0.005 0.000 4.557 6 I HA 0.365 4.538 4.170 0.004 0.000 0.333 6 I C 0.033 176.146 176.117 -0.007 0.000 1.332 6 I CA -0.269 61.027 61.300 -0.006 0.000 1.240 6 I CB 0.727 38.725 38.000 -0.004 0.000 1.312 6 I HN 0.234 nan 8.210 nan 0.000 0.457 7 N N 2.297 120.993 118.700 -0.007 0.000 2.491 7 N HA 0.279 5.021 4.740 0.004 0.000 0.274 7 N C 0.953 176.458 175.510 -0.008 0.000 1.023 7 N CA -0.791 52.255 53.050 -0.007 0.000 0.902 7 N CB 1.424 39.908 38.487 -0.005 0.000 1.267 7 N HN 0.297 nan 8.380 nan 0.000 0.503 8 R N 2.757 123.251 120.500 -0.010 0.000 2.159 8 R HA -0.084 4.258 4.340 0.004 0.000 0.237 8 R C 0.277 176.570 176.300 -0.011 0.000 1.131 8 R CA 1.077 57.170 56.100 -0.013 0.000 0.982 8 R CB -0.313 29.978 30.300 -0.016 0.000 0.868 8 R HN 0.365 nan 8.270 nan 0.000 0.453 9 N N 1.071 119.766 118.700 -0.008 0.000 2.309 9 N HA -0.074 4.668 4.740 0.004 0.000 0.182 9 N C 1.662 177.169 175.510 -0.005 0.000 1.018 9 N CA 0.963 54.009 53.050 -0.006 0.000 0.876 9 N CB -0.073 38.411 38.487 -0.005 0.000 0.972 9 N HN 0.241 nan 8.380 nan 0.000 0.434 10 I N 1.171 121.738 120.570 -0.005 0.000 2.142 10 I HA -0.183 3.989 4.170 0.004 0.000 0.240 10 I C 2.158 178.272 176.117 -0.004 0.000 1.078 10 I CA 1.137 62.435 61.300 -0.004 0.000 1.343 10 I CB -0.710 37.288 38.000 -0.004 0.000 1.046 10 I HN 0.094 nan 8.210 nan 0.000 0.405 11 R N 0.487 120.983 120.500 -0.007 0.000 2.115 11 R HA 0.014 4.357 4.340 0.004 0.000 0.226 11 R C 2.282 178.577 176.300 -0.008 0.000 1.100 11 R CA 0.706 56.801 56.100 -0.009 0.000 0.980 11 R CB -0.556 29.735 30.300 -0.016 0.000 0.875 11 R HN 0.400 nan 8.270 nan 0.000 0.445 12 L N 0.576 121.794 121.223 -0.009 0.000 2.093 12 L HA -0.157 4.185 4.340 0.004 0.000 0.208 12 L C 1.700 178.570 176.870 0.000 0.000 1.085 12 L CA 1.076 55.913 54.840 -0.006 0.000 0.755 12 L CB -0.414 41.641 42.059 -0.008 0.000 0.904 12 L HN 0.034 nan 8.230 nan 0.000 0.435 13 D N 0.170 120.570 120.400 -0.000 0.000 2.117 13 D HA -0.184 4.458 4.640 0.004 0.000 0.197 13 D C 2.056 178.358 176.300 0.005 0.000 0.987 13 D CA 1.036 55.037 54.000 0.003 0.000 0.829 13 D CB -0.115 40.685 40.800 0.001 0.000 0.961 13 D HN 0.128 nan 8.370 nan 0.000 0.460 14 L N 0.950 122.175 121.223 0.004 0.000 2.046 14 L HA -0.075 4.268 4.340 0.004 0.000 0.208 14 L C 2.104 178.981 176.870 0.012 0.000 1.077 14 L CA 1.760 56.604 54.840 0.006 0.000 0.747 14 L CB -0.815 41.246 42.059 0.004 0.000 0.896 14 L HN -0.023 nan 8.230 nan 0.000 0.432 15 A N -0.593 122.235 122.820 0.012 0.000 1.917 15 A HA -0.262 4.060 4.320 0.004 0.000 0.219 15 A C 1.993 179.597 177.584 0.032 0.000 1.182 15 A CA 2.063 54.115 52.037 0.025 0.000 0.633 15 A CB -0.929 18.082 19.000 0.017 0.000 0.819 15 A HN 0.563 nan 8.150 nan 0.000 0.448 16 D N 0.038 120.451 120.400 0.022 0.000 2.097 16 D HA -0.076 4.567 4.640 0.004 0.000 0.195 16 D C 2.255 178.565 176.300 0.018 0.000 0.989 16 D CA 1.627 55.640 54.000 0.022 0.000 0.827 16 D CB -0.549 40.260 40.800 0.015 0.000 0.966 16 D HN 0.443 nan 8.370 nan 0.000 0.456 17 A N 0.732 123.560 122.820 0.013 0.000 1.902 17 A HA -0.138 4.184 4.320 0.004 0.000 0.217 17 A C 2.408 179.997 177.584 0.008 0.000 1.181 17 A CA 0.896 52.938 52.037 0.008 0.000 0.623 17 A CB -0.732 18.272 19.000 0.006 0.000 0.818 17 A HN 0.187 nan 8.150 nan 0.000 0.443 18 I N -0.271 120.308 120.570 0.016 0.000 2.179 18 I HA -0.271 3.901 4.170 0.004 0.000 0.242 18 I C 2.377 178.500 176.117 0.009 0.000 1.088 18 I CA 1.198 62.508 61.300 0.017 0.000 1.357 18 I CB -0.304 37.718 38.000 0.037 0.000 1.051 18 I HN 0.309 nan 8.210 nan 0.000 0.409 19 L N -0.228 121.011 121.223 0.028 0.000 2.083 19 L HA -0.233 4.110 4.340 0.004 0.000 0.209 19 L C 2.576 179.442 176.870 -0.008 0.000 1.083 19 L CA 0.938 55.791 54.840 0.021 0.000 0.752 19 L CB -0.556 41.539 42.059 0.059 0.000 0.899 19 L HN 0.301 nan 8.230 nan 0.000 0.433 20 L N -0.582 120.640 121.223 -0.001 0.000 2.017 20 L HA -0.209 4.134 4.340 0.004 0.000 0.208 20 L C 2.772 179.630 176.870 -0.019 0.000 1.073 20 L CA 2.018 56.853 54.840 -0.008 0.000 0.745 20 L CB -0.616 41.442 42.059 -0.003 0.000 0.894 20 L HN 0.160 nan 8.230 nan 0.000 0.432 21 S N -0.719 114.969 115.700 -0.019 0.000 2.359 21 S HA -0.300 4.173 4.470 0.004 0.000 0.224 21 S C 2.227 176.800 174.600 -0.045 0.000 1.035 21 S CA 1.828 60.012 58.200 -0.026 0.000 1.018 21 S CB -0.408 62.781 63.200 -0.019 0.000 0.876 21 S HN 0.536 nan 8.310 nan 0.000 0.448 22 K N 0.523 120.885 120.400 -0.065 0.000 2.044 22 K HA -0.127 4.196 4.320 0.004 0.000 0.210 22 K C 2.152 178.688 176.600 -0.106 0.000 1.049 22 K CA 1.472 57.689 56.287 -0.115 0.000 0.927 22 K CB -0.578 31.806 32.500 -0.193 0.000 0.713 22 K HN 0.419 nan 8.250 nan 0.000 0.443 23 A N 1.117 123.890 122.820 -0.078 0.000 1.898 23 A HA -0.147 4.176 4.320 0.004 0.000 0.216 23 A C 1.914 179.471 177.584 -0.045 0.000 1.181 23 A CA 1.645 53.647 52.037 -0.059 0.000 0.620 23 A CB -0.342 18.636 19.000 -0.036 0.000 0.819 23 A HN 0.327 nan 8.150 nan 0.000 0.442 24 K N -0.124 120.255 120.400 -0.036 0.000 2.097 24 K HA -0.107 4.216 4.320 0.004 0.000 0.206 24 K C 1.563 178.145 176.600 -0.031 0.000 1.049 24 K CA 1.585 57.855 56.287 -0.027 0.000 0.933 24 K CB -0.105 32.382 32.500 -0.021 0.000 0.717 24 K HN 0.412 nan 8.250 nan 0.000 0.442 25 K N 0.481 120.857 120.400 -0.040 0.000 2.444 25 K HA -0.037 4.285 4.320 0.004 0.000 0.193 25 K C -0.228 176.344 176.600 -0.046 0.000 1.024 25 K CA 0.257 56.520 56.287 -0.040 0.000 1.077 25 K CB 0.266 32.741 32.500 -0.042 0.000 0.833 25 K HN 0.027 nan 8.250 nan 0.000 0.517 26 D N 0.968 121.335 120.400 -0.054 0.000 2.708 26 D HA -0.162 4.481 4.640 0.004 0.000 0.236 26 D C -1.154 175.103 176.300 -0.072 0.000 1.146 26 D CA 0.415 54.381 54.000 -0.056 0.000 0.662 26 D CB -0.720 40.058 40.800 -0.037 0.000 1.059 26 D HN -0.056 nan 8.370 nan 0.000 0.428 27 L N 0.320 121.480 121.223 -0.105 0.000 2.399 27 L HA 0.574 4.916 4.340 0.004 0.000 0.265 27 L C 1.031 177.788 176.870 -0.189 0.000 1.089 27 L CA -0.534 54.232 54.840 -0.125 0.000 0.802 27 L CB 1.463 43.443 42.059 -0.133 0.000 1.180 27 L HN 0.255 nan 8.230 nan 0.000 0.454 28 S N -0.103 115.502 115.700 -0.158 0.000 2.651 28 S HA 0.454 4.926 4.470 0.004 0.000 0.291 28 S C 0.995 175.473 174.600 -0.204 0.000 1.141 28 S CA -0.518 57.583 58.200 -0.165 0.000 1.027 28 S CB 0.518 63.696 63.200 -0.037 0.000 1.043 28 S HN 0.375 nan 8.310 nan 0.000 0.530 29 F N 0.905 120.859 119.950 0.007 0.000 2.216 29 F HA -0.024 4.506 4.527 0.004 0.000 0.300 29 F C 2.787 178.593 175.800 0.010 0.000 1.085 29 F CA 1.310 59.314 58.000 0.007 0.000 1.326 29 F CB -0.630 38.373 39.000 0.005 0.000 1.027 29 F HN 0.789 nan 8.300 nan 0.000 0.497 30 A N 0.243 123.165 122.820 0.171 0.000 1.877 30 A HA -0.218 4.105 4.320 0.004 0.000 0.216 30 A C 2.072 179.695 177.584 0.066 0.000 1.186 30 A CA 1.900 53.999 52.037 0.104 0.000 0.620 30 A CB -0.769 18.276 19.000 0.076 0.000 0.822 30 A HN 0.422 nan 8.150 nan 0.000 0.443 31 E N -0.416 119.805 120.200 0.035 0.000 2.110 31 E HA -0.136 4.216 4.350 0.004 0.000 0.193 31 E C 1.866 178.479 176.600 0.021 0.000 0.988 31 E CA 1.196 57.605 56.400 0.015 0.000 0.804 31 E CB -0.282 29.412 29.700 -0.011 0.000 0.745 31 E HN 0.698 nan 8.360 nan 0.000 0.458 32 I N 0.942 121.527 120.570 0.025 0.000 2.252 32 I HA -0.228 3.945 4.170 0.004 0.000 0.245 32 I C 2.390 178.546 176.117 0.065 0.000 1.102 32 I CA 0.921 62.242 61.300 0.036 0.000 1.385 32 I CB -0.149 37.873 38.000 0.037 0.000 1.064 32 I HN 0.077 nan 8.210 nan 0.000 0.414 33 A N -0.418 122.456 122.820 0.090 0.000 2.067 33 A HA -0.139 4.183 4.320 0.004 0.000 0.217 33 A C 0.929 178.551 177.584 0.062 0.000 1.156 33 A CA 0.358 52.449 52.037 0.088 0.000 0.683 33 A CB -0.586 18.477 19.000 0.105 0.000 0.808 33 A HN 0.396 nan 8.150 nan 0.000 0.455 34 D N -1.226 119.203 120.400 0.049 0.000 2.450 34 D HA 0.374 5.017 4.640 0.004 0.000 0.247 34 D C 1.210 177.528 176.300 0.029 0.000 1.162 34 D CA 1.614 55.635 54.000 0.035 0.000 0.879 34 D CB 0.203 41.020 40.800 0.027 0.000 1.163 34 D HN 0.481 nan 8.370 nan 0.000 0.472 35 G N 2.524 111.339 108.800 0.025 0.000 2.194 35 G HA2 -0.289 3.673 3.960 0.004 0.000 0.236 35 G HA3 -0.289 3.673 3.960 0.004 0.000 0.236 35 G C 1.238 176.151 174.900 0.023 0.000 0.987 35 G CA 0.396 45.508 45.100 0.020 0.000 0.635 35 G HN 0.576 nan 8.290 nan 0.000 0.520 36 T N 0.114 114.687 114.554 0.032 0.000 3.054 36 T HA 0.389 4.741 4.350 0.004 0.000 0.259 36 T C 2.171 176.887 174.700 0.027 0.000 1.092 36 T CA 2.139 64.262 62.100 0.038 0.000 1.121 36 T CB -0.422 68.482 68.868 0.060 0.000 0.912 36 T HN 2.001 nan 8.240 nan 0.000 0.489 37 G N 1.201 110.012 108.800 0.019 0.000 2.168 37 G HA2 -0.230 3.732 3.960 0.004 0.000 0.263 37 G HA3 -0.230 3.732 3.960 0.004 0.000 0.263 37 G C 0.023 174.920 174.900 -0.004 0.000 0.977 37 G CA 0.407 45.510 45.100 0.004 0.000 0.659 37 G HN 0.526 nan 8.290 nan 0.000 0.533 38 L N -0.086 121.148 121.223 0.019 0.000 2.333 38 L HA 0.799 5.141 4.340 0.004 0.000 0.269 38 L C 0.957 177.861 176.870 0.058 0.000 1.010 38 L CA -0.850 54.002 54.840 0.020 0.000 0.818 38 L CB 1.870 43.973 42.059 0.073 0.000 1.306 38 L HN 0.238 nan 8.230 nan 0.000 0.430 39 A N 0.933 123.785 122.820 0.052 0.000 2.483 39 A HA 0.030 4.352 4.320 0.004 0.000 0.238 39 A C 1.153 178.799 177.584 0.103 0.000 1.070 39 A CA 0.038 52.112 52.037 0.062 0.000 0.770 39 A CB 0.221 19.248 19.000 0.044 0.000 1.008 39 A HN 0.969 nan 8.150 nan 0.000 0.497 40 E N 1.639 121.880 120.200 0.070 0.000 2.130 40 E HA -0.231 4.121 4.350 0.004 0.000 0.196 40 E C 2.023 178.645 176.600 0.037 0.000 0.998 40 E CA 1.514 57.955 56.400 0.068 0.000 0.806 40 E CB -0.133 29.600 29.700 0.056 0.000 0.738 40 E HN 0.822 nan 8.360 nan 0.000 0.459 41 A N 0.267 123.104 122.820 0.030 0.000 1.930 41 A HA -0.158 4.164 4.320 0.004 0.000 0.217 41 A C 1.928 179.519 177.584 0.011 0.000 1.175 41 A CA 1.131 53.161 52.037 -0.011 0.000 0.627 41 A CB -0.695 18.301 19.000 -0.007 0.000 0.815 41 A HN 0.481 nan 8.150 nan 0.000 0.443 42 F N 0.364 120.292 119.950 -0.038 0.000 2.128 42 F HA -0.077 4.453 4.527 0.005 0.000 0.295 42 F C 2.192 177.982 175.800 -0.017 0.000 1.100 42 F CA 1.746 59.732 58.000 -0.023 0.000 1.260 42 F CB -0.107 38.884 39.000 -0.014 0.000 1.009 42 F HN 0.015 nan 8.300 nan 0.000 0.476 43 V N -0.132 119.856 119.914 0.124 0.000 2.358 43 V HA -0.287 3.835 4.120 0.004 0.000 0.246 43 V C 2.287 178.352 176.094 -0.048 0.000 1.047 43 V CA 2.341 64.673 62.300 0.053 0.000 1.035 43 V CB -1.141 30.760 31.823 0.130 0.000 0.658 43 V HN 0.415 nan 8.190 nan 0.000 0.452 44 T N 0.612 115.123 114.554 -0.071 0.000 2.708 44 T HA -0.180 4.173 4.350 0.004 0.000 0.266 44 T C 2.112 176.673 174.700 -0.231 0.000 1.037 44 T CA 1.689 63.672 62.100 -0.195 0.000 1.146 44 T CB -0.502 68.118 68.868 -0.414 0.000 0.865 44 T HN 0.568 nan 8.240 nan 0.000 0.435 45 A N 1.473 124.143 122.820 -0.249 0.000 1.948 45 A HA 0.043 4.366 4.320 0.004 0.000 0.220 45 A C 2.619 180.046 177.584 -0.261 0.000 1.177 45 A CA 2.028 53.912 52.037 -0.255 0.000 0.636 45 A CB -1.094 17.745 19.000 -0.269 0.000 0.815 45 A HN 0.531 nan 8.150 nan 0.000 0.449 46 A N -0.247 122.377 122.820 -0.327 0.000 1.873 46 A HA 0.011 4.334 4.320 0.004 0.000 0.215 46 A C 2.140 179.653 177.584 -0.117 0.000 1.186 46 A CA 1.371 53.253 52.037 -0.258 0.000 0.616 46 A CB -0.608 18.225 19.000 -0.279 0.000 0.823 46 A HN 0.476 nan 8.150 nan 0.000 0.442 47 L N -0.579 120.605 121.223 -0.065 0.000 2.079 47 L HA -0.161 4.181 4.340 0.004 0.000 0.210 47 L C 1.908 178.777 176.870 -0.002 0.000 1.081 47 L CA 0.992 55.838 54.840 0.010 0.000 0.752 47 L CB -0.569 41.557 42.059 0.112 0.000 0.896 47 L HN 0.348 nan 8.230 nan 0.000 0.433 48 L N -0.268 120.927 121.223 -0.046 0.000 2.627 48 L HA 0.153 4.495 4.340 0.004 0.000 0.233 48 L C 1.349 178.185 176.870 -0.056 0.000 1.144 48 L CA 0.490 55.302 54.840 -0.047 0.000 0.892 48 L CB -0.450 41.557 42.059 -0.087 0.000 1.039 48 L HN 0.502 nan 8.230 nan 0.000 0.442 49 G N -0.345 108.416 108.800 -0.065 0.000 2.157 49 G HA2 -0.224 3.739 3.960 0.004 0.000 0.239 49 G HA3 -0.224 3.739 3.960 0.004 0.000 0.239 49 G C 0.711 175.566 174.900 -0.075 0.000 0.982 49 G CA -0.059 45.007 45.100 -0.058 0.000 0.650 49 G HN 0.355 nan 8.290 nan 0.000 0.527 50 Q N -0.764 118.970 119.800 -0.110 0.000 2.217 50 Q HA 0.281 4.623 4.340 0.004 0.000 0.217 50 Q C 0.671 176.580 176.000 -0.151 0.000 0.844 50 Q CA 0.624 56.358 55.803 -0.114 0.000 0.957 50 Q CB 0.951 29.622 28.738 -0.113 0.000 1.127 50 Q HN 0.631 nan 8.270 nan 0.000 0.503 51 Q N -0.534 119.140 119.800 -0.210 0.000 2.534 51 Q HA 0.686 5.028 4.340 0.004 0.000 0.290 51 Q C -1.384 174.510 176.000 -0.177 0.000 0.991 51 Q CA -0.587 55.052 55.803 -0.274 0.000 0.783 51 Q CB 2.035 30.293 28.738 -0.800 0.000 1.470 51 Q HN 0.068 nan 8.270 nan 0.000 0.406 52 A N 1.478 124.266 122.820 -0.053 0.000 2.301 52 A HA 0.696 5.018 4.320 0.004 0.000 0.312 52 A C -0.514 177.135 177.584 0.108 0.000 1.182 52 A CA -0.473 51.579 52.037 0.025 0.000 0.826 52 A CB 0.380 19.418 19.000 0.063 0.000 1.134 52 A HN 0.564 nan 8.150 nan 0.000 0.501 53 L N 3.433 124.705 121.223 0.081 0.000 2.326 53 L HA 0.320 4.662 4.340 0.004 0.000 0.278 53 L C -2.012 174.929 176.870 0.118 0.000 1.092 53 L CA -1.868 53.059 54.840 0.145 0.000 0.810 53 L CB 1.321 43.434 42.059 0.089 0.000 1.153 53 L HN 0.478 nan 8.230 nan 0.000 0.439 54 P HA -0.015 nan 4.420 nan 0.000 0.269 54 P C 0.151 177.483 177.300 0.054 0.000 1.217 54 P CA -0.029 63.113 63.100 0.070 0.000 0.783 54 P CB 0.745 32.476 31.700 0.052 0.000 0.898 55 A N 2.153 124.995 122.820 0.037 0.000 1.908 55 A HA -0.233 4.089 4.320 0.004 0.000 0.218 55 A C 1.742 179.343 177.584 0.028 0.000 1.181 55 A CA 2.022 54.076 52.037 0.029 0.000 0.627 55 A CB -1.246 17.767 19.000 0.021 0.000 0.818 55 A HN 0.505 nan 8.150 nan 0.000 0.445 56 D N -0.092 120.324 120.400 0.026 0.000 2.144 56 D HA -0.026 4.617 4.640 0.004 0.000 0.200 56 D C 2.248 178.566 176.300 0.031 0.000 0.978 56 D CA 1.448 55.462 54.000 0.024 0.000 0.833 56 D CB -0.454 40.356 40.800 0.018 0.000 0.961 56 D HN 0.432 nan 8.370 nan 0.000 0.470 57 A N 1.140 123.985 122.820 0.042 0.000 1.902 57 A HA -0.061 4.261 4.320 0.004 0.000 0.217 57 A C 2.327 179.942 177.584 0.051 0.000 1.181 57 A CA 2.191 54.261 52.037 0.056 0.000 0.623 57 A CB -0.683 18.368 19.000 0.085 0.000 0.818 57 A HN 0.234 nan 8.150 nan 0.000 0.443 58 A N -0.347 122.502 122.820 0.048 0.000 1.902 58 A HA -0.165 4.157 4.320 0.004 0.000 0.217 58 A C 2.262 179.863 177.584 0.028 0.000 1.181 58 A CA 1.583 53.643 52.037 0.038 0.000 0.623 58 A CB -0.450 18.570 19.000 0.033 0.000 0.818 58 A HN 0.541 nan 8.150 nan 0.000 0.443 59 R N -1.358 119.158 120.500 0.025 0.000 2.075 59 R HA -0.054 4.289 4.340 0.004 0.000 0.232 59 R C 2.124 178.435 176.300 0.018 0.000 1.126 59 R CA 1.311 57.422 56.100 0.019 0.000 0.963 59 R CB -0.463 29.846 30.300 0.016 0.000 0.858 59 R HN 0.489 nan 8.270 nan 0.000 0.435 60 L N 0.756 121.993 121.223 0.022 0.000 1.994 60 L HA -0.167 4.175 4.340 0.004 0.000 0.208 60 L C 2.337 179.220 176.870 0.022 0.000 1.071 60 L CA 1.561 56.414 54.840 0.021 0.000 0.745 60 L CB -0.365 41.709 42.059 0.026 0.000 0.892 60 L HN 0.082 nan 8.230 nan 0.000 0.431 61 V N -2.740 117.191 119.914 0.029 0.000 2.515 61 V HA -0.028 4.095 4.120 0.004 0.000 0.250 61 V C 2.302 178.407 176.094 0.019 0.000 1.058 61 V CA 1.609 63.926 62.300 0.028 0.000 1.064 61 V CB -1.907 29.941 31.823 0.042 0.000 0.675 61 V HN 0.425 nan 8.190 nan 0.000 0.461 62 G N 0.041 108.851 108.800 0.018 0.000 2.418 62 G HA2 -0.122 3.841 3.960 0.004 0.000 0.217 62 G HA3 -0.122 3.841 3.960 0.004 0.000 0.217 62 G C 1.732 176.636 174.900 0.008 0.000 1.158 62 G CA 1.219 46.327 45.100 0.012 0.000 0.771 62 G HN 0.886 nan 8.290 nan 0.000 0.545 63 A N 0.908 123.733 122.820 0.008 0.000 1.877 63 A HA 0.014 4.336 4.320 0.004 0.000 0.216 63 A C 2.290 179.875 177.584 0.001 0.000 1.186 63 A CA 1.931 53.971 52.037 0.004 0.000 0.620 63 A CB -0.372 18.631 19.000 0.006 0.000 0.822 63 A HN 0.364 nan 8.150 nan 0.000 0.443 64 K N -0.687 119.714 120.400 0.001 0.000 2.103 64 K HA -0.051 4.271 4.320 0.004 0.000 0.207 64 K C 1.299 177.892 176.600 -0.012 0.000 1.048 64 K CA 1.402 57.686 56.287 -0.005 0.000 0.930 64 K CB -0.270 32.228 32.500 -0.004 0.000 0.716 64 K HN 0.454 nan 8.250 nan 0.000 0.444 65 L N 0.390 121.608 121.223 -0.009 0.000 2.640 65 L HA 0.055 4.398 4.340 0.004 0.000 0.230 65 L C -0.574 176.290 176.870 -0.009 0.000 1.123 65 L CA -0.145 54.687 54.840 -0.013 0.000 0.900 65 L CB 0.176 42.229 42.059 -0.010 0.000 1.146 65 L HN 0.137 nan 8.230 nan 0.000 0.484 66 D N 0.996 121.393 120.400 -0.006 0.000 2.699 66 D HA -0.166 4.476 4.640 0.004 0.000 0.239 66 D C -0.224 176.076 176.300 -0.002 0.000 1.136 66 D CA 0.862 54.860 54.000 -0.004 0.000 0.668 66 D CB -1.192 39.604 40.800 -0.006 0.000 1.060 66 D HN 0.189 nan 8.370 nan 0.000 0.429 67 L N 0.589 121.813 121.223 0.001 0.000 2.395 67 L HA 0.272 4.614 4.340 0.004 0.000 0.269 67 L C 1.340 178.212 176.870 0.003 0.000 1.133 67 L CA -0.856 53.986 54.840 0.003 0.000 0.812 67 L CB 0.648 42.710 42.059 0.006 0.000 1.125 67 L HN 0.027 nan 8.230 nan 0.000 0.452 68 D N 0.773 121.174 120.400 0.003 0.000 2.393 68 D HA -0.009 4.634 4.640 0.004 0.000 0.246 68 D C 0.643 176.945 176.300 0.004 0.000 1.275 68 D CA -0.367 53.635 54.000 0.003 0.000 0.979 68 D CB 0.689 41.490 40.800 0.002 0.000 1.101 68 D HN 0.338 nan 8.370 nan 0.000 0.505 69 E N -0.477 119.726 120.200 0.004 0.000 2.107 69 E HA -0.114 4.239 4.350 0.004 0.000 0.191 69 E C 1.371 177.974 176.600 0.005 0.000 0.982 69 E CA 0.873 57.276 56.400 0.005 0.000 0.809 69 E CB -0.234 29.469 29.700 0.004 0.000 0.756 69 E HN 0.479 nan 8.360 nan 0.000 0.459 70 D N 0.187 120.590 120.400 0.004 0.000 2.144 70 D HA -0.067 4.575 4.640 0.004 0.000 0.199 70 D C 1.990 178.293 176.300 0.005 0.000 0.984 70 D CA 0.887 54.889 54.000 0.004 0.000 0.834 70 D CB -0.179 40.623 40.800 0.003 0.000 0.955 70 D HN -0.011 nan 8.370 nan 0.000 0.465 71 S N 0.239 115.942 115.700 0.005 0.000 2.368 71 S HA -0.071 4.401 4.470 0.004 0.000 0.225 71 S C 2.192 176.797 174.600 0.008 0.000 1.030 71 S CA 0.495 58.698 58.200 0.006 0.000 0.999 71 S CB -0.126 63.077 63.200 0.006 0.000 0.844 71 S HN 0.265 nan 8.310 nan 0.000 0.459 72 I N 1.054 121.629 120.570 0.009 0.000 2.226 72 I HA -0.169 4.004 4.170 0.004 0.000 0.245 72 I C 2.310 178.434 176.117 0.012 0.000 1.100 72 I CA 0.718 62.025 61.300 0.011 0.000 1.374 72 I CB -0.309 37.698 38.000 0.011 0.000 1.057 72 I HN 0.221 nan 8.210 nan 0.000 0.413 73 L N 0.820 122.048 121.223 0.010 0.000 2.012 73 L HA -0.210 4.132 4.340 0.004 0.000 0.210 73 L C 2.337 179.212 176.870 0.008 0.000 1.073 73 L CA 1.879 56.724 54.840 0.009 0.000 0.748 73 L CB -0.502 41.562 42.059 0.007 0.000 0.891 73 L HN 0.128 nan 8.230 nan 0.000 0.431 74 L N -1.142 120.085 121.223 0.006 0.000 2.079 74 L HA -0.270 4.073 4.340 0.004 0.000 0.210 74 L C 2.498 179.369 176.870 0.003 0.000 1.081 74 L CA 1.315 56.157 54.840 0.004 0.000 0.752 74 L CB -0.555 41.505 42.059 0.002 0.000 0.896 74 L HN 0.332 nan 8.230 nan 0.000 0.433 75 L N -0.850 120.376 121.223 0.006 0.000 2.265 75 L HA -0.215 4.127 4.340 0.004 0.000 0.215 75 L C 2.317 179.193 176.870 0.011 0.000 1.117 75 L CA 1.029 55.871 54.840 0.004 0.000 0.782 75 L CB -0.292 41.773 42.059 0.010 0.000 0.914 75 L HN 0.374 nan 8.230 nan 0.000 0.441 76 Q N -0.994 118.816 119.800 0.017 0.000 2.424 76 Q HA 0.107 4.450 4.340 0.004 0.000 0.204 76 Q C 0.469 176.482 176.000 0.021 0.000 0.933 76 Q CA 0.063 55.881 55.803 0.026 0.000 0.929 76 Q CB 0.231 28.984 28.738 0.025 0.000 1.037 76 Q HN 0.461 nan 8.270 nan 0.000 0.511 77 M N 1.225 120.833 119.600 0.012 0.000 2.243 77 M HA 0.087 4.569 4.480 0.004 0.000 0.341 77 M C -0.104 176.201 176.300 0.008 0.000 1.130 77 M CA -0.250 55.056 55.300 0.009 0.000 1.162 77 M CB 0.613 33.215 32.600 0.004 0.000 1.497 77 M HN -0.010 nan 8.290 nan 0.000 0.456 78 I N 4.883 125.459 120.570 0.011 0.000 2.587 78 I HA 0.141 4.313 4.170 0.004 0.000 0.284 78 I C -1.836 174.280 176.117 -0.002 0.000 1.134 78 I CA -2.435 58.871 61.300 0.010 0.000 1.410 78 I CB -0.692 37.316 38.000 0.013 0.000 1.392 78 I HN 0.346 nan 8.210 nan 0.000 0.545 79 P HA 0.129 nan 4.420 nan 0.000 0.279 79 P C -0.506 176.784 177.300 -0.016 0.000 1.252 79 P CA -0.753 62.336 63.100 -0.018 0.000 0.811 79 P CB 1.524 33.203 31.700 -0.033 0.000 1.035 80 L N 3.187 124.400 121.223 -0.016 0.000 2.334 80 L HA 0.218 4.561 4.340 0.004 0.000 0.286 80 L C 0.535 177.392 176.870 -0.022 0.000 1.108 80 L CA -0.120 54.710 54.840 -0.016 0.000 0.875 80 L CB -0.908 41.143 42.059 -0.013 0.000 1.246 80 L HN 0.406 nan 8.230 nan 0.000 0.439 81 R N 3.196 123.682 120.500 -0.025 0.000 2.615 81 R HA 0.593 4.936 4.340 0.004 0.000 0.270 81 R C 0.108 176.389 176.300 -0.031 0.000 1.081 81 R CA 0.111 56.192 56.100 -0.032 0.000 1.154 81 R CB 0.883 31.162 30.300 -0.035 0.000 1.063 81 R HN 0.854 nan 8.270 nan 0.000 0.519 82 G N 0.376 109.155 108.800 -0.035 0.000 2.258 82 G HA2 -0.092 3.870 3.960 0.004 0.000 0.182 82 G HA3 -0.092 3.870 3.960 0.004 0.000 0.182 82 G C 0.138 175.019 174.900 -0.031 0.000 1.790 82 G CA -0.456 44.625 45.100 -0.032 0.000 1.128 82 G HN 0.836 nan 8.290 nan 0.000 0.606 83 C N 0.978 120.257 119.300 -0.035 0.000 2.594 83 C HA 0.558 5.020 4.460 0.004 0.000 0.265 83 C C 1.243 176.219 174.990 -0.023 0.000 1.351 83 C CA -0.459 58.539 59.018 -0.033 0.000 1.744 83 C CB -1.201 26.512 27.740 -0.044 0.000 1.890 83 C HN 0.561 nan 8.230 nan 0.000 0.551 84 I N 2.746 123.302 120.570 -0.023 0.000 2.371 84 I HA 0.170 4.342 4.170 0.004 0.000 0.290 84 I C 1.294 177.399 176.117 -0.020 0.000 1.028 84 I CA 0.236 61.524 61.300 -0.020 0.000 1.345 84 I CB 0.850 38.832 38.000 -0.029 0.000 1.407 84 I HN 0.173 nan 8.210 nan 0.000 0.501 85 D N 3.996 124.387 120.400 -0.015 0.000 2.104 85 D HA -0.233 4.409 4.640 0.004 0.000 0.194 85 D C 0.595 176.884 176.300 -0.018 0.000 0.994 85 D CA 1.687 55.679 54.000 -0.014 0.000 0.830 85 D CB 0.263 41.057 40.800 -0.009 0.000 0.959 85 D HN 0.586 nan 8.370 nan 0.000 0.452 86 D N -1.513 118.872 120.400 -0.025 0.000 2.846 86 D HA 0.227 4.869 4.640 0.004 0.000 0.279 86 D C 0.009 176.282 176.300 -0.045 0.000 1.222 86 D CA -0.313 53.670 54.000 -0.028 0.000 0.769 86 D CB -0.051 40.736 40.800 -0.022 0.000 1.299 86 D HN 0.155 nan 8.370 nan 0.000 0.537 87 R N -0.124 120.344 120.500 -0.052 0.000 1.373 87 R HA -0.193 4.150 4.340 0.004 0.000 0.053 87 R C 0.025 176.228 176.300 -0.161 0.000 0.951 87 R CA 1.215 57.271 56.100 -0.074 0.000 1.972 87 R CB -1.510 28.759 30.300 -0.052 0.000 0.285 87 R HN 0.308 nan 8.270 nan 0.000 0.723 88 I N 3.296 123.753 120.570 -0.189 0.000 2.378 88 I HA 0.341 4.513 4.170 0.004 0.000 0.291 88 I C -2.097 173.937 176.117 -0.137 0.000 0.992 88 I CA -2.930 58.164 61.300 -0.343 0.000 1.154 88 I CB 0.830 38.670 38.000 -0.266 0.000 1.315 88 I HN -0.038 nan 8.210 nan 0.000 0.448 89 P HA 0.113 nan 4.420 nan 0.000 0.266 89 P C 0.978 178.353 177.300 0.125 0.000 1.195 89 P CA 0.084 63.222 63.100 0.063 0.000 0.768 89 P CB 0.569 32.350 31.700 0.136 0.000 0.838 90 T N -2.023 112.568 114.554 0.062 0.000 3.051 90 T HA 0.016 4.368 4.350 0.004 0.000 0.255 90 T C 0.504 175.229 174.700 0.042 0.000 1.085 90 T CA 0.159 62.274 62.100 0.026 0.000 1.109 90 T CB -0.481 68.387 68.868 -0.000 0.000 0.921 90 T HN 0.310 nan 8.240 nan 0.000 0.488 91 D N 2.679 123.129 120.400 0.083 0.000 2.348 91 D HA 0.251 4.893 4.640 0.004 0.000 0.253 91 D C -1.566 174.820 176.300 0.143 0.000 1.161 91 D CA -2.160 51.893 54.000 0.089 0.000 0.876 91 D CB 1.508 42.361 40.800 0.089 0.000 1.160 91 D HN -0.058 nan 8.370 nan 0.000 0.459 92 P HA -0.165 nan 4.420 nan 0.000 0.215 92 P C 1.107 178.515 177.300 0.180 0.000 1.157 92 P CA 1.440 64.618 63.100 0.130 0.000 0.874 92 P CB 0.100 31.837 31.700 0.062 0.000 0.790 93 T N -0.928 113.716 114.554 0.151 0.000 2.684 93 T HA -0.154 4.198 4.350 0.004 0.000 0.267 93 T C 1.823 176.691 174.700 0.279 0.000 1.036 93 T CA 1.564 63.770 62.100 0.177 0.000 1.148 93 T CB -0.774 68.190 68.868 0.160 0.000 0.863 93 T HN 0.110 nan 8.240 nan 0.000 0.436 94 M N -0.150 119.610 119.600 0.266 0.000 2.200 94 M HA 0.104 4.586 4.480 0.004 0.000 0.265 94 M C 2.075 178.568 176.300 0.322 0.000 1.066 94 M CA 1.224 56.712 55.300 0.312 0.000 1.127 94 M CB -0.451 32.258 32.600 0.183 0.000 1.379 94 M HN 0.162 nan 8.290 nan 0.000 0.420 95 F N 1.587 121.628 119.950 0.151 0.000 2.161 95 F HA -0.238 4.286 4.527 -0.004 0.000 0.300 95 F C 2.383 178.273 175.800 0.150 0.000 1.089 95 F CA 1.610 59.699 58.000 0.147 0.000 1.282 95 F CB -0.132 38.920 39.000 0.086 0.000 1.010 95 F HN -0.016 nan 8.300 nan 0.000 0.485 96 R N -0.081 120.479 120.500 0.099 0.000 2.127 96 R HA -0.189 4.154 4.340 0.004 0.000 0.238 96 R C 2.155 178.265 176.300 -0.316 0.000 1.134 96 R CA 1.555 57.572 56.100 -0.139 0.000 0.975 96 R CB -1.584 28.564 30.300 -0.254 0.000 0.865 96 R HN 0.377 nan 8.270 nan 0.000 0.447 97 F N -0.777 119.158 119.950 -0.026 0.000 2.206 97 F HA -0.168 4.360 4.527 0.001 0.000 0.298 97 F C 2.376 178.122 175.800 -0.089 0.000 1.090 97 F CA 0.966 58.946 58.000 -0.034 0.000 1.323 97 F CB -0.709 38.292 39.000 0.001 0.000 1.028 97 F HN 0.000 nan 8.300 nan 0.000 0.492 98 Y N 1.179 121.397 120.300 -0.136 0.000 2.181 98 Y HA -0.243 4.312 4.550 0.008 0.000 0.288 98 Y C 2.453 178.135 175.900 -0.362 0.000 1.146 98 Y CA 1.969 59.902 58.100 -0.280 0.000 1.164 98 Y CB -0.536 37.666 38.460 -0.430 0.000 0.982 98 Y HN 0.184 nan 8.280 nan 0.000 0.515 99 E N -0.147 119.724 120.200 -0.550 0.000 2.110 99 E HA -0.235 4.117 4.350 0.004 0.000 0.193 99 E C 2.077 178.538 176.600 -0.233 0.000 0.988 99 E CA 1.466 57.623 56.400 -0.405 0.000 0.804 99 E CB -0.223 29.364 29.700 -0.187 0.000 0.745 99 E HN 0.579 nan 8.360 nan 0.000 0.458 100 M N 0.321 119.832 119.600 -0.149 0.000 2.195 100 M HA -0.208 4.274 4.480 0.004 0.000 0.260 100 M C 2.156 178.450 176.300 -0.010 0.000 1.066 100 M CA 1.338 56.635 55.300 -0.006 0.000 1.089 100 M CB -0.153 32.457 32.600 0.018 0.000 1.377 100 M HN 0.220 nan 8.290 nan 0.000 0.411 101 L N -0.962 120.166 121.223 -0.157 0.000 2.131 101 L HA -0.141 4.201 4.340 0.004 0.000 0.206 101 L C 2.660 179.378 176.870 -0.254 0.000 1.087 101 L CA 0.687 55.417 54.840 -0.184 0.000 0.767 101 L CB -0.746 41.166 42.059 -0.245 0.000 0.917 101 L HN 0.316 nan 8.230 nan 0.000 0.441 102 Q N -0.115 119.441 119.800 -0.406 0.000 2.170 102 Q HA -0.138 4.204 4.340 0.004 0.000 0.203 102 Q C 2.304 178.187 176.000 -0.195 0.000 0.976 102 Q CA 1.347 56.963 55.803 -0.312 0.000 0.858 102 Q CB -0.067 28.481 28.738 -0.316 0.000 0.907 102 Q HN 0.403 nan 8.270 nan 0.000 0.433 103 V N -1.283 118.517 119.914 -0.191 0.000 2.426 103 V HA -0.141 3.981 4.120 0.004 0.000 0.242 103 V C 1.149 177.013 176.094 -0.383 0.000 1.036 103 V CA 1.259 63.386 62.300 -0.287 0.000 1.044 103 V CB -0.312 31.314 31.823 -0.329 0.000 0.688 103 V HN 0.258 nan 8.190 nan 0.000 0.462 104 Y N 0.383 120.636 120.300 -0.079 0.000 2.507 104 Y HA 0.368 4.921 4.550 0.004 0.000 0.254 104 Y C 2.160 178.024 175.900 -0.060 0.000 1.171 104 Y CA 0.312 58.378 58.100 -0.056 0.000 1.238 104 Y CB 0.133 38.566 38.460 -0.044 0.000 1.148 104 Y HN 0.215 nan 8.280 nan 0.000 0.525 105 G N 0.313 109.129 108.800 0.026 0.000 2.421 105 G HA2 -0.310 3.653 3.960 0.004 0.000 0.216 105 G HA3 -0.310 3.653 3.960 0.004 0.000 0.216 105 G C 1.807 176.708 174.900 0.002 0.000 1.171 105 G CA 1.814 46.912 45.100 -0.004 0.000 0.775 105 G HN 0.421 nan 8.290 nan 0.000 0.543 106 T N -1.685 112.867 114.554 -0.004 0.000 2.867 106 T HA -0.073 4.280 4.350 0.004 0.000 0.268 106 T C 2.299 177.014 174.700 0.024 0.000 1.057 106 T CA 1.933 64.036 62.100 0.006 0.000 1.136 106 T CB -0.623 68.244 68.868 -0.002 0.000 0.874 106 T HN 0.158 nan 8.240 nan 0.000 0.466 107 T N 2.407 116.992 114.554 0.051 0.000 2.777 107 T HA 0.128 4.481 4.350 0.004 0.000 0.266 107 T C 1.882 176.619 174.700 0.061 0.000 1.040 107 T CA 1.061 63.213 62.100 0.086 0.000 1.141 107 T CB -0.489 68.497 68.868 0.197 0.000 0.868 107 T HN 0.291 nan 8.240 nan 0.000 0.444 108 L N 0.773 122.029 121.223 0.055 0.000 2.046 108 L HA -0.110 4.232 4.340 0.004 0.000 0.208 108 L C 2.696 179.534 176.870 -0.053 0.000 1.077 108 L CA 1.402 56.247 54.840 0.008 0.000 0.747 108 L CB -0.482 41.580 42.059 0.005 0.000 0.896 108 L HN 0.224 nan 8.230 nan 0.000 0.432 109 K N 0.468 120.826 120.400 -0.070 0.000 2.009 109 K HA -0.234 4.088 4.320 0.004 0.000 0.210 109 K C 2.157 178.637 176.600 -0.199 0.000 1.049 109 K CA 1.626 57.807 56.287 -0.176 0.000 0.929 109 K CB -0.178 32.285 32.500 -0.062 0.000 0.714 109 K HN 0.251 nan 8.250 nan 0.000 0.440 110 A N 1.387 124.190 122.820 -0.028 0.000 1.883 110 A HA -0.142 4.180 4.320 0.004 0.000 0.217 110 A C 2.177 179.782 177.584 0.035 0.000 1.186 110 A CA 1.591 53.653 52.037 0.043 0.000 0.624 110 A CB -0.666 18.367 19.000 0.054 0.000 0.822 110 A HN 0.370 nan 8.150 nan 0.000 0.444 111 L N -0.707 120.527 121.223 0.018 0.000 2.156 111 L HA -0.095 4.248 4.340 0.004 0.000 0.208 111 L C 2.453 179.361 176.870 0.064 0.000 1.095 111 L CA 0.580 55.441 54.840 0.035 0.000 0.770 111 L CB -0.510 41.571 42.059 0.037 0.000 0.914 111 L HN 0.231 nan 8.230 nan 0.000 0.439 112 V N -0.555 119.369 119.914 0.017 0.000 2.295 112 V HA -0.284 3.838 4.120 0.004 0.000 0.246 112 V C 2.553 178.714 176.094 0.112 0.000 1.049 112 V CA 1.652 63.998 62.300 0.076 0.000 1.024 112 V CB -0.709 31.031 31.823 -0.138 0.000 0.648 112 V HN 0.451 nan 8.190 nan 0.000 0.447 113 H N -0.257 118.877 119.070 0.106 0.000 2.389 113 H HA -0.114 4.444 4.556 0.003 0.000 0.299 113 H C 2.307 177.663 175.328 0.046 0.000 1.081 113 H CA 1.740 57.838 56.048 0.084 0.000 1.345 113 H CB -0.095 29.709 29.762 0.071 0.000 1.393 113 H HN 0.590 nan 8.280 nan 0.000 0.520 114 E N 1.277 121.558 120.200 0.135 0.000 2.047 114 E HA -0.125 4.227 4.350 0.004 0.000 0.191 114 E C 1.824 178.403 176.600 -0.035 0.000 0.987 114 E CA 0.957 57.386 56.400 0.048 0.000 0.799 114 E CB 0.220 29.937 29.700 0.030 0.000 0.752 114 E HN 0.325 nan 8.360 nan 0.000 0.449 115 K N -1.097 119.256 120.400 -0.079 0.000 2.116 115 K HA -0.041 4.281 4.320 0.004 0.000 0.203 115 K C 1.489 177.742 176.600 -0.580 0.000 1.052 115 K CA 1.141 57.228 56.287 -0.334 0.000 0.952 115 K CB 0.116 32.361 32.500 -0.425 0.000 0.729 115 K HN 0.161 nan 8.250 nan 0.000 0.446 116 F N -0.926 118.854 119.950 -0.284 0.000 2.537 116 F HA 0.279 4.809 4.527 0.005 0.000 0.275 116 F C 1.081 176.586 175.800 -0.491 0.000 0.947 116 F CA 0.327 57.941 58.000 -0.642 0.000 1.238 116 F CB 0.913 39.155 39.000 -1.265 0.000 1.071 116 F HN 0.092 nan 8.300 nan 0.000 0.749 117 G N -0.055 108.756 108.800 0.019 0.000 2.334 117 G HA2 0.008 3.971 3.960 0.004 0.000 0.315 117 G HA3 0.008 3.971 3.960 0.004 0.000 0.315 117 G C -1.874 173.258 174.900 0.386 0.000 1.284 117 G CA -0.980 44.242 45.100 0.203 0.000 0.985 117 G HN -0.019 nan 8.290 nan 0.000 0.504 118 D N 0.364 120.915 120.400 0.252 0.000 2.423 118 D HA 0.563 5.206 4.640 0.004 0.000 0.238 118 D C 1.005 177.519 176.300 0.358 0.000 1.142 118 D CA 2.434 56.528 54.000 0.156 0.000 0.884 118 D CB 0.867 41.669 40.800 0.004 0.000 1.199 118 D HN 1.881 nan 8.370 nan 0.000 0.438 119 G N 1.227 110.238 108.800 0.352 0.000 2.236 119 G HA2 0.155 4.117 3.960 0.004 0.000 0.231 119 G HA3 0.155 4.117 3.960 0.004 0.000 0.231 119 G C -0.880 174.181 174.900 0.268 0.000 1.334 119 G CA -0.175 45.067 45.100 0.237 0.000 1.137 119 G HN 0.886 nan 8.290 nan 0.000 0.482 120 I N -2.407 118.251 120.570 0.145 0.000 3.074 120 I HA 0.808 4.980 4.170 0.004 0.000 0.310 120 I C -0.702 175.446 176.117 0.051 0.000 1.153 120 I CA -1.612 59.734 61.300 0.076 0.000 0.993 120 I CB 2.111 40.116 38.000 0.009 0.000 1.237 120 I HN 0.450 nan 8.210 nan 0.000 0.443 121 I N 2.357 122.907 120.570 -0.033 0.000 2.315 121 I HA 0.240 4.413 4.170 0.004 0.000 0.291 121 I C 0.713 176.804 176.117 -0.043 0.000 1.006 121 I CA 0.040 61.299 61.300 -0.068 0.000 1.265 121 I CB 1.061 38.990 38.000 -0.117 0.000 1.387 121 I HN 0.721 nan 8.210 nan 0.000 0.475 122 S N 4.454 120.144 115.700 -0.016 0.000 2.549 122 S HA 0.250 4.723 4.470 0.004 0.000 0.286 122 S C 1.040 175.605 174.600 -0.059 0.000 1.314 122 S CA -0.104 58.085 58.200 -0.019 0.000 1.062 122 S CB 0.652 63.864 63.200 0.021 0.000 0.865 122 S HN 0.742 nan 8.310 nan 0.000 0.498 123 A N 5.178 127.889 122.820 -0.183 0.000 2.337 123 A HA 0.290 4.612 4.320 0.004 0.000 0.227 123 A C 1.145 178.625 177.584 -0.174 0.000 1.259 123 A CA -0.074 51.708 52.037 -0.425 0.000 0.870 123 A CB -0.203 18.549 19.000 -0.413 0.000 0.927 123 A HN 0.762 nan 8.150 nan 0.000 0.497 124 I N -1.256 119.318 120.570 0.006 0.000 3.570 124 I HA 0.090 4.263 4.170 0.004 0.000 0.270 124 I C 0.384 176.578 176.117 0.128 0.000 1.162 124 I CA 0.421 61.760 61.300 0.064 0.000 1.413 124 I CB -0.920 37.092 38.000 0.019 0.000 1.437 124 I HN 0.265 nan 8.210 nan 0.000 0.457 125 N N 2.310 121.074 118.700 0.107 0.000 2.739 125 N HA 0.086 4.828 4.740 0.004 0.000 0.266 125 N C -1.448 174.172 175.510 0.182 0.000 1.168 125 N CA 0.194 53.305 53.050 0.102 0.000 1.055 125 N CB -0.498 38.020 38.487 0.052 0.000 1.393 125 N HN 0.069 nan 8.380 nan 0.000 0.514 126 F N 1.568 121.513 119.950 -0.008 0.000 2.672 126 F HA 0.424 4.955 4.527 0.007 0.000 0.311 126 F C -1.498 174.305 175.800 0.004 0.000 1.113 126 F CA -0.757 57.240 58.000 -0.007 0.000 0.996 126 F CB 1.149 40.144 39.000 -0.009 0.000 1.286 126 F HN 0.034 nan 8.300 nan 0.000 0.441 127 K N 5.475 125.316 120.400 -0.931 0.000 2.512 127 K HA 0.790 5.113 4.320 0.004 0.000 0.263 127 K C -1.828 174.172 176.600 -0.999 0.000 0.966 127 K CA -1.013 54.870 56.287 -0.673 0.000 0.851 127 K CB 2.810 35.110 32.500 -0.334 0.000 1.395 127 K HN 0.538 nan 8.250 nan 0.000 0.440 128 L N -0.709 120.233 121.223 -0.468 0.000 2.409 128 L HA 0.706 5.048 4.340 0.004 0.000 0.255 128 L C -1.458 175.332 176.870 -0.133 0.000 1.027 128 L CA -0.542 54.124 54.840 -0.290 0.000 0.834 128 L CB 1.582 43.574 42.059 -0.112 0.000 1.426 128 L HN 0.877 nan 8.230 nan 0.000 0.411 129 D N 0.346 120.689 120.400 -0.094 0.000 2.609 129 D HA 0.559 5.201 4.640 0.004 0.000 0.239 129 D C -1.484 174.797 176.300 -0.033 0.000 1.229 129 D CA -0.371 53.596 54.000 -0.055 0.000 0.808 129 D CB 2.752 43.522 40.800 -0.049 0.000 1.448 129 D HN 0.426 nan 8.370 nan 0.000 0.433 130 V N 0.809 120.712 119.914 -0.018 0.000 2.444 130 V HA 0.431 4.553 4.120 0.004 0.000 0.294 130 V C -0.122 175.979 176.094 0.012 0.000 1.022 130 V CA -0.672 61.630 62.300 0.003 0.000 0.850 130 V CB 1.574 33.399 31.823 0.003 0.000 0.992 130 V HN 0.420 nan 8.190 nan 0.000 0.426 131 K N 3.370 123.782 120.400 0.020 0.000 2.316 131 K HA 0.553 4.875 4.320 0.004 0.000 0.251 131 K C -0.792 175.825 176.600 0.028 0.000 0.934 131 K CA -0.956 55.342 56.287 0.019 0.000 0.802 131 K CB 3.116 35.623 32.500 0.012 0.000 1.171 131 K HN 0.609 nan 8.250 nan 0.000 0.426 132 K N 1.971 122.387 120.400 0.027 0.000 2.156 132 K HA 0.410 4.733 4.320 0.004 0.000 0.271 132 K C -1.142 175.471 176.600 0.022 0.000 0.995 132 K CA -0.521 55.783 56.287 0.029 0.000 0.890 132 K CB 1.133 33.652 32.500 0.031 0.000 1.073 132 K HN 0.291 nan 8.250 nan 0.000 0.454 133 V N 2.754 122.680 119.914 0.021 0.000 2.760 133 V HA 0.482 4.605 4.120 0.004 0.000 0.309 133 V C -0.577 175.526 176.094 0.015 0.000 1.077 133 V CA -1.141 61.168 62.300 0.015 0.000 0.910 133 V CB 1.715 33.546 31.823 0.013 0.000 1.008 133 V HN 1.028 nan 8.190 nan 0.000 0.424 134 A N 2.333 125.161 122.820 0.012 0.000 2.477 134 A HA 0.385 4.707 4.320 0.004 0.000 0.246 134 A C 0.007 177.597 177.584 0.010 0.000 1.078 134 A CA 0.057 52.101 52.037 0.012 0.000 0.770 134 A CB 0.123 19.128 19.000 0.010 0.000 1.011 134 A HN 0.834 nan 8.150 nan 0.000 0.494 135 D N 3.251 123.657 120.400 0.010 0.000 2.295 135 D HA 0.237 4.879 4.640 0.004 0.000 0.248 135 D C -1.321 174.984 176.300 0.007 0.000 1.154 135 D CA -1.766 52.239 54.000 0.009 0.000 0.857 135 D CB 1.278 42.084 40.800 0.009 0.000 1.117 135 D HN 0.232 nan 8.370 nan 0.000 0.468 136 P HA -0.159 nan 4.420 nan 0.000 0.218 136 P C 0.467 177.771 177.300 0.005 0.000 1.146 136 P CA 1.092 64.195 63.100 0.005 0.000 0.813 136 P CB 0.367 32.070 31.700 0.004 0.000 0.778 137 E N -0.583 119.620 120.200 0.006 0.000 2.502 137 E HA 0.289 4.641 4.350 0.004 0.000 0.194 137 E C 0.761 177.364 176.600 0.006 0.000 1.062 137 E CA 0.182 56.585 56.400 0.006 0.000 0.867 137 E CB -0.126 29.578 29.700 0.006 0.000 0.888 137 E HN 0.246 nan 8.360 nan 0.000 0.510 138 G N -0.256 108.548 108.800 0.007 0.000 2.640 138 G HA2 0.281 4.243 3.960 0.004 0.000 0.686 138 G HA3 0.281 4.243 3.960 0.004 0.000 0.686 138 G C 0.096 175.002 174.900 0.009 0.000 1.229 138 G CA -0.645 44.459 45.100 0.008 0.000 0.796 138 G HN 0.550 nan 8.290 nan 0.000 0.654 139 G N 0.600 109.406 108.800 0.010 0.000 2.627 139 G HA2 0.399 4.362 3.960 0.004 0.000 0.214 139 G HA3 0.399 4.362 3.960 0.004 0.000 0.214 139 G C -0.543 174.365 174.900 0.013 0.000 1.331 139 G CA 0.370 45.477 45.100 0.012 0.000 0.891 139 G HN 1.510 nan 8.290 nan 0.000 0.539 140 E N 0.209 120.418 120.200 0.016 0.000 2.343 140 E HA 0.670 5.023 4.350 0.004 0.000 0.270 140 E C 0.039 176.650 176.600 0.020 0.000 0.895 140 E CA -0.734 55.677 56.400 0.018 0.000 0.767 140 E CB 2.119 31.832 29.700 0.022 0.000 1.248 140 E HN 0.650 nan 8.360 nan 0.000 0.440 141 R N 0.193 120.705 120.500 0.021 0.000 2.807 141 R HA 0.759 5.101 4.340 0.004 0.000 0.276 141 R C -0.798 175.522 176.300 0.032 0.000 0.979 141 R CA -1.034 55.080 56.100 0.023 0.000 0.928 141 R CB 2.152 32.462 30.300 0.017 0.000 1.191 141 R HN 0.501 nan 8.270 nan 0.000 0.471 142 A N 1.825 124.671 122.820 0.043 0.000 2.276 142 A HA 0.502 4.824 4.320 0.004 0.000 0.316 142 A C -0.459 177.160 177.584 0.058 0.000 1.229 142 A CA -0.593 51.481 52.037 0.062 0.000 0.851 142 A CB 1.034 20.095 19.000 0.103 0.000 1.165 142 A HN 0.385 nan 8.150 nan 0.000 0.513 143 V N 4.309 124.251 119.914 0.047 0.000 2.328 143 V HA 0.317 4.439 4.120 0.004 0.000 0.278 143 V C -0.569 175.553 176.094 0.045 0.000 1.021 143 V CA -0.038 62.285 62.300 0.038 0.000 0.838 143 V CB 0.716 32.551 31.823 0.019 0.000 0.999 143 V HN 0.705 nan 8.190 nan 0.000 0.447 144 I N 4.138 124.748 120.570 0.066 0.000 2.355 144 I HA 0.373 4.545 4.170 0.004 0.000 0.288 144 I C 0.434 176.573 176.117 0.036 0.000 0.999 144 I CA 0.277 61.614 61.300 0.062 0.000 1.163 144 I CB 1.885 39.960 38.000 0.126 0.000 1.316 144 I HN 0.484 nan 8.210 nan 0.000 0.454 145 T N 7.504 122.058 114.554 -0.001 0.000 2.743 145 T HA 0.567 4.919 4.350 0.004 0.000 0.292 145 T C -0.117 174.552 174.700 -0.053 0.000 0.972 145 T CA -0.447 61.641 62.100 -0.021 0.000 0.967 145 T CB 0.347 69.191 68.868 -0.041 0.000 0.926 145 T HN 0.241 nan 8.240 nan 0.000 0.459 146 L N 3.655 124.874 121.223 -0.006 0.000 2.282 146 L HA 0.576 4.918 4.340 0.004 0.000 0.288 146 L C -0.038 176.802 176.870 -0.051 0.000 1.033 146 L CA -0.779 54.073 54.840 0.020 0.000 0.807 146 L CB 0.980 43.191 42.059 0.253 0.000 1.209 146 L HN 0.511 nan 8.230 nan 0.000 0.423 147 D N 2.878 123.102 120.400 -0.294 0.000 2.421 147 D HA 0.518 5.160 4.640 0.004 0.000 0.254 147 D C -0.488 175.736 176.300 -0.127 0.000 1.238 147 D CA -0.139 53.756 54.000 -0.176 0.000 0.919 147 D CB 1.732 42.405 40.800 -0.211 0.000 1.152 147 D HN 0.611 nan 8.370 nan 0.000 0.552 148 G N 1.981 110.837 108.800 0.095 0.000 2.524 148 G HA2 0.449 4.412 3.960 0.004 0.000 0.310 148 G HA3 0.449 4.412 3.960 0.004 0.000 0.310 148 G C -0.662 174.280 174.900 0.069 0.000 1.279 148 G CA -0.884 44.334 45.100 0.196 0.000 0.974 148 G HN 0.307 nan 8.290 nan 0.000 0.484 149 K N 0.442 120.884 120.400 0.069 0.000 2.412 149 K HA 0.177 4.499 4.320 0.004 0.000 0.281 149 K C -0.538 176.074 176.600 0.021 0.000 1.027 149 K CA -0.419 55.895 56.287 0.046 0.000 0.989 149 K CB 0.195 32.716 32.500 0.034 0.000 0.935 149 K HN 0.442 nan 8.250 nan 0.000 0.475 150 Y N 5.209 125.433 120.300 -0.127 0.000 2.436 150 Y HA 0.304 4.856 4.550 0.003 0.000 0.336 150 Y C -1.245 174.631 175.900 -0.041 0.000 1.049 150 Y CA -0.445 57.552 58.100 -0.172 0.000 1.294 150 Y CB 0.304 38.656 38.460 -0.179 0.000 1.179 150 Y HN 0.478 nan 8.280 nan 0.000 0.520 151 L N 10.231 131.149 121.223 -0.508 0.000 2.294 151 L HA 0.476 4.819 4.340 0.004 0.000 0.283 151 L C -2.196 174.219 176.870 -0.758 0.000 1.015 151 L CA -1.880 52.640 54.840 -0.532 0.000 0.831 151 L CB 1.536 43.459 42.059 -0.227 0.000 1.217 151 L HN 0.577 nan 8.230 nan 0.000 0.420 152 P HA 0.108 nan 4.420 nan 0.000 0.275 152 P C -0.621 176.602 177.300 -0.128 0.000 1.228 152 P CA -0.340 62.492 63.100 -0.445 0.000 0.786 152 P CB 0.842 32.422 31.700 -0.199 0.000 0.927 153 T N 3.710 118.270 114.554 0.009 0.000 2.738 153 T HA 0.259 4.611 4.350 0.004 0.000 0.298 153 T C 0.160 174.902 174.700 0.070 0.000 0.962 153 T CA -0.276 61.852 62.100 0.047 0.000 0.972 153 T CB 0.177 69.085 68.868 0.065 0.000 0.928 153 T HN 0.266 nan 8.240 nan 0.000 0.474 154 K N 3.513 123.963 120.400 0.085 0.000 2.267 154 K HA 0.572 4.894 4.320 0.004 0.000 0.246 154 K C -2.311 174.377 176.600 0.148 0.000 0.954 154 K CA -1.985 54.361 56.287 0.099 0.000 0.824 154 K CB 1.101 33.653 32.500 0.086 0.000 1.167 154 K HN 0.324 nan 8.250 nan 0.000 0.431 155 P HA 0.155 nan 4.420 nan 0.000 0.272 155 P C -0.970 176.410 177.300 0.133 0.000 1.230 155 P CA -0.206 62.907 63.100 0.022 0.000 0.788 155 P CB 0.276 31.952 31.700 -0.040 0.000 0.949 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574