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 2q7r_1_D DATA FIRST_RESID 2 DATA SEQUENCE DQETVGNVVL LAIVTLISVV QNGFFAHKVE HESRTQNGRS FQRTGTLAFE DATA SEQUENCE RVYTANQNCV DAYPTFLAVL WSAGLLCSQV PAAFAGLXYL FVRQKYFVGY DATA SEQUENCE LGERTQSTPG YIFGKRIILF LFLXSVAGIF NYYLIFFFGS DFENYIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.007 0.000 2.045 2 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 Q N 1.201 121.005 119.800 0.007 0.000 2.294 3 Q HA -0.316 4.025 4.340 0.000 0.000 0.215 3 Q C 1.422 177.428 176.000 0.010 0.000 1.000 3 Q CA 2.602 58.411 55.803 0.009 0.000 0.916 3 Q CB 0.067 28.810 28.738 0.008 0.000 0.932 3 Q HN 0.614 nan 8.270 nan 0.000 0.420 4 E N -0.721 119.485 120.200 0.009 0.000 2.001 4 E HA -0.205 4.145 4.350 0.000 0.000 0.195 4 E C 1.947 178.554 176.600 0.012 0.000 1.002 4 E CA 2.306 58.712 56.400 0.010 0.000 0.819 4 E CB -0.535 29.170 29.700 0.008 0.000 0.769 4 E HN 0.662 nan 8.360 nan 0.000 0.454 5 T N -0.309 114.253 114.554 0.012 0.000 2.653 5 T HA -0.186 4.164 4.350 0.000 0.000 0.268 5 T C 2.157 176.873 174.700 0.027 0.000 1.035 5 T CA 2.360 64.471 62.100 0.017 0.000 1.154 5 T CB -1.155 67.721 68.868 0.013 0.000 0.862 5 T HN 0.072 nan 8.240 nan 0.000 0.441 6 V N 2.182 122.111 119.914 0.025 0.000 2.527 6 V HA -0.143 3.977 4.120 0.000 0.000 0.255 6 V C 3.019 179.133 176.094 0.033 0.000 1.081 6 V CA 1.849 64.169 62.300 0.033 0.000 1.092 6 V CB -1.749 30.090 31.823 0.025 0.000 0.673 6 V HN 0.767 nan 8.190 nan 0.000 0.470 7 G N 1.151 109.965 108.800 0.023 0.000 2.434 7 G HA2 -0.250 3.710 3.960 0.000 0.000 0.214 7 G HA3 -0.250 3.710 3.960 0.000 0.000 0.214 7 G C 0.977 175.886 174.900 0.015 0.000 1.202 7 G CA 0.756 45.866 45.100 0.017 0.000 0.788 7 G HN 0.714 nan 8.290 nan 0.000 0.539 8 N N 0.427 119.137 118.700 0.017 0.000 2.523 8 N HA 0.193 4.934 4.740 0.000 0.000 0.208 8 N C 0.795 176.316 175.510 0.018 0.000 1.313 8 N CA 0.465 53.521 53.050 0.011 0.000 0.853 8 N CB 0.655 39.149 38.487 0.012 0.000 1.090 8 N HN 0.354 nan 8.380 nan 0.000 0.463 9 V N -4.663 115.267 119.914 0.027 0.000 3.289 9 V HA 0.097 4.218 4.120 0.000 0.000 0.262 9 V C 1.291 177.395 176.094 0.017 0.000 1.707 9 V CA -0.196 62.133 62.300 0.048 0.000 1.024 9 V CB -0.236 31.710 31.823 0.205 0.000 0.871 9 V HN 0.013 nan 8.190 nan 0.000 0.397 10 V N 1.787 121.714 119.914 0.022 0.000 2.277 10 V HA -0.270 3.850 4.120 0.000 0.000 0.253 10 V C 2.609 178.691 176.094 -0.019 0.000 1.067 10 V CA 3.038 65.350 62.300 0.019 0.000 1.047 10 V CB -0.522 31.311 31.823 0.016 0.000 0.649 10 V HN 0.574 nan 8.190 nan 0.000 0.447 11 L N -0.994 120.195 121.223 -0.056 0.000 2.012 11 L HA -0.204 4.136 4.340 0.000 0.000 0.210 11 L C 2.385 179.156 176.870 -0.165 0.000 1.073 11 L CA 2.080 56.869 54.840 -0.084 0.000 0.748 11 L CB -1.714 40.299 42.059 -0.077 0.000 0.891 11 L HN 0.326 nan 8.230 nan 0.000 0.431 12 L N -0.176 120.854 121.223 -0.321 0.000 2.012 12 L HA -0.202 4.139 4.340 0.000 0.000 0.210 12 L C 2.882 179.560 176.870 -0.320 0.000 1.073 12 L CA 1.318 55.755 54.840 -0.671 0.000 0.748 12 L CB -0.850 40.266 42.059 -1.573 0.000 0.891 12 L HN 0.245 nan 8.230 nan 0.000 0.431 13 A N 0.367 123.186 122.820 -0.002 0.000 1.865 13 A HA -0.223 4.097 4.320 0.000 0.000 0.217 13 A C 2.213 179.855 177.584 0.096 0.000 1.191 13 A CA 1.841 54.010 52.037 0.221 0.000 0.623 13 A CB -0.758 18.361 19.000 0.200 0.000 0.826 13 A HN 0.271 nan 8.150 nan 0.000 0.444 14 I N -0.977 119.611 120.570 0.030 0.000 2.053 14 I HA -0.279 3.891 4.170 0.000 0.000 0.236 14 I C 2.447 178.570 176.117 0.010 0.000 1.038 14 I CA 1.924 63.234 61.300 0.017 0.000 1.304 14 I CB -0.379 37.620 38.000 -0.002 0.000 1.023 14 I HN 0.225 nan 8.210 nan 0.000 0.395 15 V N 0.220 120.114 119.914 -0.033 0.000 2.324 15 V HA -0.370 3.750 4.120 0.000 0.000 0.250 15 V C 2.422 178.529 176.094 0.022 0.000 1.060 15 V CA 2.880 65.159 62.300 -0.035 0.000 1.042 15 V CB -0.605 31.163 31.823 -0.091 0.000 0.650 15 V HN 0.607 nan 8.190 nan 0.000 0.450 16 T N 0.870 115.447 114.554 0.039 0.000 2.684 16 T HA -0.135 4.215 4.350 0.000 0.000 0.267 16 T C 1.895 176.673 174.700 0.131 0.000 1.036 16 T CA 1.692 63.866 62.100 0.123 0.000 1.148 16 T CB -0.328 68.704 68.868 0.272 0.000 0.863 16 T HN 0.295 nan 8.240 nan 0.000 0.436 17 L N 0.139 121.423 121.223 0.102 0.000 2.127 17 L HA -0.045 4.296 4.340 0.000 0.000 0.211 17 L C 2.366 179.278 176.870 0.070 0.000 1.089 17 L CA 1.422 56.310 54.840 0.080 0.000 0.757 17 L CB -1.068 41.029 42.059 0.063 0.000 0.899 17 L HN 0.288 nan 8.230 nan 0.000 0.434 18 I N -0.061 120.548 120.570 0.065 0.000 2.090 18 I HA -0.298 3.872 4.170 0.000 0.000 0.236 18 I C 2.715 178.872 176.117 0.068 0.000 1.064 18 I CA 1.649 62.987 61.300 0.063 0.000 1.324 18 I CB -0.341 37.688 38.000 0.048 0.000 1.044 18 I HN 0.266 nan 8.210 nan 0.000 0.399 19 S N -0.298 115.454 115.700 0.087 0.000 2.374 19 S HA -0.230 4.241 4.470 0.000 0.000 0.227 19 S C 2.111 176.666 174.600 -0.075 0.000 1.037 19 S CA 1.520 59.751 58.200 0.052 0.000 1.024 19 S CB -1.339 62.027 63.200 0.277 0.000 0.861 19 S HN 0.285 nan 8.310 nan 0.000 0.456 20 V N 1.049 120.985 119.914 0.036 0.000 2.332 20 V HA -0.131 3.989 4.120 0.000 0.000 0.248 20 V C 2.527 178.609 176.094 -0.020 0.000 1.055 20 V CA 1.727 64.029 62.300 0.004 0.000 1.038 20 V CB -0.426 31.442 31.823 0.075 0.000 0.651 20 V HN 0.490 nan 8.190 nan 0.000 0.450 21 V N 0.197 120.124 119.914 0.022 0.000 2.283 21 V HA -0.310 3.811 4.120 0.000 0.000 0.243 21 V C 2.520 178.668 176.094 0.090 0.000 1.039 21 V CA 2.482 64.812 62.300 0.051 0.000 1.016 21 V CB -0.610 31.249 31.823 0.061 0.000 0.650 21 V HN 0.851 nan 8.190 nan 0.000 0.449 22 Q N 0.160 120.018 119.800 0.097 0.000 2.112 22 Q HA -0.305 4.036 4.340 0.000 0.000 0.206 22 Q C 1.861 177.895 176.000 0.056 0.000 0.987 22 Q CA 2.608 58.542 55.803 0.217 0.000 0.858 22 Q CB -0.574 28.269 28.738 0.175 0.000 0.905 22 Q HN 0.583 nan 8.270 nan 0.000 0.420 23 N N 0.585 119.123 118.700 -0.270 0.000 2.094 23 N HA -0.141 4.600 4.740 0.000 0.000 0.191 23 N C 1.727 177.157 175.510 -0.134 0.000 1.023 23 N CA 1.804 54.581 53.050 -0.455 0.000 0.857 23 N CB -0.841 37.348 38.487 -0.497 0.000 1.013 23 N HN 0.519 nan 8.380 nan 0.000 0.426 24 G N -0.369 108.437 108.800 0.011 0.000 2.418 24 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 24 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 24 G C 1.386 176.426 174.900 0.234 0.000 1.158 24 G CA 0.609 45.768 45.100 0.098 0.000 0.771 24 G HN 0.356 nan 8.290 nan 0.000 0.545 25 F N 1.641 121.702 119.950 0.184 0.000 2.095 25 F HA -0.024 4.503 4.527 0.001 0.000 0.298 25 F C 2.188 178.203 175.800 0.358 0.000 1.104 25 F CA 0.739 58.903 58.000 0.274 0.000 1.232 25 F CB -0.752 38.424 39.000 0.294 0.000 0.987 25 F HN 0.114 nan 8.300 nan 0.000 0.475 26 F N 1.253 120.888 119.950 -0.526 0.000 2.065 26 F HA -0.124 4.404 4.527 0.000 0.000 0.298 26 F C 2.742 178.374 175.800 -0.280 0.000 1.112 26 F CA 1.420 58.931 58.000 -0.815 0.000 1.212 26 F CB -1.754 36.628 39.000 -1.029 0.000 0.975 26 F HN 0.100 nan 8.300 nan 0.000 0.476 27 A N -1.636 121.232 122.820 0.080 0.000 2.216 27 A HA -0.178 4.142 4.320 0.000 0.000 0.214 27 A C 1.826 179.492 177.584 0.137 0.000 1.160 27 A CA 1.643 53.747 52.037 0.112 0.000 0.725 27 A CB -1.156 17.904 19.000 0.100 0.000 0.784 27 A HN 0.596 nan 8.150 nan 0.000 0.472 28 H N -1.005 118.097 119.070 0.054 0.000 2.388 28 H HA 0.163 4.720 4.556 0.000 0.000 0.304 28 H C 1.639 176.977 175.328 0.016 0.000 1.049 28 H CA 1.330 57.408 56.048 0.049 0.000 1.371 28 H CB 0.023 29.853 29.762 0.114 0.000 1.436 28 H HN 0.099 nan 8.280 nan 0.000 0.544 29 K N 0.355 120.661 120.400 -0.156 0.000 2.442 29 K HA -0.004 4.316 4.320 0.000 0.000 0.198 29 K C 1.826 178.390 176.600 -0.061 0.000 1.044 29 K CA 0.565 56.748 56.287 -0.172 0.000 0.948 29 K CB -0.480 31.967 32.500 -0.088 0.000 0.762 29 K HN 0.278 nan 8.250 nan 0.000 0.472 30 V N -0.318 119.599 119.914 0.006 0.000 2.599 30 V HA -0.095 4.025 4.120 0.000 0.000 0.245 30 V C 2.049 178.139 176.094 -0.005 0.000 1.046 30 V CA 1.187 63.550 62.300 0.104 0.000 1.065 30 V CB 0.035 31.989 31.823 0.218 0.000 0.703 30 V HN 0.246 nan 8.190 nan 0.000 0.464 31 E N -0.274 119.886 120.200 -0.066 0.000 2.150 31 E HA -0.210 4.140 4.350 0.000 0.000 0.193 31 E C 2.044 178.581 176.600 -0.105 0.000 0.985 31 E CA 1.487 57.823 56.400 -0.107 0.000 0.814 31 E CB -0.338 29.323 29.700 -0.066 0.000 0.752 31 E HN 0.724 nan 8.360 nan 0.000 0.466 32 H N -0.498 118.420 119.070 -0.254 0.000 2.319 32 H HA -0.093 4.463 4.556 0.000 0.000 0.299 32 H C 1.496 176.696 175.328 -0.212 0.000 1.092 32 H CA 1.221 57.136 56.048 -0.221 0.000 1.302 32 H CB 0.441 30.070 29.762 -0.221 0.000 1.373 32 H HN 0.150 nan 8.280 nan 0.000 0.497 33 E N -0.008 120.123 120.200 -0.115 0.000 2.152 33 E HA -0.111 4.239 4.350 0.000 0.000 0.192 33 E C 2.253 178.503 176.600 -0.582 0.000 0.983 33 E CA 0.535 56.788 56.400 -0.246 0.000 0.818 33 E CB -0.319 29.342 29.700 -0.065 0.000 0.758 33 E HN 0.245 nan 8.360 nan 0.000 0.467 34 S N 0.196 115.470 115.700 -0.711 0.000 2.481 34 S HA -0.084 4.387 4.470 0.000 0.000 0.231 34 S C 1.869 176.226 174.600 -0.404 0.000 0.996 34 S CA 0.654 58.398 58.200 -0.760 0.000 0.942 34 S CB 0.163 63.022 63.200 -0.569 0.000 0.768 34 S HN -0.024 nan 8.310 nan 0.000 0.520 35 R N 1.107 121.431 120.500 -0.293 0.000 2.052 35 R HA 0.064 4.404 4.340 0.000 0.000 0.224 35 R C 2.734 178.928 176.300 -0.177 0.000 1.149 35 R CA 1.968 57.950 56.100 -0.197 0.000 0.962 35 R CB -1.434 28.782 30.300 -0.140 0.000 0.856 35 R HN 0.604 nan 8.270 nan 0.000 0.433 36 T N -1.571 112.870 114.554 -0.188 0.000 2.946 36 T HA -0.188 4.163 4.350 0.000 0.000 0.271 36 T C 1.525 176.152 174.700 -0.121 0.000 1.104 36 T CA 1.308 63.319 62.100 -0.147 0.000 1.114 36 T CB -0.137 68.644 68.868 -0.145 0.000 0.867 36 T HN 0.276 nan 8.240 nan 0.000 0.513 37 Q N 1.124 120.829 119.800 -0.158 0.000 2.247 37 Q HA 0.169 4.509 4.340 0.000 0.000 0.205 37 Q C -0.647 175.294 176.000 -0.098 0.000 0.896 37 Q CA -0.375 55.360 55.803 -0.114 0.000 0.950 37 Q CB -0.213 28.436 28.738 -0.147 0.000 1.054 37 Q HN 0.535 nan 8.270 nan 0.000 0.482 38 N N -1.269 117.368 118.700 -0.105 0.000 4.497 38 N HA -0.127 4.614 4.740 0.000 0.000 0.341 38 N C -0.566 174.886 175.510 -0.096 0.000 1.998 38 N CA 0.787 53.787 53.050 -0.083 0.000 2.907 38 N CB -0.518 37.939 38.487 -0.051 0.000 0.374 38 N HN 0.436 nan 8.380 nan 0.000 0.762 39 G N 1.722 110.471 108.800 -0.086 0.000 3.458 39 G HA2 0.161 4.122 3.960 0.000 0.000 0.256 39 G HA3 0.161 4.122 3.960 0.000 0.000 0.256 39 G C 0.530 175.395 174.900 -0.058 0.000 0.938 39 G CA -0.141 44.903 45.100 -0.093 0.000 1.890 39 G HN 0.297 nan 8.290 nan 0.000 0.639 40 R N 1.177 121.655 120.500 -0.037 0.000 3.760 40 R HA 0.453 4.793 4.340 0.000 0.000 0.310 40 R C 0.656 176.981 176.300 0.041 0.000 1.414 40 R CA -0.243 55.858 56.100 0.001 0.000 1.410 40 R CB -0.527 29.778 30.300 0.008 0.000 1.459 40 R HN 0.397 nan 8.270 nan 0.000 0.663 41 S N -0.319 115.403 115.700 0.037 0.000 4.080 41 S HA -0.229 4.241 4.470 0.000 0.000 0.627 41 S C -0.164 174.511 174.600 0.125 0.000 1.977 41 S CA 1.012 59.313 58.200 0.168 0.000 4.141 41 S CB -0.748 62.627 63.200 0.292 0.000 0.213 41 S HN 0.389 nan 8.310 nan 0.000 0.596 42 F N 1.157 121.086 119.950 -0.034 0.000 2.790 42 F HA 0.856 5.384 4.527 0.000 0.000 0.386 42 F C 0.012 175.808 175.800 -0.007 0.000 1.206 42 F CA -0.672 57.301 58.000 -0.045 0.000 1.109 42 F CB 0.616 39.593 39.000 -0.039 0.000 1.469 42 F HN 0.485 nan 8.300 nan 0.000 0.513 43 Q N -1.058 118.917 119.800 0.291 0.000 2.472 43 Q HA 0.483 4.823 4.340 0.000 0.000 0.281 43 Q C -0.052 176.062 176.000 0.189 0.000 0.997 43 Q CA -0.694 55.255 55.803 0.243 0.000 0.828 43 Q CB 2.843 31.769 28.738 0.314 0.000 1.443 43 Q HN 0.367 nan 8.270 nan 0.000 0.390 44 R N -0.375 120.140 120.500 0.023 0.000 2.064 44 R HA 0.287 4.627 4.340 0.000 0.000 0.221 44 R C 0.245 176.405 176.300 -0.233 0.000 1.136 44 R CA 1.233 57.260 56.100 -0.121 0.000 0.980 44 R CB 0.373 30.647 30.300 -0.045 0.000 0.876 44 R HN 0.606 nan 8.270 nan 0.000 0.437 45 T N -1.368 113.114 114.554 -0.120 0.000 2.919 45 T HA 0.760 5.110 4.350 0.000 0.000 0.282 45 T C 0.267 174.945 174.700 -0.037 0.000 1.020 45 T CA -0.248 61.762 62.100 -0.151 0.000 0.994 45 T CB 1.731 70.557 68.868 -0.069 0.000 1.180 45 T HN 0.448 nan 8.240 nan 0.000 0.566 46 G N 0.320 109.110 108.800 -0.017 0.000 2.249 46 G HA2 0.097 4.057 3.960 0.000 0.000 0.089 46 G HA3 0.097 4.057 3.960 0.000 0.000 0.089 46 G C -0.482 174.474 174.900 0.093 0.000 1.206 46 G CA -0.447 44.715 45.100 0.102 0.000 1.190 46 G HN 0.821 nan 8.290 nan 0.000 0.454 47 T N 2.707 117.375 114.554 0.190 0.000 2.923 47 T HA 0.211 4.561 4.350 0.000 0.000 0.304 47 T C 1.762 176.514 174.700 0.087 0.000 1.044 47 T CA 0.119 62.300 62.100 0.136 0.000 1.141 47 T CB 0.536 69.501 68.868 0.163 0.000 1.023 47 T HN 0.446 nan 8.240 nan 0.000 0.533 48 L N 2.111 123.355 121.223 0.036 0.000 2.201 48 L HA -0.038 4.302 4.340 0.000 0.000 0.212 48 L C 2.588 179.459 176.870 0.002 0.000 1.105 48 L CA 1.619 56.459 54.840 0.001 0.000 0.775 48 L CB -1.951 40.106 42.059 -0.002 0.000 0.913 48 L HN 0.883 nan 8.230 nan 0.000 0.440 49 A N -1.302 121.539 122.820 0.035 0.000 2.072 49 A HA -0.154 4.166 4.320 0.000 0.000 0.216 49 A C 2.062 179.703 177.584 0.096 0.000 1.156 49 A CA 0.445 52.499 52.037 0.029 0.000 0.701 49 A CB -0.436 18.576 19.000 0.020 0.000 0.816 49 A HN 0.340 nan 8.150 nan 0.000 0.458 50 F N 0.572 120.498 119.950 -0.041 0.000 2.262 50 F HA 0.114 4.642 4.527 0.000 0.000 0.292 50 F C 1.937 177.737 175.800 -0.001 0.000 1.081 50 F CA 1.297 59.283 58.000 -0.024 0.000 1.355 50 F CB -0.296 38.690 39.000 -0.025 0.000 1.069 50 F HN 0.186 nan 8.300 nan 0.000 0.506 51 E N 0.709 120.783 120.200 -0.211 0.000 2.077 51 E HA -0.198 4.153 4.350 0.000 0.000 0.193 51 E C 2.447 178.924 176.600 -0.204 0.000 0.989 51 E CA 0.932 57.151 56.400 -0.302 0.000 0.800 51 E CB -0.262 29.320 29.700 -0.197 0.000 0.746 51 E HN 0.381 nan 8.360 nan 0.000 0.452 52 R N -0.058 120.341 120.500 -0.169 0.000 2.096 52 R HA -0.086 4.255 4.340 0.000 0.000 0.235 52 R C 2.430 178.511 176.300 -0.364 0.000 1.127 52 R CA 0.849 56.781 56.100 -0.281 0.000 0.968 52 R CB -0.069 30.123 30.300 -0.180 0.000 0.861 52 R HN 0.002 nan 8.270 nan 0.000 0.440 53 V N -0.324 119.498 119.914 -0.153 0.000 2.229 53 V HA -0.263 3.857 4.120 0.000 0.000 0.243 53 V C 1.835 177.948 176.094 0.033 0.000 1.042 53 V CA 1.784 64.041 62.300 -0.071 0.000 1.000 53 V CB -0.643 31.223 31.823 0.071 0.000 0.637 53 V HN 0.320 nan 8.190 nan 0.000 0.446 54 Y N 1.481 121.761 120.300 -0.033 0.000 2.139 54 Y HA -0.305 4.246 4.550 0.001 0.000 0.282 54 Y C 2.595 178.453 175.900 -0.071 0.000 1.179 54 Y CA 2.230 60.320 58.100 -0.016 0.000 1.161 54 Y CB -0.924 37.458 38.460 -0.130 0.000 0.970 54 Y HN 0.276 nan 8.280 nan 0.000 0.511 55 T N 0.547 114.949 114.554 -0.253 0.000 2.643 55 T HA -0.193 4.157 4.350 0.000 0.000 0.264 55 T C 2.173 176.706 174.700 -0.279 0.000 1.045 55 T CA 1.849 63.747 62.100 -0.336 0.000 1.155 55 T CB -0.962 67.694 68.868 -0.353 0.000 0.863 55 T HN 0.466 nan 8.240 nan 0.000 0.420 56 A N 2.469 125.005 122.820 -0.473 0.000 1.884 56 A HA -0.252 4.068 4.320 0.000 0.000 0.219 56 A C 2.227 179.876 177.584 0.109 0.000 1.197 56 A CA 2.249 54.190 52.037 -0.160 0.000 0.637 56 A CB -1.040 17.836 19.000 -0.206 0.000 0.827 56 A HN 0.663 nan 8.150 nan 0.000 0.450 57 N N -0.883 117.909 118.700 0.152 0.000 2.080 57 N HA -0.232 4.508 4.740 0.000 0.000 0.189 57 N C 1.769 177.274 175.510 -0.008 0.000 1.036 57 N CA 1.752 54.850 53.050 0.082 0.000 0.846 57 N CB -0.281 38.285 38.487 0.131 0.000 1.015 57 N HN 0.410 nan 8.380 nan 0.000 0.423 58 Q N 0.636 120.347 119.800 -0.148 0.000 2.561 58 Q HA 0.007 4.348 4.340 0.000 0.000 0.217 58 Q C 0.534 176.537 176.000 0.006 0.000 0.980 58 Q CA 1.016 56.706 55.803 -0.188 0.000 0.927 58 Q CB -0.193 28.188 28.738 -0.595 0.000 0.980 58 Q HN 0.401 nan 8.270 nan 0.000 0.525 59 N N -2.209 116.544 118.700 0.088 0.000 2.454 59 N HA 0.032 4.772 4.740 0.000 0.000 0.177 59 N C 0.688 176.322 175.510 0.207 0.000 1.049 59 N CA 0.772 53.971 53.050 0.248 0.000 0.887 59 N CB -0.075 38.619 38.487 0.344 0.000 1.095 59 N HN 0.271 nan 8.380 nan 0.000 0.446 60 C N -0.413 118.979 119.300 0.152 0.000 2.514 60 C HA 0.239 4.699 4.460 0.000 0.000 0.271 60 C C 2.501 177.626 174.990 0.225 0.000 1.399 60 C CA -0.175 59.032 59.018 0.315 0.000 1.765 60 C CB -0.723 27.117 27.740 0.166 0.000 1.893 60 C HN 0.142 nan 8.230 nan 0.000 0.531 61 V N 2.103 122.095 119.914 0.130 0.000 2.548 61 V HA -0.130 3.991 4.120 0.000 0.000 0.249 61 V C 1.791 177.990 176.094 0.175 0.000 1.055 61 V CA 2.115 64.483 62.300 0.114 0.000 1.065 61 V CB -0.487 31.378 31.823 0.071 0.000 0.681 61 V HN 0.496 nan 8.190 nan 0.000 0.462 62 D N 0.232 120.747 120.400 0.192 0.000 2.317 62 D HA 0.041 4.681 4.640 0.000 0.000 0.211 62 D C 1.918 178.338 176.300 0.200 0.000 0.966 62 D CA 1.134 55.243 54.000 0.182 0.000 0.876 62 D CB -0.015 40.901 40.800 0.194 0.000 0.927 62 D HN 0.467 nan 8.370 nan 0.000 0.519 63 A N 0.134 123.131 122.820 0.295 0.000 1.862 63 A HA -0.095 4.225 4.320 0.000 0.000 0.211 63 A C 1.960 179.755 177.584 0.351 0.000 1.220 63 A CA 0.342 52.590 52.037 0.351 0.000 0.616 63 A CB -1.038 18.299 19.000 0.562 0.000 0.878 63 A HN 0.089 nan 8.150 nan 0.000 0.453 64 Y N 1.653 122.068 120.300 0.192 0.000 2.064 64 Y HA -0.281 4.269 4.550 0.000 0.000 0.262 64 Y C -0.406 175.514 175.900 0.033 0.000 1.243 64 Y CA 2.935 61.107 58.100 0.121 0.000 1.096 64 Y CB -1.417 37.064 38.460 0.036 0.000 0.915 64 Y HN 0.281 nan 8.280 nan 0.000 0.505 65 P HA -0.155 nan 4.420 nan 0.000 0.213 65 P C 1.534 178.802 177.300 -0.053 0.000 1.170 65 P CA 3.008 66.058 63.100 -0.083 0.000 0.898 65 P CB -0.453 31.250 31.700 0.005 0.000 0.787 66 T N -0.725 113.863 114.554 0.057 0.000 2.849 66 T HA -0.168 4.182 4.350 0.000 0.000 0.270 66 T C 1.553 176.344 174.700 0.151 0.000 1.066 66 T CA 1.144 63.301 62.100 0.095 0.000 1.130 66 T CB -0.948 67.993 68.868 0.121 0.000 0.864 66 T HN 0.049 nan 8.240 nan 0.000 0.481 67 F N 2.198 122.134 119.950 -0.022 0.000 2.094 67 F HA 0.147 4.674 4.527 0.000 0.000 0.291 67 F C 1.815 177.533 175.800 -0.136 0.000 1.109 67 F CA 0.297 58.251 58.000 -0.077 0.000 1.221 67 F CB -1.024 37.785 39.000 -0.319 0.000 1.014 67 F HN -0.052 nan 8.300 nan 0.000 0.473 68 L N 1.204 121.980 121.223 -0.744 0.000 2.129 68 L HA -0.177 4.163 4.340 0.000 0.000 0.212 68 L C 2.691 179.418 176.870 -0.239 0.000 1.087 68 L CA 1.784 56.174 54.840 -0.749 0.000 0.757 68 L CB -2.071 39.545 42.059 -0.737 0.000 0.896 68 L HN 0.378 nan 8.230 nan 0.000 0.434 69 A N -0.443 122.291 122.820 -0.142 0.000 1.841 69 A HA -0.217 4.103 4.320 0.000 0.000 0.216 69 A C 2.324 179.922 177.584 0.022 0.000 1.199 69 A CA 2.956 54.970 52.037 -0.038 0.000 0.621 69 A CB -1.171 17.825 19.000 -0.008 0.000 0.835 69 A HN 0.333 nan 8.150 nan 0.000 0.445 70 V N -1.585 118.369 119.914 0.068 0.000 2.407 70 V HA -0.205 3.915 4.120 0.000 0.000 0.248 70 V C 2.309 178.444 176.094 0.068 0.000 1.055 70 V CA 1.791 64.147 62.300 0.095 0.000 1.049 70 V CB -1.217 30.722 31.823 0.195 0.000 0.662 70 V HN 0.517 nan 8.190 nan 0.000 0.455 71 L N -1.034 120.213 121.223 0.039 0.000 2.021 71 L HA -0.205 4.136 4.340 0.000 0.000 0.215 71 L C 2.391 179.144 176.870 -0.195 0.000 1.074 71 L CA 2.905 57.697 54.840 -0.081 0.000 0.760 71 L CB -0.432 41.430 42.059 -0.329 0.000 0.889 71 L HN 0.496 nan 8.230 nan 0.000 0.433 72 W N 0.006 121.219 121.300 -0.146 0.000 2.480 72 W HA -0.092 4.569 4.660 0.001 0.000 0.299 72 W C 3.076 179.532 176.519 -0.105 0.000 1.187 72 W CA 1.314 58.582 57.345 -0.127 0.000 1.347 72 W CB -0.758 28.607 29.460 -0.160 0.000 1.121 72 W HN 0.290 nan 8.180 nan 0.000 0.533 73 S N 0.356 116.121 115.700 0.108 0.000 2.400 73 S HA -0.204 4.266 4.470 0.000 0.000 0.232 73 S C 1.905 176.478 174.600 -0.045 0.000 1.025 73 S CA 1.372 59.573 58.200 0.002 0.000 0.993 73 S CB -1.054 62.116 63.200 -0.049 0.000 0.808 73 S HN 0.159 nan 8.310 nan 0.000 0.478 74 A N 1.972 124.767 122.820 -0.042 0.000 1.872 74 A HA 0.324 4.644 4.320 0.000 0.000 0.214 74 A C 2.400 179.946 177.584 -0.062 0.000 1.187 74 A CA 1.244 53.241 52.037 -0.067 0.000 0.614 74 A CB -1.593 17.388 19.000 -0.032 0.000 0.826 74 A HN 0.642 nan 8.150 nan 0.000 0.442 75 G N -1.165 107.590 108.800 -0.075 0.000 2.559 75 G HA2 0.116 4.076 3.960 0.000 0.000 0.216 75 G HA3 0.116 4.076 3.960 0.000 0.000 0.216 75 G C 1.184 176.049 174.900 -0.058 0.000 1.126 75 G CA 0.841 45.881 45.100 -0.100 0.000 0.778 75 G HN 0.310 nan 8.290 nan 0.000 0.543 76 L N -0.542 120.669 121.223 -0.021 0.000 2.356 76 L HA 0.356 4.696 4.340 0.000 0.000 0.193 76 L C 2.485 179.333 176.870 -0.036 0.000 1.087 76 L CA 0.595 55.435 54.840 0.001 0.000 0.817 76 L CB -1.203 40.880 42.059 0.040 0.000 1.035 76 L HN 0.040 nan 8.230 nan 0.000 0.482 77 L N -1.588 119.597 121.223 -0.062 0.000 2.275 77 L HA -0.110 4.230 4.340 0.000 0.000 0.215 77 L C 1.891 178.717 176.870 -0.073 0.000 1.119 77 L CA 1.022 55.808 54.840 -0.090 0.000 0.790 77 L CB -0.777 41.202 42.059 -0.133 0.000 0.919 77 L HN 0.373 nan 8.230 nan 0.000 0.443 78 C N -3.159 116.102 119.300 -0.065 0.000 3.185 78 C HA 0.447 4.908 4.460 0.000 0.000 0.077 78 C C 0.816 175.785 174.990 -0.035 0.000 2.338 78 C CA -0.464 58.522 59.018 -0.054 0.000 1.535 78 C CB 0.902 28.596 27.740 -0.077 0.000 2.550 78 C HN 0.196 nan 8.230 nan 0.000 0.425 79 S N 1.045 116.727 115.700 -0.029 0.000 2.422 79 S HA 0.219 4.690 4.470 0.000 0.000 0.308 79 S C 0.595 175.188 174.600 -0.012 0.000 1.097 79 S CA -0.115 58.079 58.200 -0.010 0.000 1.099 79 S CB 1.050 64.257 63.200 0.010 0.000 0.976 79 S HN 0.602 nan 8.310 nan 0.000 0.471 80 Q N 3.400 123.186 119.800 -0.024 0.000 2.084 80 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 80 Q C 1.866 177.842 176.000 -0.040 0.000 0.978 80 Q CA 2.208 57.981 55.803 -0.049 0.000 0.844 80 Q CB -0.159 28.549 28.738 -0.050 0.000 0.898 80 Q HN 0.828 nan 8.270 nan 0.000 0.426 81 V N -1.845 118.064 119.914 -0.008 0.000 2.323 81 V HA -0.066 4.054 4.120 0.000 0.000 0.244 81 V C -0.830 175.301 176.094 0.061 0.000 1.041 81 V CA 0.959 63.268 62.300 0.014 0.000 1.025 81 V CB -2.380 29.450 31.823 0.011 0.000 0.656 81 V HN 0.175 nan 8.190 nan 0.000 0.451 82 P HA -0.090 nan 4.420 nan 0.000 0.216 82 P C 1.913 179.350 177.300 0.228 0.000 1.150 82 P CA 2.443 65.626 63.100 0.139 0.000 0.837 82 P CB -0.246 31.560 31.700 0.177 0.000 0.786 83 A N 0.273 123.187 122.820 0.156 0.000 1.858 83 A HA -0.111 4.210 4.320 0.000 0.000 0.216 83 A C 2.393 180.015 177.584 0.063 0.000 1.190 83 A CA 2.288 54.404 52.037 0.132 0.000 0.617 83 A CB -1.686 17.314 19.000 -0.000 0.000 0.827 83 A HN 0.185 nan 8.150 nan 0.000 0.443 84 A N -1.013 121.798 122.820 -0.016 0.000 1.892 84 A HA -0.157 4.163 4.320 0.000 0.000 0.218 84 A C 2.103 179.692 177.584 0.008 0.000 1.188 84 A CA 1.926 53.924 52.037 -0.064 0.000 0.631 84 A CB -0.848 18.103 19.000 -0.081 0.000 0.822 84 A HN 0.795 nan 8.150 nan 0.000 0.447 85 F N 0.893 120.804 119.950 -0.066 0.000 2.075 85 F HA -0.045 4.483 4.527 0.001 0.000 0.297 85 F C 2.553 178.295 175.800 -0.096 0.000 1.113 85 F CA 1.300 59.250 58.000 -0.083 0.000 1.218 85 F CB -0.634 38.323 39.000 -0.071 0.000 0.984 85 F HN 0.265 nan 8.300 nan 0.000 0.472 86 A N 0.598 123.549 122.820 0.217 0.000 1.892 86 A HA -0.170 4.150 4.320 0.000 0.000 0.218 86 A C 2.515 180.085 177.584 -0.024 0.000 1.188 86 A CA 2.068 54.145 52.037 0.067 0.000 0.631 86 A CB -1.924 17.159 19.000 0.139 0.000 0.822 86 A HN 0.558 nan 8.150 nan 0.000 0.447 87 G N -0.555 108.277 108.800 0.054 0.000 2.442 87 G HA2 -0.050 3.911 3.960 0.000 0.000 0.219 87 G HA3 -0.050 3.911 3.960 0.000 0.000 0.219 87 G C 0.956 175.823 174.900 -0.055 0.000 1.141 87 G CA 0.797 45.975 45.100 0.130 0.000 0.763 87 G HN 0.454 nan 8.290 nan 0.000 0.554 91 L N 1.015 122.279 121.223 0.069 0.000 2.137 91 L HA -0.210 4.130 4.340 0.000 0.000 0.213 91 L C 2.124 179.195 176.870 0.335 0.000 1.085 91 L CA 1.964 56.885 54.840 0.134 0.000 0.760 91 L CB -1.460 40.604 42.059 0.008 0.000 0.893 91 L HN 0.312 nan 8.230 nan 0.000 0.434 92 F N -0.860 119.142 119.950 0.086 0.000 2.149 92 F HA -0.065 4.462 4.527 0.000 0.000 0.294 92 F C 2.444 178.323 175.800 0.131 0.000 1.095 92 F CA 0.919 58.974 58.000 0.091 0.000 1.276 92 F CB -1.315 37.695 39.000 0.016 0.000 1.023 92 F HN -0.086 nan 8.300 nan 0.000 0.480 93 V N -0.080 119.998 119.914 0.274 0.000 2.490 93 V HA -0.225 3.895 4.120 0.000 0.000 0.250 93 V C 2.555 178.884 176.094 0.392 0.000 1.061 93 V CA 1.399 63.822 62.300 0.206 0.000 1.064 93 V CB -0.809 31.021 31.823 0.012 0.000 0.670 93 V HN 0.212 nan 8.190 nan 0.000 0.461 94 R N -0.104 120.671 120.500 0.457 0.000 2.082 94 R HA -0.206 4.134 4.340 0.000 0.000 0.234 94 R C 2.511 179.247 176.300 0.728 0.000 1.136 94 R CA 2.072 58.650 56.100 0.796 0.000 0.935 94 R CB -0.498 30.172 30.300 0.617 0.000 0.842 94 R HN 0.468 nan 8.270 nan 0.000 0.430 95 Q N 1.148 121.321 119.800 0.622 0.000 1.998 95 Q HA -0.191 4.149 4.340 0.000 0.000 0.209 95 Q C 1.845 178.075 176.000 0.385 0.000 1.002 95 Q CA 1.954 58.084 55.803 0.545 0.000 0.858 95 Q CB -0.279 28.714 28.738 0.424 0.000 0.932 95 Q HN -0.011 nan 8.270 nan 0.000 0.416 96 K N -0.565 120.020 120.400 0.309 0.000 2.113 96 K HA -0.163 4.157 4.320 0.000 0.000 0.208 96 K C 1.918 178.681 176.600 0.271 0.000 1.047 96 K CA 1.433 57.853 56.287 0.221 0.000 0.928 96 K CB -0.919 31.682 32.500 0.169 0.000 0.716 96 K HN 0.368 nan 8.250 nan 0.000 0.446 97 Y N 0.141 120.562 120.300 0.202 0.000 2.130 97 Y HA -0.140 4.410 4.550 0.000 0.000 0.287 97 Y C 2.041 178.039 175.900 0.165 0.000 1.124 97 Y CA 0.924 59.096 58.100 0.120 0.000 1.118 97 Y CB -1.051 37.458 38.460 0.081 0.000 0.994 97 Y HN 0.058 nan 8.280 nan 0.000 0.497 98 F N 0.312 120.180 119.950 -0.137 0.000 2.091 98 F HA -0.221 4.306 4.527 0.000 0.000 0.299 98 F C 2.385 178.084 175.800 -0.167 0.000 1.103 98 F CA 1.878 59.687 58.000 -0.317 0.000 1.228 98 F CB -1.033 37.675 39.000 -0.487 0.000 0.984 98 F HN -0.038 nan 8.300 nan 0.000 0.477 99 V N 0.077 119.932 119.914 -0.098 0.000 2.307 99 V HA -0.207 3.914 4.120 0.000 0.000 0.245 99 V C 2.637 178.682 176.094 -0.081 0.000 1.045 99 V CA 2.063 64.272 62.300 -0.152 0.000 1.024 99 V CB -1.336 30.494 31.823 0.011 0.000 0.651 99 V HN 0.520 nan 8.190 nan 0.000 0.449 100 G N -2.333 106.486 108.800 0.032 0.000 2.559 100 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 100 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 100 G C 1.258 176.217 174.900 0.098 0.000 1.126 100 G CA 0.235 45.371 45.100 0.061 0.000 0.778 100 G HN 0.537 nan 8.290 nan 0.000 0.543 101 Y N 0.848 121.101 120.300 -0.079 0.000 2.465 101 Y HA 0.375 4.925 4.550 0.001 0.000 0.311 101 Y C 1.594 177.397 175.900 -0.161 0.000 1.204 101 Y CA -0.697 57.346 58.100 -0.094 0.000 1.272 101 Y CB -0.112 38.252 38.460 -0.159 0.000 1.083 101 Y HN 0.149 nan 8.280 nan 0.000 0.508 102 L N -3.296 117.931 121.223 0.006 0.000 2.920 102 L HA 0.406 4.746 4.340 0.000 0.000 0.168 102 L C 2.085 178.948 176.870 -0.013 0.000 1.141 102 L CA 0.376 55.176 54.840 -0.067 0.000 0.859 102 L CB -0.859 41.103 42.059 -0.161 0.000 1.398 102 L HN 0.039 nan 8.230 nan 0.000 0.517 103 G N 0.425 109.215 108.800 -0.018 0.000 2.793 103 G HA2 -0.353 3.607 3.960 0.000 0.000 0.334 103 G HA3 -0.353 3.607 3.960 0.000 0.000 0.334 103 G C 0.487 175.379 174.900 -0.012 0.000 1.186 103 G CA 1.224 46.322 45.100 -0.005 0.000 0.960 103 G HN 0.472 nan 8.290 nan 0.000 0.562 104 E N -2.399 117.799 120.200 -0.003 0.000 4.160 104 E HA 0.279 4.630 4.350 0.000 0.000 0.166 104 E C 1.877 178.477 176.600 -0.000 0.000 1.288 104 E CA -0.364 56.032 56.400 -0.007 0.000 0.831 104 E CB 0.213 29.909 29.700 -0.006 0.000 2.706 104 E HN 0.272 nan 8.360 nan 0.000 0.730 105 R N 0.648 121.149 120.500 0.002 0.000 2.335 105 R HA 0.211 4.551 4.340 0.000 0.000 0.210 105 R C 1.512 177.817 176.300 0.008 0.000 0.892 105 R CA 0.742 56.844 56.100 0.005 0.000 1.048 105 R CB 0.281 30.582 30.300 0.002 0.000 1.067 105 R HN 0.233 nan 8.270 nan 0.000 0.524 106 T N 1.832 116.391 114.554 0.008 0.000 2.960 106 T HA -0.312 4.038 4.350 0.000 0.000 0.253 106 T C 0.571 175.277 174.700 0.009 0.000 1.014 106 T CA 1.850 63.954 62.100 0.008 0.000 1.173 106 T CB -0.334 68.538 68.868 0.007 0.000 0.815 106 T HN 0.462 nan 8.240 nan 0.000 0.502 107 Q N -0.170 119.639 119.800 0.015 0.000 2.464 107 Q HA -0.178 4.162 4.340 0.000 0.000 0.286 107 Q C 0.588 176.597 176.000 0.015 0.000 1.343 107 Q CA 0.431 56.244 55.803 0.016 0.000 0.772 107 Q CB -1.759 26.985 28.738 0.010 0.000 1.160 107 Q HN 0.787 nan 8.270 nan 0.000 0.422 108 S N -2.685 113.026 115.700 0.019 0.000 3.697 108 S HA 0.362 4.833 4.470 0.000 0.000 0.184 108 S C 0.225 174.835 174.600 0.016 0.000 1.045 108 S CA 0.149 58.355 58.200 0.009 0.000 1.330 108 S CB 0.374 63.576 63.200 0.003 0.000 1.393 108 S HN 0.366 nan 8.310 nan 0.000 0.855 109 T N 3.398 117.959 114.554 0.011 0.000 3.110 109 T HA -0.052 4.298 4.350 0.000 0.000 0.445 109 T C -2.650 171.994 174.700 -0.092 0.000 0.772 109 T CA 0.469 62.574 62.100 0.008 0.000 2.271 109 T CB -1.817 67.132 68.868 0.136 0.000 1.657 109 T HN 0.421 nan 8.240 nan 0.000 0.594 110 P HA 0.844 nan 4.420 nan 0.000 0.287 110 P C 0.679 177.723 177.300 -0.427 0.000 1.296 110 P CA -0.257 62.710 63.100 -0.222 0.000 0.811 110 P CB 1.470 33.085 31.700 -0.141 0.000 1.211 111 G N -2.182 106.397 108.800 -0.368 0.000 2.435 111 G HA2 0.310 4.270 3.960 0.000 0.000 0.296 111 G HA3 0.310 4.270 3.960 0.000 0.000 0.296 111 G C -1.029 173.800 174.900 -0.119 0.000 1.240 111 G CA 0.072 44.899 45.100 -0.455 0.000 0.872 111 G HN 0.331 nan 8.290 nan 0.000 0.480 112 Y N -1.212 119.004 120.300 -0.140 0.000 2.865 112 Y HA -0.317 4.233 4.550 0.001 0.000 0.480 112 Y C 2.086 177.956 175.900 -0.050 0.000 1.252 112 Y CA 2.731 60.830 58.100 -0.002 0.000 2.596 112 Y CB -1.404 37.077 38.460 0.036 0.000 0.917 112 Y HN 0.837 nan 8.280 nan 0.000 0.522 113 I N -0.765 119.740 120.570 -0.109 0.000 2.091 113 I HA -0.198 3.973 4.170 0.000 0.000 0.239 113 I C 1.498 177.579 176.117 -0.061 0.000 1.061 113 I CA 2.345 63.579 61.300 -0.110 0.000 1.317 113 I CB -0.286 37.640 38.000 -0.123 0.000 1.031 113 I HN 0.496 nan 8.210 nan 0.000 0.401 114 F N 0.281 119.993 119.950 -0.397 0.000 2.183 114 F HA -0.124 4.403 4.527 0.000 0.000 0.318 114 F C 0.625 176.249 175.800 -0.294 0.000 0.695 114 F CA 0.407 58.203 58.000 -0.339 0.000 0.912 114 F CB -1.537 37.380 39.000 -0.138 0.000 4.135 114 F HN 0.303 nan 8.300 nan 0.000 0.137 115 G N 2.732 111.475 108.800 -0.095 0.000 2.335 115 G HA2 0.402 4.362 3.960 0.000 0.000 0.268 115 G HA3 0.402 4.362 3.960 0.000 0.000 0.268 115 G C 0.440 175.166 174.900 -0.290 0.000 1.228 115 G CA -0.022 44.867 45.100 -0.351 0.000 0.968 115 G HN 0.547 nan 8.290 nan 0.000 0.459 116 K N 2.195 122.499 120.400 -0.160 0.000 2.139 116 K HA -0.005 4.315 4.320 0.000 0.000 0.217 116 K C 2.702 179.260 176.600 -0.069 0.000 1.025 116 K CA 0.427 56.654 56.287 -0.101 0.000 0.947 116 K CB -0.222 32.236 32.500 -0.069 0.000 0.897 116 K HN 0.627 nan 8.250 nan 0.000 0.457 117 R N 1.380 121.854 120.500 -0.044 0.000 2.174 117 R HA -0.115 4.226 4.340 0.000 0.000 0.253 117 R C 2.282 178.610 176.300 0.048 0.000 1.165 117 R CA 1.397 57.503 56.100 0.009 0.000 0.984 117 R CB -0.926 29.378 30.300 0.008 0.000 0.873 117 R HN 0.190 nan 8.270 nan 0.000 0.456 118 I N 2.066 122.616 120.570 -0.033 0.000 2.151 118 I HA -0.258 3.912 4.170 0.000 0.000 0.243 118 I C 2.600 178.798 176.117 0.136 0.000 1.080 118 I CA 1.693 62.984 61.300 -0.015 0.000 1.339 118 I CB -0.280 37.612 38.000 -0.180 0.000 1.039 118 I HN 0.321 nan 8.210 nan 0.000 0.409 119 I N -1.182 119.448 120.570 0.100 0.000 2.716 119 I HA -0.175 3.996 4.170 0.000 0.000 0.259 119 I C 2.349 178.593 176.117 0.213 0.000 1.172 119 I CA 1.105 62.528 61.300 0.205 0.000 1.478 119 I CB -0.859 37.252 38.000 0.185 0.000 1.104 119 I HN 0.205 nan 8.210 nan 0.000 0.439 120 L N 1.284 122.590 121.223 0.140 0.000 2.046 120 L HA -0.220 4.120 4.340 0.000 0.000 0.208 120 L C 2.638 179.645 176.870 0.229 0.000 1.077 120 L CA 2.181 57.089 54.840 0.113 0.000 0.747 120 L CB -0.889 41.197 42.059 0.044 0.000 0.896 120 L HN 0.323 nan 8.230 nan 0.000 0.432 121 F N 0.191 120.196 119.950 0.091 0.000 2.113 121 F HA -0.228 4.299 4.527 0.000 0.000 0.297 121 F C 2.207 178.078 175.800 0.119 0.000 1.103 121 F CA 1.211 59.267 58.000 0.094 0.000 1.248 121 F CB -0.376 38.664 39.000 0.066 0.000 0.999 121 F HN -0.012 nan 8.300 nan 0.000 0.475 122 L N -0.093 121.360 121.223 0.384 0.000 2.127 122 L HA -0.214 4.126 4.340 0.000 0.000 0.211 122 L C 2.307 179.228 176.870 0.085 0.000 1.089 122 L CA 1.606 56.578 54.840 0.221 0.000 0.757 122 L CB -1.879 40.365 42.059 0.309 0.000 0.899 122 L HN 0.356 nan 8.230 nan 0.000 0.434 123 F N -0.331 119.618 119.950 -0.002 0.000 2.128 123 F HA -0.113 4.415 4.527 0.000 0.000 0.295 123 F C 1.410 177.156 175.800 -0.091 0.000 1.100 123 F CA 0.262 58.245 58.000 -0.028 0.000 1.260 123 F CB -0.013 38.987 39.000 -0.001 0.000 1.009 123 F HN -0.100 nan 8.300 nan 0.000 0.476 127 V N 2.886 122.565 119.914 -0.392 0.000 2.867 127 V HA 0.011 4.132 4.120 0.000 0.000 0.260 127 V C 2.032 178.048 176.094 -0.131 0.000 1.099 127 V CA 2.090 64.203 62.300 -0.311 0.000 1.122 127 V CB -0.654 30.960 31.823 -0.347 0.000 0.708 127 V HN 0.583 nan 8.190 nan 0.000 0.490 128 A N 0.198 122.951 122.820 -0.112 0.000 1.824 128 A HA 0.104 4.424 4.320 0.000 0.000 0.215 128 A C 2.417 180.045 177.584 0.073 0.000 1.244 128 A CA 1.371 53.407 52.037 -0.002 0.000 0.604 128 A CB -1.652 17.316 19.000 -0.053 0.000 0.900 128 A HN 0.560 nan 8.150 nan 0.000 0.455 129 G N -0.185 108.603 108.800 -0.021 0.000 2.503 129 G HA2 -0.254 3.706 3.960 0.000 0.000 0.221 129 G HA3 -0.254 3.706 3.960 0.000 0.000 0.221 129 G C 1.429 176.286 174.900 -0.071 0.000 1.131 129 G CA 1.164 46.242 45.100 -0.037 0.000 0.756 129 G HN 0.353 nan 8.290 nan 0.000 0.572 130 I N 0.407 120.898 120.570 -0.131 0.000 2.315 130 I HA -0.143 4.028 4.170 0.000 0.000 0.251 130 I C 2.321 178.299 176.117 -0.231 0.000 1.125 130 I CA 1.286 62.441 61.300 -0.243 0.000 1.392 130 I CB -0.596 37.245 38.000 -0.265 0.000 1.065 130 I HN 0.334 nan 8.210 nan 0.000 0.424 131 F N 1.955 121.781 119.950 -0.206 0.000 2.164 131 F HA -0.086 4.441 4.527 0.000 0.000 0.287 131 F C 2.289 178.049 175.800 -0.067 0.000 1.086 131 F CA 1.423 59.339 58.000 -0.140 0.000 1.249 131 F CB -1.090 37.856 39.000 -0.091 0.000 1.059 131 F HN 0.137 nan 8.300 nan 0.000 0.490 132 N N 0.378 118.747 118.700 -0.551 0.000 2.184 132 N HA -0.348 4.392 4.740 0.000 0.000 0.190 132 N C 1.937 177.213 175.510 -0.391 0.000 1.011 132 N CA 2.088 54.752 53.050 -0.643 0.000 0.867 132 N CB -1.038 37.355 38.487 -0.156 0.000 0.993 132 N HN 0.660 nan 8.380 nan 0.000 0.433 133 Y N 0.541 120.638 120.300 -0.338 0.000 2.114 133 Y HA -0.196 4.355 4.550 0.001 0.000 0.284 133 Y C 1.976 177.796 175.900 -0.134 0.000 1.143 133 Y CA 1.548 59.516 58.100 -0.219 0.000 1.135 133 Y CB -0.885 37.443 38.460 -0.220 0.000 0.980 133 Y HN -0.085 nan 8.280 nan 0.000 0.499 134 Y N 0.714 120.880 120.300 -0.224 0.000 2.365 134 Y HA -0.263 4.287 4.550 0.000 0.000 0.287 134 Y C 2.411 177.838 175.900 -0.787 0.000 1.162 134 Y CA 0.775 58.594 58.100 -0.468 0.000 1.260 134 Y CB -0.703 37.548 38.460 -0.348 0.000 0.976 134 Y HN 0.288 nan 8.280 nan 0.000 0.548 135 L N -0.760 120.122 121.223 -0.569 0.000 1.993 135 L HA -0.198 4.143 4.340 0.000 0.000 0.206 135 L C 2.192 178.837 176.870 -0.375 0.000 1.074 135 L CA 1.467 55.952 54.840 -0.591 0.000 0.746 135 L CB -1.082 40.656 42.059 -0.536 0.000 0.896 135 L HN 0.132 nan 8.230 nan 0.000 0.435 136 I N -0.521 119.866 120.570 -0.305 0.000 2.623 136 I HA -0.329 3.842 4.170 0.000 0.000 0.261 136 I C 2.338 178.357 176.117 -0.163 0.000 1.204 136 I CA 1.081 62.248 61.300 -0.222 0.000 1.444 136 I CB -0.465 37.404 38.000 -0.219 0.000 1.094 136 I HN 0.182 nan 8.210 nan 0.000 0.451 137 F N 0.923 120.603 119.950 -0.451 0.000 2.219 137 F HA -0.041 4.486 4.527 0.000 0.000 0.294 137 F C 1.919 177.783 175.800 0.106 0.000 1.086 137 F CA 1.195 59.010 58.000 -0.309 0.000 1.330 137 F CB -0.319 38.372 39.000 -0.515 0.000 1.047 137 F HN -0.084 nan 8.300 nan 0.000 0.495 138 F N -0.400 119.310 119.950 -0.401 0.000 2.202 138 F HA 0.077 4.604 4.527 0.000 0.000 0.279 138 F C 2.142 177.974 175.800 0.053 0.000 1.077 138 F CA 0.709 58.482 58.000 -0.378 0.000 1.193 138 F CB -1.722 36.931 39.000 -0.579 0.000 1.090 138 F HN -0.198 nan 8.300 nan 0.000 0.516 139 F N 0.526 120.532 119.950 0.093 0.000 2.797 139 F HA 0.283 4.810 4.527 0.001 0.000 0.302 139 F C 2.346 178.159 175.800 0.022 0.000 1.130 139 F CA -0.016 58.019 58.000 0.058 0.000 1.387 139 F CB -2.087 36.944 39.000 0.051 0.000 1.107 139 F HN -0.009 nan 8.300 nan 0.000 0.577 140 G N 0.175 109.022 108.800 0.078 0.000 2.446 140 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 140 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 140 G C 1.028 175.716 174.900 -0.353 0.000 1.168 140 G CA 0.910 45.917 45.100 -0.156 0.000 0.771 140 G HN 0.428 nan 8.290 nan 0.000 0.551 141 S N 0.088 115.745 115.700 -0.071 0.000 2.655 141 S HA 0.361 4.832 4.470 0.000 0.000 0.265 141 S C 0.974 175.817 174.600 0.405 0.000 1.240 141 S CA 0.629 58.893 58.200 0.106 0.000 0.986 141 S CB 1.689 64.958 63.200 0.114 0.000 0.985 141 S HN 0.752 nan 8.310 nan 0.000 0.562 142 D N 0.238 120.919 120.400 0.468 0.000 2.382 142 D HA -0.317 4.324 4.640 0.000 0.000 0.163 142 D C 0.766 177.232 176.300 0.276 0.000 1.469 142 D CA 2.126 56.290 54.000 0.274 0.000 1.338 142 D CB -1.985 38.904 40.800 0.149 0.000 1.241 142 D HN 0.740 nan 8.370 nan 0.000 0.441 143 F N 1.432 121.411 119.950 0.049 0.000 2.204 143 F HA -0.056 4.471 4.527 0.001 0.000 0.301 143 F C 1.165 176.987 175.800 0.038 0.000 1.058 143 F CA 1.456 59.483 58.000 0.045 0.000 1.313 143 F CB -1.257 37.778 39.000 0.058 0.000 1.051 143 F HN 0.038 nan 8.300 nan 0.000 0.505 144 E N 1.712 121.409 120.200 -0.839 0.000 2.122 144 E HA 0.024 4.375 4.350 0.000 0.000 0.288 144 E C -0.197 176.274 176.600 -0.216 0.000 1.260 144 E CA -0.074 55.933 56.400 -0.656 0.000 1.344 144 E CB -0.623 28.574 29.700 -0.838 0.000 1.337 144 E HN 0.322 nan 8.360 nan 0.000 0.484 145 N N 1.078 119.714 118.700 -0.107 0.000 2.652 145 N HA -0.081 4.659 4.740 0.000 0.000 0.259 145 N C -0.239 175.301 175.510 0.050 0.000 1.240 145 N CA 0.054 53.087 53.050 -0.029 0.000 0.951 145 N CB -0.196 38.274 38.487 -0.029 0.000 1.281 145 N HN 0.290 nan 8.380 nan 0.000 0.507 146 Y N 0.349 120.575 120.300 -0.122 0.000 2.683 146 Y HA 0.323 4.873 4.550 0.000 0.000 0.297 146 Y C 1.189 177.045 175.900 -0.075 0.000 1.147 146 Y CA -0.833 57.210 58.100 -0.095 0.000 1.274 146 Y CB -0.632 37.763 38.460 -0.109 0.000 1.143 146 Y HN 0.146 nan 8.280 nan 0.000 0.527 147 I N 0.294 120.886 120.570 0.036 0.000 2.361 147 I HA -0.228 3.942 4.170 0.000 0.000 0.251 147 I C 1.878 177.966 176.117 -0.048 0.000 1.133 147 I CA 0.699 61.970 61.300 -0.048 0.000 1.413 147 I CB -0.702 37.280 38.000 -0.029 0.000 1.073 147 I HN 0.276 nan 8.210 nan 0.000 0.424 148 A N 0.000 122.843 122.820 0.038 0.000 2.254 148 A HA 0.000 4.320 4.320 0.000 0.000 0.244 148 A CA 0.000 52.064 52.037 0.045 0.000 0.836 148 A CB 0.000 19.065 19.000 0.108 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486