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 3bie_1_A DATA FIRST_RESID 13 DATA SEQUENCE EPLAAGAVIL RRFAFNAAEQ LIRDINDVAS QSPFRQMVTP GGYTMSVAMT DATA SEQUENCE NCGHLGWTTH RQGYLYSPID PQTNKPWPAM PQSFHNLCQR AATAAGYPDF DATA SEQUENCE QPDACLINRY APGAKLCLHQ DKDEPDLRAP IVSVSLGLPA IFQFGGLKRN DATA SEQUENCE DPLKRLLLEH GDVVVWGGES RLFYHGIQPL KAGFHPLTID CRYNLTFRQA DATA SEQUENCE GK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.609 176.600 0.015 0.000 1.382 13 E CA 0.000 56.409 56.400 0.015 0.000 0.976 13 E CB 0.000 29.711 29.700 0.019 0.000 0.812 14 P HA 0.142 nan 4.420 nan 0.000 0.274 14 P C 0.775 178.091 177.300 0.026 0.000 1.246 14 P CA -0.609 62.499 63.100 0.014 0.000 0.795 14 P CB 0.894 32.602 31.700 0.014 0.000 1.006 15 L N -0.290 120.937 121.223 0.006 0.000 1.994 15 L HA -0.018 4.347 4.340 0.042 0.000 0.208 15 L C 0.963 177.896 176.870 0.105 0.000 1.071 15 L CA 2.037 56.877 54.840 0.001 0.000 0.745 15 L CB -0.360 41.616 42.059 -0.139 0.000 0.892 15 L HN 0.754 nan 8.230 nan 0.000 0.431 16 A N -2.210 120.683 122.820 0.122 0.000 2.564 16 A HA 0.627 4.973 4.320 0.042 0.000 0.291 16 A C -0.960 176.703 177.584 0.131 0.000 1.102 16 A CA -0.088 52.082 52.037 0.221 0.000 0.660 16 A CB 0.331 19.614 19.000 0.472 0.000 1.283 16 A HN 0.130 nan 8.150 nan 0.000 0.430 17 A N -0.209 122.685 122.820 0.123 0.000 2.505 17 A HA 0.502 4.847 4.320 0.042 0.000 0.271 17 A C 1.570 179.173 177.584 0.032 0.000 1.112 17 A CA 1.200 53.273 52.037 0.060 0.000 0.781 17 A CB -1.288 17.748 19.000 0.060 0.000 1.059 17 A HN 2.834 nan 8.150 nan 0.000 0.508 18 G N 0.916 109.741 108.800 0.042 0.000 2.159 18 G HA2 0.177 4.162 3.960 0.042 0.000 0.256 18 G HA3 0.177 4.162 3.960 0.042 0.000 0.256 18 G C 0.346 175.352 174.900 0.177 0.000 0.977 18 G CA 0.438 45.598 45.100 0.100 0.000 0.652 18 G HN 2.239 nan 8.290 nan 0.000 0.531 19 A N -1.149 121.737 122.820 0.111 0.000 2.365 19 A HA 0.978 5.324 4.320 0.042 0.000 0.318 19 A C -0.519 177.073 177.584 0.013 0.000 1.091 19 A CA -0.083 52.007 52.037 0.087 0.000 0.763 19 A CB 2.710 21.741 19.000 0.051 0.000 1.248 19 A HN 1.672 nan 8.150 nan 0.000 0.442 20 V N 2.933 122.837 119.914 -0.017 0.000 3.048 20 V HA 0.591 4.736 4.120 0.042 0.000 0.303 20 V C -1.421 174.628 176.094 -0.076 0.000 1.214 20 V CA -0.591 61.683 62.300 -0.044 0.000 0.984 20 V CB 2.018 33.822 31.823 -0.031 0.000 1.054 20 V HN 0.968 nan 8.190 nan 0.000 0.430 21 I N 6.087 126.614 120.570 -0.072 0.000 2.354 21 I HA 0.530 4.725 4.170 0.042 0.000 0.292 21 I C -1.132 174.957 176.117 -0.046 0.000 0.989 21 I CA -0.682 60.574 61.300 -0.073 0.000 1.188 21 I CB 1.183 39.144 38.000 -0.065 0.000 1.342 21 I HN 0.604 nan 8.210 nan 0.000 0.457 22 L N 8.201 129.393 121.223 -0.052 0.000 2.321 22 L HA 0.487 4.852 4.340 0.042 0.000 0.272 22 L C 0.142 177.056 176.870 0.074 0.000 1.050 22 L CA -0.537 54.308 54.840 0.009 0.000 0.893 22 L CB 0.464 42.471 42.059 -0.086 0.000 1.272 22 L HN 0.549 nan 8.230 nan 0.000 0.435 23 R N 3.898 124.434 120.500 0.060 0.000 2.449 23 R HA 0.195 4.560 4.340 0.042 0.000 0.296 23 R C 0.276 176.622 176.300 0.078 0.000 1.047 23 R CA -0.477 55.655 56.100 0.052 0.000 1.018 23 R CB 0.405 30.720 30.300 0.025 0.000 0.962 23 R HN 0.451 nan 8.270 nan 0.000 0.428 24 R N 1.551 122.101 120.500 0.084 0.000 3.953 24 R HA -0.267 4.098 4.340 0.042 0.000 0.340 24 R C 0.758 177.137 176.300 0.133 0.000 1.195 24 R CA 0.931 57.093 56.100 0.103 0.000 0.929 24 R CB -2.543 27.754 30.300 -0.006 0.000 1.402 24 R HN 0.719 nan 8.270 nan 0.000 0.540 25 F N 0.871 120.826 119.950 0.009 0.000 2.126 25 F HA -0.164 4.390 4.527 0.044 0.000 0.299 25 F C 2.082 177.889 175.800 0.013 0.000 1.096 25 F CA 2.292 60.293 58.000 0.002 0.000 1.255 25 F CB 0.054 39.041 39.000 -0.023 0.000 0.997 25 F HN 0.223 nan 8.300 nan 0.000 0.479 26 A N -1.351 121.574 122.820 0.175 0.000 2.379 26 A HA 0.093 4.438 4.320 0.042 0.000 0.236 26 A C 1.523 179.099 177.584 -0.014 0.000 1.272 26 A CA -0.339 51.736 52.037 0.064 0.000 0.886 26 A CB -1.408 17.624 19.000 0.054 0.000 0.962 26 A HN 0.499 nan 8.150 nan 0.000 0.504 27 F N 1.324 121.208 119.950 -0.109 0.000 2.095 27 F HA -0.236 4.316 4.527 0.042 0.000 0.298 27 F C 1.915 177.700 175.800 -0.025 0.000 1.104 27 F CA 2.421 60.370 58.000 -0.084 0.000 1.232 27 F CB -0.243 38.747 39.000 -0.018 0.000 0.987 27 F HN 0.397 nan 8.300 nan 0.000 0.475 28 N N -0.336 118.445 118.700 0.136 0.000 2.244 28 N HA -0.108 4.657 4.740 0.042 0.000 0.183 28 N C 1.653 177.149 175.510 -0.024 0.000 1.016 28 N CA 0.733 53.817 53.050 0.058 0.000 0.866 28 N CB -0.264 38.251 38.487 0.047 0.000 0.980 28 N HN 0.338 nan 8.380 nan 0.000 0.430 29 A N 0.665 123.462 122.820 -0.038 0.000 2.218 29 A HA 0.331 4.676 4.320 0.042 0.000 0.209 29 A C 2.160 179.725 177.584 -0.031 0.000 1.168 29 A CA 0.587 52.610 52.037 -0.023 0.000 0.804 29 A CB -0.220 18.776 19.000 -0.006 0.000 0.834 29 A HN 0.292 nan 8.150 nan 0.000 0.482 30 A N 0.576 123.342 122.820 -0.090 0.000 1.908 30 A HA -0.211 4.134 4.320 0.042 0.000 0.218 30 A C 1.879 179.467 177.584 0.005 0.000 1.181 30 A CA 1.724 53.709 52.037 -0.086 0.000 0.627 30 A CB -0.472 18.408 19.000 -0.199 0.000 0.818 30 A HN 0.612 nan 8.150 nan 0.000 0.445 31 E N -1.192 119.008 120.200 -0.001 0.000 2.077 31 E HA -0.255 4.120 4.350 0.042 0.000 0.193 31 E C 2.266 178.889 176.600 0.039 0.000 0.989 31 E CA 1.411 57.826 56.400 0.024 0.000 0.800 31 E CB -0.123 29.581 29.700 0.007 0.000 0.746 31 E HN 0.678 nan 8.360 nan 0.000 0.452 32 Q N 1.023 120.847 119.800 0.040 0.000 2.119 32 Q HA -0.094 4.271 4.340 0.042 0.000 0.201 32 Q C 2.017 178.083 176.000 0.110 0.000 0.972 32 Q CA 1.152 56.992 55.803 0.062 0.000 0.847 32 Q CB -0.162 28.610 28.738 0.058 0.000 0.903 32 Q HN 0.272 nan 8.270 nan 0.000 0.433 33 L N -0.388 120.905 121.223 0.116 0.000 2.046 33 L HA -0.174 4.192 4.340 0.042 0.000 0.208 33 L C 2.281 179.255 176.870 0.173 0.000 1.077 33 L CA 1.132 56.084 54.840 0.187 0.000 0.747 33 L CB -0.450 41.621 42.059 0.019 0.000 0.896 33 L HN 0.276 nan 8.230 nan 0.000 0.432 34 I N -0.795 119.820 120.570 0.075 0.000 2.315 34 I HA -0.233 3.963 4.170 0.042 0.000 0.248 34 I C 2.741 178.878 176.117 0.035 0.000 1.117 34 I CA 0.982 62.295 61.300 0.023 0.000 1.404 34 I CB -0.278 37.755 38.000 0.056 0.000 1.071 34 I HN 0.169 nan 8.210 nan 0.000 0.419 35 R N 0.670 121.203 120.500 0.056 0.000 2.091 35 R HA -0.179 4.186 4.340 0.042 0.000 0.238 35 R C 1.756 178.075 176.300 0.032 0.000 1.136 35 R CA 1.635 57.761 56.100 0.042 0.000 0.959 35 R CB -0.351 29.972 30.300 0.038 0.000 0.856 35 R HN 0.366 nan 8.270 nan 0.000 0.437 36 D N 0.404 120.841 120.400 0.062 0.000 2.224 36 D HA -0.059 4.606 4.640 0.042 0.000 0.205 36 D C 1.889 178.170 176.300 -0.031 0.000 0.965 36 D CA 0.776 54.768 54.000 -0.013 0.000 0.852 36 D CB -0.040 40.733 40.800 -0.047 0.000 0.947 36 D HN 0.216 nan 8.370 nan 0.000 0.494 37 I N 1.286 121.927 120.570 0.117 0.000 2.163 37 I HA -0.285 3.910 4.170 0.042 0.000 0.243 37 I C 2.008 178.118 176.117 -0.012 0.000 1.085 37 I CA 0.856 62.195 61.300 0.065 0.000 1.347 37 I CB -0.188 37.747 38.000 -0.108 0.000 1.044 37 I HN -0.054 nan 8.210 nan 0.000 0.408 38 N N 0.634 119.337 118.700 0.004 0.000 2.104 38 N HA -0.236 4.529 4.740 0.042 0.000 0.190 38 N C 1.522 177.034 175.510 0.003 0.000 1.024 38 N CA 1.667 54.739 53.050 0.037 0.000 0.853 38 N CB -0.535 37.982 38.487 0.050 0.000 1.008 38 N HN 0.384 nan 8.380 nan 0.000 0.424 39 D N 0.345 120.728 120.400 -0.027 0.000 2.097 39 D HA -0.063 4.602 4.640 0.042 0.000 0.197 39 D C 1.915 178.171 176.300 -0.074 0.000 0.984 39 D CA 0.560 54.531 54.000 -0.049 0.000 0.826 39 D CB 0.064 40.823 40.800 -0.067 0.000 0.973 39 D HN -0.064 nan 8.370 nan 0.000 0.460 40 V N 0.774 120.620 119.914 -0.114 0.000 2.295 40 V HA -0.224 3.922 4.120 0.042 0.000 0.246 40 V C 2.533 178.556 176.094 -0.118 0.000 1.049 40 V CA 1.875 64.098 62.300 -0.128 0.000 1.024 40 V CB -0.953 30.766 31.823 -0.173 0.000 0.648 40 V HN 0.336 nan 8.190 nan 0.000 0.447 41 A N 0.539 123.268 122.820 -0.151 0.000 2.070 41 A HA -0.173 4.172 4.320 0.042 0.000 0.220 41 A C 2.475 180.029 177.584 -0.051 0.000 1.159 41 A CA 1.890 53.820 52.037 -0.179 0.000 0.656 41 A CB -0.623 18.283 19.000 -0.156 0.000 0.800 41 A HN 0.704 nan 8.150 nan 0.000 0.453 42 S N -0.929 114.756 115.700 -0.024 0.000 2.453 42 S HA -0.156 4.340 4.470 0.042 0.000 0.231 42 S C 1.739 176.330 174.600 -0.016 0.000 1.005 42 S CA 1.309 59.507 58.200 -0.004 0.000 0.949 42 S CB -0.210 62.990 63.200 -0.001 0.000 0.774 42 S HN 0.715 nan 8.310 nan 0.000 0.510 43 Q N 0.405 120.186 119.800 -0.031 0.000 2.388 43 Q HA 0.326 4.692 4.340 0.042 0.000 0.204 43 Q C 0.144 176.123 176.000 -0.034 0.000 0.946 43 Q CA 0.445 56.229 55.803 -0.032 0.000 0.880 43 Q CB 0.356 29.073 28.738 -0.035 0.000 0.997 43 Q HN 0.362 nan 8.270 nan 0.000 0.552 44 S N 2.259 117.947 115.700 -0.020 0.000 2.577 44 S HA 0.367 4.862 4.470 0.042 0.000 0.294 44 S C -2.527 172.060 174.600 -0.022 0.000 1.161 44 S CA -1.137 57.068 58.200 0.009 0.000 1.143 44 S CB 1.132 64.425 63.200 0.156 0.000 0.991 44 S HN -0.007 nan 8.310 nan 0.000 0.475 45 P HA 0.111 nan 4.420 nan 0.000 0.269 45 P C -0.318 176.990 177.300 0.014 0.000 1.215 45 P CA -0.265 62.839 63.100 0.007 0.000 0.780 45 P CB 0.254 31.991 31.700 0.061 0.000 0.898 46 F N 2.248 122.261 119.950 0.104 0.000 2.607 46 F HA 0.100 4.652 4.527 0.041 0.000 0.374 46 F C 1.717 177.570 175.800 0.088 0.000 1.104 46 F CA 0.818 58.880 58.000 0.104 0.000 1.296 46 F CB 0.328 39.390 39.000 0.104 0.000 1.085 46 F HN 0.223 nan 8.300 nan 0.000 0.584 47 R N 3.289 123.960 120.500 0.285 0.000 2.698 47 R HA 0.336 4.702 4.340 0.042 0.000 0.275 47 R C -1.834 174.562 176.300 0.160 0.000 1.001 47 R CA -1.006 55.205 56.100 0.185 0.000 0.896 47 R CB 1.034 31.417 30.300 0.140 0.000 1.218 47 R HN 0.691 nan 8.270 nan 0.000 0.462 48 Q N 3.006 122.874 119.800 0.113 0.000 2.337 48 Q HA 0.338 4.704 4.340 0.042 0.000 0.255 48 Q C -0.165 175.888 176.000 0.088 0.000 0.997 48 Q CA -0.116 55.740 55.803 0.088 0.000 0.925 48 Q CB 1.400 30.175 28.738 0.061 0.000 1.212 48 Q HN 0.447 nan 8.270 nan 0.000 0.436 49 M N 1.571 121.229 119.600 0.097 0.000 2.241 49 M HA 0.226 4.732 4.480 0.042 0.000 0.335 49 M C -0.355 175.997 176.300 0.086 0.000 1.122 49 M CA -0.413 54.938 55.300 0.086 0.000 1.164 49 M CB 0.925 33.571 32.600 0.077 0.000 1.459 49 M HN 0.245 nan 8.290 nan 0.000 0.461 50 V N 1.289 121.246 119.914 0.073 0.000 2.394 50 V HA 0.267 4.413 4.120 0.042 0.000 0.282 50 V C 0.453 176.603 176.094 0.094 0.000 1.031 50 V CA -0.869 61.477 62.300 0.076 0.000 0.881 50 V CB 1.191 33.039 31.823 0.042 0.000 0.982 50 V HN 0.982 nan 8.190 nan 0.000 0.451 51 T N 3.215 117.852 114.554 0.138 0.000 2.856 51 T HA 0.170 4.546 4.350 0.042 0.000 0.306 51 T C -1.577 173.181 174.700 0.097 0.000 1.062 51 T CA -1.154 61.056 62.100 0.183 0.000 1.083 51 T CB 0.760 69.775 68.868 0.245 0.000 0.984 51 T HN 0.454 nan 8.240 nan 0.000 0.542 52 P HA -0.035 nan 4.420 nan 0.000 0.217 52 P C 1.703 178.996 177.300 -0.012 0.000 1.151 52 P CA 1.403 64.501 63.100 -0.004 0.000 0.849 52 P CB -0.419 31.250 31.700 -0.052 0.000 0.787 53 G N -1.834 106.984 108.800 0.031 0.000 2.598 53 G HA2 0.153 4.138 3.960 0.042 0.000 0.215 53 G HA3 0.153 4.138 3.960 0.042 0.000 0.215 53 G C 1.077 175.888 174.900 -0.149 0.000 1.131 53 G CA 0.617 45.721 45.100 0.005 0.000 0.785 53 G HN 0.470 nan 8.290 nan 0.000 0.539 54 G N -1.912 106.810 108.800 -0.131 0.000 2.148 54 G HA2 -0.226 3.759 3.960 0.042 0.000 0.203 54 G HA3 -0.226 3.759 3.960 0.042 0.000 0.203 54 G C -0.054 174.661 174.900 -0.309 0.000 0.993 54 G CA -0.172 44.791 45.100 -0.229 0.000 0.661 54 G HN 0.430 nan 8.290 nan 0.000 0.518 55 Y N 0.897 121.221 120.300 0.038 0.000 2.361 55 Y HA 0.574 5.149 4.550 0.041 0.000 0.332 55 Y C 1.051 176.978 175.900 0.045 0.000 1.101 55 Y CA -0.408 57.716 58.100 0.040 0.000 1.137 55 Y CB 1.672 40.158 38.460 0.043 0.000 1.207 55 Y HN 0.039 nan 8.280 nan 0.000 0.463 56 T N 5.147 119.824 114.554 0.205 0.000 2.749 56 T HA 0.266 4.641 4.350 0.042 0.000 0.295 56 T C 0.179 174.950 174.700 0.118 0.000 0.936 56 T CA -0.553 61.625 62.100 0.130 0.000 1.060 56 T CB 0.057 68.981 68.868 0.092 0.000 0.904 56 T HN 0.443 nan 8.240 nan 0.000 0.500 57 M N 2.412 122.072 119.600 0.100 0.000 2.249 57 M HA 0.056 4.562 4.480 0.042 0.000 0.340 57 M C 1.855 178.173 176.300 0.030 0.000 1.166 57 M CA -0.187 55.154 55.300 0.067 0.000 1.115 57 M CB 0.660 33.300 32.600 0.067 0.000 1.606 57 M HN 0.804 nan 8.290 nan 0.000 0.448 58 S N 0.987 116.689 115.700 0.004 0.000 2.436 58 S HA 0.036 4.532 4.470 0.042 0.000 0.228 58 S C 0.638 175.188 174.600 -0.084 0.000 1.014 58 S CA -0.076 58.113 58.200 -0.019 0.000 0.950 58 S CB -0.257 62.941 63.200 -0.003 0.000 0.784 58 S HN 0.538 nan 8.310 nan 0.000 0.504 59 V N 2.723 122.546 119.914 -0.152 0.000 2.555 59 V HA 0.584 4.730 4.120 0.042 0.000 0.286 59 V C 0.652 176.664 176.094 -0.136 0.000 1.044 59 V CA -0.340 61.776 62.300 -0.306 0.000 1.026 59 V CB 0.382 31.919 31.823 -0.477 0.000 0.981 59 V HN 0.600 nan 8.190 nan 0.000 0.480 60 A N 7.192 129.938 122.820 -0.123 0.000 2.331 60 A HA 0.842 5.187 4.320 0.042 0.000 0.283 60 A C -0.282 177.428 177.584 0.210 0.000 1.142 60 A CA -0.428 51.634 52.037 0.043 0.000 0.812 60 A CB 0.462 19.466 19.000 0.007 0.000 1.074 60 A HN 0.838 nan 8.150 nan 0.000 0.497 61 M N 1.098 120.893 119.600 0.324 0.000 2.572 61 M HA 0.589 5.094 4.480 0.042 0.000 0.299 61 M C -0.136 176.306 176.300 0.237 0.000 1.205 61 M CA -0.319 55.172 55.300 0.319 0.000 0.876 61 M CB 2.773 35.485 32.600 0.187 0.000 1.728 61 M HN 0.790 nan 8.290 nan 0.000 0.458 62 T N 0.153 114.730 114.554 0.039 0.000 2.681 62 T HA 0.588 4.963 4.350 0.042 0.000 0.296 62 T C -1.846 172.707 174.700 -0.244 0.000 1.157 62 T CA -0.743 61.295 62.100 -0.103 0.000 1.025 62 T CB 1.729 70.423 68.868 -0.290 0.000 1.441 62 T HN 0.762 nan 8.240 nan 0.000 0.504 63 N N -0.273 118.185 118.700 -0.403 0.000 2.416 63 N HA 0.665 5.431 4.740 0.042 0.000 0.276 63 N C -1.127 174.230 175.510 -0.254 0.000 1.261 63 N CA -0.425 52.280 53.050 -0.576 0.000 0.790 63 N CB 1.980 39.624 38.487 -1.405 0.000 1.554 63 N HN 0.977 nan 8.380 nan 0.000 0.481 64 C N -1.594 117.593 119.300 -0.189 0.000 3.154 64 C HA 0.991 5.477 4.460 0.042 0.000 0.312 64 C C 0.709 175.661 174.990 -0.062 0.000 1.349 64 C CA -0.096 58.885 59.018 -0.062 0.000 1.518 64 C CB 0.790 28.471 27.740 -0.099 0.000 1.934 64 C HN 1.013 nan 8.230 nan 0.000 0.462 65 G N 0.124 108.895 108.800 -0.047 0.000 2.660 65 G HA2 -0.031 3.954 3.960 0.042 0.000 0.247 65 G HA3 -0.031 3.954 3.960 0.042 0.000 0.247 65 G C 0.053 174.921 174.900 -0.053 0.000 1.328 65 G CA 0.377 45.417 45.100 -0.100 0.000 0.884 65 G HN 1.158 nan 8.290 nan 0.000 0.531 66 H N -0.564 118.554 119.070 0.081 0.000 2.389 66 H HA 0.133 4.714 4.556 0.042 0.000 0.299 66 H C 1.376 176.800 175.328 0.159 0.000 1.081 66 H CA 1.734 57.845 56.048 0.104 0.000 1.345 66 H CB 0.032 29.831 29.762 0.061 0.000 1.393 66 H HN 0.316 nan 8.280 nan 0.000 0.520 67 L N -0.092 121.260 121.223 0.215 0.000 2.381 67 L HA 0.559 4.925 4.340 0.042 0.000 0.268 67 L C 0.335 177.230 176.870 0.042 0.000 0.997 67 L CA -0.904 54.061 54.840 0.209 0.000 0.818 67 L CB 2.580 44.746 42.059 0.178 0.000 1.310 67 L HN 0.020 nan 8.230 nan 0.000 0.416 68 G N 0.585 109.355 108.800 -0.051 0.000 2.530 68 G HA2 0.366 4.351 3.960 0.042 0.000 0.316 68 G HA3 0.366 4.351 3.960 0.042 0.000 0.316 68 G C -2.035 172.809 174.900 -0.094 0.000 1.298 68 G CA -0.439 44.333 45.100 -0.548 0.000 0.948 68 G HN 0.572 nan 8.290 nan 0.000 0.486 69 W N 3.540 124.647 121.300 -0.320 0.000 2.303 69 W HA 0.505 5.187 4.660 0.038 0.000 0.318 69 W C 0.571 176.917 176.519 -0.288 0.000 1.362 69 W CA 0.304 57.327 57.345 -0.537 0.000 1.234 69 W CB 1.028 30.169 29.460 -0.531 0.000 1.248 69 W HN 0.664 nan 8.180 nan 0.000 0.546 70 T N 1.794 115.821 114.554 -0.879 0.000 2.883 70 T HA 0.599 4.975 4.350 0.042 0.000 0.301 70 T C -0.079 174.047 174.700 -0.955 0.000 1.158 70 T CA -0.759 60.941 62.100 -0.667 0.000 1.007 70 T CB 1.318 70.071 68.868 -0.191 0.000 1.186 70 T HN 0.494 nan 8.240 nan 0.000 0.499 71 T N -0.759 113.457 114.554 -0.564 0.000 2.922 71 T HA 0.604 4.980 4.350 0.042 0.000 0.285 71 T C -0.455 174.237 174.700 -0.013 0.000 1.005 71 T CA -0.597 61.364 62.100 -0.232 0.000 1.061 71 T CB 1.045 69.878 68.868 -0.059 0.000 1.007 71 T HN 0.918 nan 8.240 nan 0.000 0.502 72 H N -0.216 118.806 119.070 -0.080 0.000 2.960 72 H HA 0.410 4.990 4.556 0.041 0.000 0.338 72 H C 1.065 176.366 175.328 -0.046 0.000 1.261 72 H CA -1.130 54.881 56.048 -0.062 0.000 1.136 72 H CB 1.948 31.669 29.762 -0.068 0.000 1.875 72 H HN 0.616 nan 8.280 nan 0.000 0.550 73 R N 0.145 120.477 120.500 -0.280 0.000 2.096 73 R HA -0.153 4.213 4.340 0.042 0.000 0.235 73 R C 1.379 177.577 176.300 -0.170 0.000 1.127 73 R CA 1.904 57.869 56.100 -0.224 0.000 0.968 73 R CB 0.057 30.188 30.300 -0.282 0.000 0.861 73 R HN 0.553 nan 8.270 nan 0.000 0.440 74 Q N -1.207 118.481 119.800 -0.188 0.000 2.425 74 Q HA 0.208 4.573 4.340 0.042 0.000 0.204 74 Q C 0.513 176.470 176.000 -0.072 0.000 0.933 74 Q CA 0.551 56.297 55.803 -0.095 0.000 0.939 74 Q CB 1.432 30.141 28.738 -0.049 0.000 1.044 74 Q HN 0.423 nan 8.270 nan 0.000 0.513 75 G N -1.362 107.393 108.800 -0.075 0.000 2.334 75 G HA2 -0.002 3.983 3.960 0.042 0.000 0.249 75 G HA3 -0.002 3.983 3.960 0.042 0.000 0.249 75 G C -1.793 173.037 174.900 -0.117 0.000 1.327 75 G CA -1.055 43.926 45.100 -0.199 0.000 0.979 75 G HN -0.048 nan 8.290 nan 0.000 0.471 76 Y N -0.431 119.832 120.300 -0.063 0.000 2.419 76 Y HA 0.891 5.465 4.550 0.040 0.000 0.328 76 Y C 0.343 176.105 175.900 -0.230 0.000 1.162 76 Y CA -1.376 56.574 58.100 -0.250 0.000 1.174 76 Y CB 1.707 40.115 38.460 -0.087 0.000 1.228 76 Y HN 0.768 nan 8.280 nan 0.000 0.473 77 L N 1.513 122.565 121.223 -0.284 0.000 2.545 77 L HA 0.523 4.888 4.340 0.042 0.000 0.258 77 L C -2.250 174.429 176.870 -0.318 0.000 0.942 77 L CA -1.001 53.732 54.840 -0.180 0.000 0.855 77 L CB 1.559 43.542 42.059 -0.127 0.000 1.374 77 L HN 0.504 nan 8.230 nan 0.000 0.411 78 Y N 2.442 122.762 120.300 0.034 0.000 2.326 78 Y HA 0.654 5.227 4.550 0.039 0.000 0.337 78 Y C 0.440 176.391 175.900 0.084 0.000 1.023 78 Y CA 0.218 58.363 58.100 0.076 0.000 1.143 78 Y CB 1.750 40.283 38.460 0.121 0.000 1.183 78 Y HN 0.653 nan 8.280 nan 0.000 0.485 79 S N 3.531 119.400 115.700 0.281 0.000 2.526 79 S HA 0.435 4.930 4.470 0.042 0.000 0.293 79 S C -2.465 172.379 174.600 0.407 0.000 1.092 79 S CA -1.748 56.609 58.200 0.262 0.000 0.980 79 S CB 2.536 65.839 63.200 0.172 0.000 1.048 79 S HN 0.396 nan 8.310 nan 0.000 0.483 80 P HA 0.184 nan 4.420 nan 0.000 0.233 80 P C -0.175 177.211 177.300 0.143 0.000 1.167 80 P CA 0.419 63.685 63.100 0.276 0.000 0.770 80 P CB 0.025 31.817 31.700 0.153 0.000 0.837 81 I N 0.730 121.291 120.570 -0.016 0.000 2.433 81 I HA 0.248 4.444 4.170 0.042 0.000 0.292 81 I C 0.218 175.954 176.117 -0.635 0.000 1.001 81 I CA -1.571 59.543 61.300 -0.311 0.000 1.119 81 I CB 1.340 39.231 38.000 -0.182 0.000 1.289 81 I HN -0.190 nan 8.210 nan 0.000 0.438 82 D N 8.969 128.643 120.400 -1.209 0.000 2.358 82 D HA 0.124 4.789 4.640 0.042 0.000 0.258 82 D C -1.545 174.416 176.300 -0.564 0.000 1.223 82 D CA -1.701 51.452 54.000 -1.412 0.000 0.886 82 D CB 1.503 41.400 40.800 -1.505 0.000 1.120 82 D HN 0.241 nan 8.370 nan 0.000 0.482 83 P HA -0.131 nan 4.420 nan 0.000 0.226 83 P C 1.129 178.353 177.300 -0.127 0.000 1.153 83 P CA 0.809 63.811 63.100 -0.164 0.000 0.777 83 P CB 0.459 32.109 31.700 -0.084 0.000 0.794 84 Q N 0.415 120.129 119.800 -0.143 0.000 2.123 84 Q HA -0.060 4.305 4.340 0.042 0.000 0.196 84 Q C 1.996 177.930 176.000 -0.109 0.000 0.958 84 Q CA 2.037 57.787 55.803 -0.090 0.000 0.841 84 Q CB -0.171 28.540 28.738 -0.046 0.000 0.915 84 Q HN 0.253 nan 8.270 nan 0.000 0.455 85 T N -3.407 111.043 114.554 -0.173 0.000 3.051 85 T HA 0.130 4.506 4.350 0.042 0.000 0.255 85 T C 0.348 174.956 174.700 -0.153 0.000 1.085 85 T CA 0.622 62.631 62.100 -0.152 0.000 1.109 85 T CB -0.121 68.642 68.868 -0.175 0.000 0.921 85 T HN 0.529 nan 8.240 nan 0.000 0.488 86 N N 0.471 119.056 118.700 -0.191 0.000 2.741 86 N HA -0.145 4.620 4.740 0.042 0.000 0.251 86 N C -0.673 174.736 175.510 -0.169 0.000 1.112 86 N CA 0.881 53.831 53.050 -0.166 0.000 0.750 86 N CB -1.092 37.331 38.487 -0.107 0.000 1.119 86 N HN 0.572 nan 8.380 nan 0.000 0.561 87 K N -0.227 120.041 120.400 -0.220 0.000 2.281 87 K HA 0.520 4.865 4.320 0.042 0.000 0.242 87 K C -2.640 173.797 176.600 -0.272 0.000 0.971 87 K CA -2.140 54.033 56.287 -0.191 0.000 0.834 87 K CB 1.409 33.821 32.500 -0.148 0.000 1.181 87 K HN -0.233 nan 8.250 nan 0.000 0.435 88 P HA -0.095 nan 4.420 nan 0.000 0.267 88 P C -0.890 176.304 177.300 -0.175 0.000 1.201 88 P CA 0.111 63.120 63.100 -0.153 0.000 0.775 88 P CB 0.278 31.962 31.700 -0.026 0.000 0.854 89 W N 2.764 124.053 121.300 -0.018 0.000 2.148 89 W HA 0.157 4.843 4.660 0.043 0.000 0.347 89 W C -1.626 174.857 176.519 -0.061 0.000 1.288 89 W CA -1.270 56.052 57.345 -0.038 0.000 1.252 89 W CB -1.321 28.126 29.460 -0.021 0.000 1.156 89 W HN 0.355 nan 8.180 nan 0.000 0.580 90 P HA 0.066 nan 4.420 nan 0.000 0.267 90 P C -0.345 176.951 177.300 -0.006 0.000 1.200 90 P CA -0.060 63.059 63.100 0.032 0.000 0.772 90 P CB 0.358 32.049 31.700 -0.014 0.000 0.855 91 A N 3.738 126.522 122.820 -0.060 0.000 2.520 91 A HA 0.075 4.420 4.320 0.042 0.000 0.235 91 A C 0.546 178.044 177.584 -0.142 0.000 1.065 91 A CA -0.121 51.847 52.037 -0.115 0.000 0.764 91 A CB -0.492 18.441 19.000 -0.112 0.000 1.002 91 A HN 0.656 nan 8.150 nan 0.000 0.502 92 M N 3.161 122.676 119.600 -0.141 0.000 2.268 92 M HA 0.165 4.671 4.480 0.042 0.000 0.349 92 M C -2.083 174.130 176.300 -0.146 0.000 1.485 92 M CA -1.369 53.869 55.300 -0.104 0.000 1.094 92 M CB 0.127 32.756 32.600 0.050 0.000 1.843 92 M HN 0.364 nan 8.290 nan 0.000 0.460 93 P HA -0.061 nan 4.420 nan 0.000 0.266 93 P C 0.049 177.325 177.300 -0.040 0.000 1.195 93 P CA -0.093 62.844 63.100 -0.273 0.000 0.768 93 P CB 0.466 31.814 31.700 -0.587 0.000 0.838 94 Q N 2.408 122.198 119.800 -0.016 0.000 2.181 94 Q HA -0.179 4.186 4.340 0.042 0.000 0.205 94 Q C 1.668 177.743 176.000 0.125 0.000 0.980 94 Q CA 2.551 58.380 55.803 0.043 0.000 0.862 94 Q CB -0.399 28.339 28.738 0.000 0.000 0.905 94 Q HN 0.600 nan 8.270 nan 0.000 0.429 95 S N -0.369 115.416 115.700 0.141 0.000 2.368 95 S HA -0.124 4.371 4.470 0.042 0.000 0.225 95 S C 1.836 176.634 174.600 0.331 0.000 1.030 95 S CA 1.039 59.364 58.200 0.208 0.000 0.999 95 S CB -0.674 62.655 63.200 0.215 0.000 0.844 95 S HN 0.287 nan 8.310 nan 0.000 0.459 96 F N 2.220 122.236 119.950 0.110 0.000 2.075 96 F HA 0.007 4.559 4.527 0.042 0.000 0.297 96 F C 2.867 178.660 175.800 -0.012 0.000 1.113 96 F CA 1.140 59.264 58.000 0.205 0.000 1.218 96 F CB -1.384 37.836 39.000 0.366 0.000 0.984 96 F HN 0.367 nan 8.300 nan 0.000 0.472 97 H N -0.007 119.158 119.070 0.157 0.000 2.353 97 H HA -0.157 4.424 4.556 0.043 0.000 0.300 97 H C 2.088 177.346 175.328 -0.117 0.000 1.090 97 H CA 1.705 57.720 56.048 -0.055 0.000 1.327 97 H CB -0.329 29.422 29.762 -0.018 0.000 1.383 97 H HN 0.146 nan 8.280 nan 0.000 0.508 98 N N 0.878 119.642 118.700 0.108 0.000 2.142 98 N HA -0.128 4.637 4.740 0.042 0.000 0.186 98 N C 2.233 177.732 175.510 -0.018 0.000 1.023 98 N CA 0.712 53.796 53.050 0.057 0.000 0.852 98 N CB -0.564 37.969 38.487 0.077 0.000 0.998 98 N HN 0.318 nan 8.380 nan 0.000 0.424 99 L N 0.425 121.633 121.223 -0.025 0.000 2.017 99 L HA -0.163 4.202 4.340 0.042 0.000 0.208 99 L C 2.476 179.263 176.870 -0.138 0.000 1.073 99 L CA 1.595 56.427 54.840 -0.014 0.000 0.745 99 L CB -1.375 40.685 42.059 0.003 0.000 0.894 99 L HN 0.367 nan 8.230 nan 0.000 0.432 100 C N 0.206 119.238 119.300 -0.447 0.000 2.413 100 C HA -0.218 4.268 4.460 0.042 0.000 0.276 100 C C 2.950 177.721 174.990 -0.365 0.000 1.236 100 C CA 1.514 60.133 59.018 -0.665 0.000 1.735 100 C CB -0.880 26.025 27.740 -1.392 0.000 2.031 100 C HN 0.673 nan 8.230 nan 0.000 0.474 101 Q N 0.531 120.128 119.800 -0.337 0.000 2.061 101 Q HA -0.199 4.167 4.340 0.042 0.000 0.204 101 Q C 2.474 178.434 176.000 -0.067 0.000 0.984 101 Q CA 1.797 57.486 55.803 -0.191 0.000 0.846 101 Q CB -0.432 28.211 28.738 -0.158 0.000 0.902 101 Q HN 0.718 nan 8.270 nan 0.000 0.421 102 R N -0.293 120.205 120.500 -0.003 0.000 2.081 102 R HA -0.082 4.283 4.340 0.042 0.000 0.235 102 R C 2.380 178.712 176.300 0.053 0.000 1.131 102 R CA 1.175 57.354 56.100 0.131 0.000 0.960 102 R CB -0.392 30.070 30.300 0.269 0.000 0.856 102 R HN 0.286 nan 8.270 nan 0.000 0.436 103 A N 1.438 124.146 122.820 -0.188 0.000 1.873 103 A HA -0.071 4.274 4.320 0.042 0.000 0.215 103 A C 2.418 179.767 177.584 -0.391 0.000 1.186 103 A CA 1.558 53.160 52.037 -0.726 0.000 0.616 103 A CB -0.663 17.961 19.000 -0.627 0.000 0.823 103 A HN 0.376 nan 8.150 nan 0.000 0.442 104 A N -0.848 121.859 122.820 -0.188 0.000 1.908 104 A HA -0.131 4.215 4.320 0.042 0.000 0.218 104 A C 2.314 179.899 177.584 0.001 0.000 1.181 104 A CA 2.455 54.464 52.037 -0.047 0.000 0.627 104 A CB -1.376 17.683 19.000 0.100 0.000 0.818 104 A HN 0.441 nan 8.150 nan 0.000 0.445 105 T N 0.282 114.826 114.554 -0.017 0.000 2.708 105 T HA -0.029 4.347 4.350 0.042 0.000 0.266 105 T C 2.205 176.888 174.700 -0.028 0.000 1.037 105 T CA 1.637 63.735 62.100 -0.003 0.000 1.146 105 T CB -0.479 68.399 68.868 0.016 0.000 0.865 105 T HN 0.617 nan 8.240 nan 0.000 0.435 106 A N 1.205 123.991 122.820 -0.055 0.000 1.972 106 A HA 0.208 4.554 4.320 0.042 0.000 0.219 106 A C 2.419 179.951 177.584 -0.087 0.000 1.169 106 A CA 1.627 53.633 52.037 -0.052 0.000 0.635 106 A CB -0.738 18.225 19.000 -0.061 0.000 0.810 106 A HN 0.511 nan 8.150 nan 0.000 0.446 107 A N -2.044 120.711 122.820 -0.107 0.000 2.218 107 A HA 0.426 4.771 4.320 0.042 0.000 0.209 107 A C 1.663 179.187 177.584 -0.099 0.000 1.168 107 A CA 1.161 53.160 52.037 -0.063 0.000 0.804 107 A CB -0.695 18.299 19.000 -0.010 0.000 0.834 107 A HN 1.862 nan 8.150 nan 0.000 0.482 108 G N -2.287 106.428 108.800 -0.142 0.000 2.130 108 G HA2 -0.251 3.735 3.960 0.042 0.000 0.216 108 G HA3 -0.251 3.735 3.960 0.042 0.000 0.216 108 G C -0.151 174.468 174.900 -0.469 0.000 0.999 108 G CA 0.213 45.141 45.100 -0.288 0.000 0.686 108 G HN 0.493 nan 8.290 nan 0.000 0.515 109 Y N 0.014 120.262 120.300 -0.087 0.000 2.638 109 Y HA 0.361 4.936 4.550 0.041 0.000 0.367 109 Y C -1.145 174.742 175.900 -0.021 0.000 1.001 109 Y CA -1.620 56.434 58.100 -0.077 0.000 1.133 109 Y CB 1.410 39.775 38.460 -0.157 0.000 1.199 109 Y HN 0.136 nan 8.280 nan 0.000 0.642 110 P HA -0.066 nan 4.420 nan 0.000 0.233 110 P C 0.236 177.582 177.300 0.075 0.000 1.167 110 P CA 1.218 64.351 63.100 0.055 0.000 0.770 110 P CB 0.580 32.289 31.700 0.015 0.000 0.837 111 D N -1.259 119.205 120.400 0.106 0.000 2.349 111 D HA 0.050 4.715 4.640 0.042 0.000 0.214 111 D C 0.291 176.677 176.300 0.143 0.000 1.063 111 D CA -0.330 53.728 54.000 0.097 0.000 0.847 111 D CB -0.480 40.367 40.800 0.078 0.000 0.933 111 D HN 0.085 nan 8.370 nan 0.000 0.513 112 F N 2.722 122.664 119.950 -0.013 0.000 2.571 112 F HA 0.062 4.615 4.527 0.044 0.000 0.384 112 F C 0.253 176.009 175.800 -0.075 0.000 1.058 112 F CA -0.086 57.878 58.000 -0.060 0.000 1.200 112 F CB 0.436 39.370 39.000 -0.110 0.000 1.077 112 F HN -0.228 nan 8.300 nan 0.000 0.558 113 Q N 8.622 128.188 119.800 -0.390 0.000 2.607 113 Q HA 0.290 4.655 4.340 0.042 0.000 0.247 113 Q C -2.507 173.144 176.000 -0.582 0.000 1.033 113 Q CA -1.916 53.640 55.803 -0.413 0.000 0.769 113 Q CB 1.103 29.770 28.738 -0.118 0.000 1.169 113 Q HN 0.443 nan 8.270 nan 0.000 0.508 114 P HA 0.087 nan 4.420 nan 0.000 0.271 114 P C -0.121 177.101 177.300 -0.131 0.000 1.218 114 P CA -0.013 62.751 63.100 -0.559 0.000 0.780 114 P CB 0.977 32.381 31.700 -0.492 0.000 0.901 115 D N -0.139 120.245 120.400 -0.027 0.000 2.540 115 D HA 0.385 5.051 4.640 0.042 0.000 0.229 115 D C -0.340 176.001 176.300 0.069 0.000 1.250 115 D CA -0.470 53.578 54.000 0.081 0.000 0.817 115 D CB 0.207 41.071 40.800 0.107 0.000 1.060 115 D HN 0.374 nan 8.370 nan 0.000 0.508 116 A N -0.204 122.640 122.820 0.039 0.000 2.488 116 A HA 0.601 4.946 4.320 0.042 0.000 0.295 116 A C -1.442 176.141 177.584 -0.000 0.000 1.045 116 A CA -0.803 51.242 52.037 0.012 0.000 0.703 116 A CB 1.397 20.382 19.000 -0.025 0.000 1.271 116 A HN 0.322 nan 8.150 nan 0.000 0.400 117 C N 4.084 123.335 119.300 -0.082 0.000 2.381 117 C HA 0.709 5.195 4.460 0.042 0.000 0.328 117 C C -1.011 173.845 174.990 -0.224 0.000 1.190 117 C CA -0.597 58.269 59.018 -0.253 0.000 1.369 117 C CB -0.042 27.513 27.740 -0.308 0.000 2.029 117 C HN 1.073 nan 8.230 nan 0.000 0.448 118 L N 7.752 128.848 121.223 -0.211 0.000 2.276 118 L HA 0.658 5.023 4.340 0.042 0.000 0.286 118 L C -0.418 176.380 176.870 -0.120 0.000 1.061 118 L CA 0.099 54.851 54.840 -0.146 0.000 0.807 118 L CB 0.754 42.761 42.059 -0.087 0.000 1.177 118 L HN 0.631 nan 8.230 nan 0.000 0.429 119 I N 5.282 125.827 120.570 -0.041 0.000 2.330 119 I HA 0.327 4.522 4.170 0.042 0.000 0.289 119 I C -0.361 175.918 176.117 0.270 0.000 1.001 119 I CA -0.376 60.981 61.300 0.096 0.000 1.193 119 I CB 0.772 38.838 38.000 0.111 0.000 1.345 119 I HN 0.668 nan 8.210 nan 0.000 0.461 120 N N 6.029 124.885 118.700 0.259 0.000 2.430 120 N HA 0.511 5.276 4.740 0.042 0.000 0.292 120 N C -0.615 175.045 175.510 0.250 0.000 1.051 120 N CA -0.908 52.267 53.050 0.208 0.000 0.917 120 N CB 1.678 40.252 38.487 0.145 0.000 1.164 120 N HN 0.493 nan 8.380 nan 0.000 0.484 121 R N 2.417 122.903 120.500 -0.024 0.000 2.439 121 R HA 0.301 4.667 4.340 0.042 0.000 0.310 121 R C -1.588 174.528 176.300 -0.306 0.000 0.955 121 R CA -0.566 55.397 56.100 -0.229 0.000 0.853 121 R CB 0.599 30.477 30.300 -0.703 0.000 1.171 121 R HN 0.550 nan 8.270 nan 0.000 0.449 122 Y N 2.483 122.655 120.300 -0.215 0.000 2.342 122 Y HA 0.459 5.033 4.550 0.041 0.000 0.338 122 Y C 0.554 176.350 175.900 -0.174 0.000 0.965 122 Y CA -0.413 57.602 58.100 -0.142 0.000 1.159 122 Y CB 1.926 40.333 38.460 -0.089 0.000 1.157 122 Y HN 0.666 nan 8.280 nan 0.000 0.486 123 A N 5.232 128.039 122.820 -0.022 0.000 2.271 123 A HA 0.648 4.993 4.320 0.042 0.000 0.288 123 A C -2.591 175.005 177.584 0.020 0.000 1.094 123 A CA -2.005 50.013 52.037 -0.031 0.000 0.828 123 A CB 0.010 18.984 19.000 -0.045 0.000 1.091 123 A HN 0.499 nan 8.150 nan 0.000 0.493 124 P HA 0.197 nan 4.420 nan 0.000 0.260 124 P C 0.983 178.302 177.300 0.032 0.000 1.172 124 P CA 2.196 65.310 63.100 0.024 0.000 0.760 124 P CB 0.438 32.148 31.700 0.018 0.000 0.773 125 G N 2.149 110.975 108.800 0.044 0.000 2.268 125 G HA2 -0.222 3.763 3.960 0.042 0.000 0.240 125 G HA3 -0.222 3.763 3.960 0.042 0.000 0.240 125 G C 0.474 175.413 174.900 0.065 0.000 1.010 125 G CA -0.006 45.120 45.100 0.045 0.000 0.618 125 G HN 0.851 nan 8.290 nan 0.000 0.516 126 A N 0.714 123.587 122.820 0.089 0.000 2.498 126 A HA 0.584 4.929 4.320 0.042 0.000 0.239 126 A C 0.578 178.300 177.584 0.230 0.000 1.068 126 A CA 1.420 53.523 52.037 0.111 0.000 0.766 126 A CB 0.186 19.221 19.000 0.059 0.000 1.003 126 A HN 1.458 nan 8.150 nan 0.000 0.497 127 K N 0.448 120.955 120.400 0.177 0.000 2.495 127 K HA 0.801 5.147 4.320 0.042 0.000 0.268 127 K C -1.925 174.799 176.600 0.206 0.000 1.008 127 K CA -0.926 55.493 56.287 0.221 0.000 0.882 127 K CB 1.403 33.972 32.500 0.116 0.000 1.443 127 K HN 0.401 nan 8.250 nan 0.000 0.447 128 L N 1.775 123.143 121.223 0.242 0.000 2.457 128 L HA 0.361 4.726 4.340 0.042 0.000 0.266 128 L C -1.139 175.833 176.870 0.170 0.000 0.979 128 L CA -0.338 54.613 54.840 0.184 0.000 0.857 128 L CB 1.135 43.355 42.059 0.268 0.000 1.213 128 L HN 0.884 nan 8.230 nan 0.000 0.418 129 C N 3.269 122.638 119.300 0.115 0.000 2.703 129 C HA 0.175 4.660 4.460 0.042 0.000 0.411 129 C C 0.898 175.982 174.990 0.156 0.000 1.290 129 C CA -0.722 58.355 59.018 0.098 0.000 2.054 129 C CB -0.032 27.747 27.740 0.064 0.000 2.732 129 C HN 0.707 nan 8.230 nan 0.000 0.650 130 L N 5.640 126.905 121.223 0.070 0.000 2.640 130 L HA 0.109 4.474 4.340 0.042 0.000 0.280 130 L C 0.685 177.657 176.870 0.170 0.000 1.229 130 L CA 1.517 56.375 54.840 0.031 0.000 0.919 130 L CB -0.272 41.769 42.059 -0.031 0.000 1.168 130 L HN 0.889 nan 8.230 nan 0.000 0.496 131 H N 2.787 121.824 119.070 -0.055 0.000 2.981 131 H HA 0.465 5.045 4.556 0.041 0.000 0.327 131 H C -1.492 173.590 175.328 -0.410 0.000 1.342 131 H CA -1.140 54.844 56.048 -0.106 0.000 1.123 131 H CB 0.991 30.682 29.762 -0.118 0.000 1.851 131 H HN 0.585 nan 8.280 nan 0.000 0.531 132 Q N 0.507 120.130 119.800 -0.296 0.000 2.266 132 Q HA 0.271 4.636 4.340 0.042 0.000 0.261 132 Q C -1.181 174.923 176.000 0.173 0.000 0.985 132 Q CA -0.964 54.703 55.803 -0.226 0.000 0.873 132 Q CB 1.778 30.310 28.738 -0.344 0.000 1.306 132 Q HN 0.439 nan 8.270 nan 0.000 0.447 133 D N 2.107 122.712 120.400 0.342 0.000 2.393 133 D HA 0.092 4.757 4.640 0.042 0.000 0.232 133 D C 0.220 176.655 176.300 0.225 0.000 1.192 133 D CA 0.094 54.286 54.000 0.320 0.000 0.882 133 D CB 0.474 41.484 40.800 0.350 0.000 1.038 133 D HN 0.456 nan 8.370 nan 0.000 0.499 134 K N 0.332 120.871 120.400 0.231 0.000 2.553 134 K HA 0.153 4.498 4.320 0.042 0.000 0.205 134 K C -0.276 176.472 176.600 0.246 0.000 1.168 134 K CA -0.393 56.013 56.287 0.197 0.000 1.043 134 K CB 0.690 33.279 32.500 0.149 0.000 0.967 134 K HN -0.099 nan 8.250 nan 0.000 0.585 135 D N 2.034 122.651 120.400 0.361 0.000 2.336 135 D HA 0.013 4.678 4.640 0.042 0.000 0.229 135 D C -0.647 175.908 176.300 0.424 0.000 1.061 135 D CA 0.577 54.847 54.000 0.449 0.000 0.875 135 D CB 0.365 41.533 40.800 0.613 0.000 0.904 135 D HN 0.358 nan 8.370 nan 0.000 0.525 136 E N 0.794 121.148 120.200 0.256 0.000 2.166 136 E HA 0.189 4.564 4.350 0.042 0.000 0.275 136 E C -1.452 175.194 176.600 0.076 0.000 0.941 136 E CA -1.669 54.785 56.400 0.091 0.000 0.784 136 E CB 1.649 31.347 29.700 -0.004 0.000 1.115 136 E HN -0.112 nan 8.360 nan 0.000 0.399 137 P HA -0.085 nan 4.420 nan 0.000 0.220 137 P C -0.191 177.130 177.300 0.035 0.000 1.152 137 P CA 0.786 63.917 63.100 0.050 0.000 0.812 137 P CB 0.345 32.072 31.700 0.044 0.000 0.792 138 D N 0.285 120.697 120.400 0.020 0.000 2.479 138 D HA 0.106 4.772 4.640 0.042 0.000 0.218 138 D C 0.847 177.152 176.300 0.008 0.000 1.131 138 D CA -0.423 53.587 54.000 0.017 0.000 0.916 138 D CB 0.142 40.953 40.800 0.018 0.000 1.022 138 D HN -0.255 nan 8.370 nan 0.000 0.515 139 L N 3.402 124.632 121.223 0.012 0.000 2.551 139 L HA 0.101 4.467 4.340 0.042 0.000 0.228 139 L C 2.124 178.982 176.870 -0.020 0.000 1.153 139 L CA 0.779 55.619 54.840 -0.000 0.000 0.851 139 L CB -0.368 41.703 42.059 0.020 0.000 0.959 139 L HN 0.328 nan 8.230 nan 0.000 0.451 140 R N -0.416 120.080 120.500 -0.006 0.000 2.189 140 R HA 0.104 4.469 4.340 0.042 0.000 0.218 140 R C 0.964 177.241 176.300 -0.037 0.000 1.074 140 R CA 0.612 56.711 56.100 -0.001 0.000 0.991 140 R CB -0.201 30.114 30.300 0.024 0.000 0.883 140 R HN 0.283 nan 8.270 nan 0.000 0.457 141 A N 3.013 125.794 122.820 -0.064 0.000 2.366 141 A HA 0.317 4.662 4.320 0.042 0.000 0.272 141 A C -2.086 175.241 177.584 -0.428 0.000 1.135 141 A CA -1.605 50.349 52.037 -0.138 0.000 0.804 141 A CB 0.220 19.253 19.000 0.055 0.000 1.064 141 A HN -0.039 nan 8.150 nan 0.000 0.499 142 P HA 0.334 nan 4.420 nan 0.000 0.277 142 P C -0.655 175.965 177.300 -1.132 0.000 1.276 142 P CA -0.234 62.178 63.100 -1.147 0.000 0.788 142 P CB 0.663 31.316 31.700 -1.745 0.000 1.114 143 I N 0.154 120.047 120.570 -1.129 0.000 2.404 143 I HA 0.273 4.468 4.170 0.042 0.000 0.293 143 I C -0.035 175.516 176.117 -0.944 0.000 0.992 143 I CA -0.891 59.770 61.300 -1.065 0.000 1.149 143 I CB 1.452 38.474 38.000 -1.632 0.000 1.315 143 I HN 0.011 nan 8.210 nan 0.000 0.446 144 V N 4.855 124.469 119.914 -0.500 0.000 2.384 144 V HA 0.370 4.516 4.120 0.042 0.000 0.287 144 V C 0.167 176.207 176.094 -0.091 0.000 1.020 144 V CA -0.397 61.747 62.300 -0.261 0.000 0.850 144 V CB 1.707 33.486 31.823 -0.073 0.000 0.987 144 V HN 0.830 nan 8.190 nan 0.000 0.436 145 S N 4.488 120.106 115.700 -0.137 0.000 2.640 145 S HA 0.663 5.159 4.470 0.042 0.000 0.320 145 S C -0.817 173.749 174.600 -0.056 0.000 1.097 145 S CA -0.430 57.727 58.200 -0.073 0.000 1.092 145 S CB 1.173 64.355 63.200 -0.031 0.000 0.988 145 S HN 0.459 nan 8.310 nan 0.000 0.470 146 V N 4.719 124.620 119.914 -0.021 0.000 2.370 146 V HA 0.494 4.639 4.120 0.042 0.000 0.283 146 V C 0.194 176.256 176.094 -0.052 0.000 1.023 146 V CA -0.632 61.650 62.300 -0.029 0.000 0.857 146 V CB 1.617 33.446 31.823 0.011 0.000 0.985 146 V HN 0.851 nan 8.190 nan 0.000 0.443 147 S N 5.992 121.651 115.700 -0.069 0.000 2.508 147 S HA 0.795 5.291 4.470 0.042 0.000 0.284 147 S C -0.478 174.082 174.600 -0.068 0.000 1.192 147 S CA -0.441 57.720 58.200 -0.065 0.000 1.070 147 S CB 0.777 63.927 63.200 -0.083 0.000 1.004 147 S HN 0.516 nan 8.310 nan 0.000 0.493 148 L N 2.080 123.298 121.223 -0.008 0.000 2.431 148 L HA 0.742 5.107 4.340 0.042 0.000 0.266 148 L C 0.658 177.555 176.870 0.044 0.000 0.978 148 L CA -0.492 54.380 54.840 0.054 0.000 0.822 148 L CB 1.820 43.948 42.059 0.114 0.000 1.310 148 L HN 0.918 nan 8.230 nan 0.000 0.409 149 G N 1.898 110.677 108.800 -0.035 0.000 2.496 149 G HA2 -0.217 3.768 3.960 0.042 0.000 0.243 149 G HA3 -0.217 3.768 3.960 0.042 0.000 0.243 149 G C -0.383 174.277 174.900 -0.401 0.000 1.176 149 G CA -0.571 44.183 45.100 -0.577 0.000 0.940 149 G HN 0.506 nan 8.290 nan 0.000 0.573 150 L N 3.440 124.534 121.223 -0.214 0.000 2.506 150 L HA 0.276 4.641 4.340 0.042 0.000 0.281 150 L C -1.174 175.663 176.870 -0.054 0.000 1.228 150 L CA -1.029 53.767 54.840 -0.072 0.000 0.850 150 L CB 0.240 42.263 42.059 -0.061 0.000 1.110 150 L HN 0.489 nan 8.230 nan 0.000 0.496 151 P HA 0.277 nan 4.420 nan 0.000 0.274 151 P C -1.230 176.045 177.300 -0.041 0.000 1.231 151 P CA -0.358 62.739 63.100 -0.006 0.000 0.790 151 P CB 1.422 33.141 31.700 0.031 0.000 0.951 152 A N 2.589 125.378 122.820 -0.053 0.000 2.539 152 A HA 0.642 4.987 4.320 0.042 0.000 0.296 152 A C -0.590 176.993 177.584 -0.002 0.000 1.073 152 A CA -0.880 51.118 52.037 -0.066 0.000 0.700 152 A CB 0.980 19.870 19.000 -0.183 0.000 1.296 152 A HN 0.433 nan 8.150 nan 0.000 0.405 153 I N 1.827 122.408 120.570 0.018 0.000 2.322 153 I HA 0.223 4.418 4.170 0.042 0.000 0.292 153 I C -0.693 175.495 176.117 0.119 0.000 1.060 153 I CA -0.006 61.329 61.300 0.059 0.000 1.309 153 I CB 0.463 38.482 38.000 0.032 0.000 1.415 153 I HN 0.592 nan 8.210 nan 0.000 0.492 154 F N 6.855 126.793 119.950 -0.020 0.000 2.410 154 F HA 0.359 4.912 4.527 0.042 0.000 0.349 154 F C 0.029 175.843 175.800 0.024 0.000 1.117 154 F CA -0.410 57.590 58.000 0.000 0.000 1.104 154 F CB 0.801 39.793 39.000 -0.013 0.000 1.122 154 F HN 0.415 nan 8.300 nan 0.000 0.483 155 Q N 5.936 125.435 119.800 -0.501 0.000 2.257 155 Q HA 0.386 4.751 4.340 0.042 0.000 0.255 155 Q C -1.640 173.928 176.000 -0.719 0.000 0.920 155 Q CA -0.518 55.018 55.803 -0.444 0.000 0.927 155 Q CB 2.191 30.770 28.738 -0.264 0.000 1.229 155 Q HN 0.653 nan 8.270 nan 0.000 0.433 156 F N 1.344 120.941 119.950 -0.589 0.000 2.579 156 F HA 0.586 5.142 4.527 0.049 0.000 0.325 156 F C 0.014 175.666 175.800 -0.247 0.000 1.162 156 F CA -0.386 57.327 58.000 -0.480 0.000 0.946 156 F CB 1.212 39.989 39.000 -0.372 0.000 1.211 156 F HN 0.605 nan 8.300 nan 0.000 0.447 157 G N 2.419 110.870 108.800 -0.581 0.000 3.310 157 G HA2 0.652 4.637 3.960 0.042 0.000 0.176 157 G HA3 0.652 4.637 3.960 0.042 0.000 0.176 157 G C -0.173 174.290 174.900 -0.728 0.000 1.307 157 G CA -0.101 44.721 45.100 -0.463 0.000 0.935 157 G HN 0.947 nan 8.290 nan 0.000 0.628 158 G N -1.794 106.549 108.800 -0.761 0.000 3.243 158 G HA2 0.435 4.421 3.960 0.042 0.000 0.248 158 G HA3 0.435 4.421 3.960 0.042 0.000 0.248 158 G C 0.530 174.960 174.900 -0.782 0.000 1.267 158 G CA -0.535 43.764 45.100 -1.334 0.000 0.906 158 G HN 0.377 nan 8.290 nan 0.000 0.592 159 L N -0.471 120.442 121.223 -0.517 0.000 2.217 159 L HA 0.152 4.517 4.340 0.042 0.000 0.211 159 L C 1.058 178.020 176.870 0.152 0.000 1.107 159 L CA 1.019 55.860 54.840 0.002 0.000 0.783 159 L CB -0.151 41.962 42.059 0.091 0.000 0.919 159 L HN 0.223 nan 8.230 nan 0.000 0.442 160 K N -0.820 119.582 120.400 0.003 0.000 2.156 160 K HA 0.203 4.548 4.320 0.042 0.000 0.254 160 K C 0.734 177.118 176.600 -0.361 0.000 0.950 160 K CA -0.743 55.514 56.287 -0.050 0.000 0.849 160 K CB 1.887 34.330 32.500 -0.095 0.000 1.100 160 K HN -0.191 nan 8.250 nan 0.000 0.434 161 R N 1.406 121.482 120.500 -0.706 0.000 2.096 161 R HA -0.126 4.239 4.340 0.042 0.000 0.235 161 R C 0.453 176.432 176.300 -0.535 0.000 1.127 161 R CA 1.733 57.187 56.100 -1.076 0.000 0.968 161 R CB -0.010 29.784 30.300 -0.844 0.000 0.861 161 R HN 0.544 nan 8.270 nan 0.000 0.440 162 N N 0.870 119.368 118.700 -0.337 0.000 2.398 162 N HA -0.014 4.751 4.740 0.042 0.000 0.188 162 N C -0.687 174.701 175.510 -0.203 0.000 1.122 162 N CA 0.225 53.137 53.050 -0.229 0.000 0.866 162 N CB -0.021 38.369 38.487 -0.162 0.000 0.970 162 N HN 0.105 nan 8.380 nan 0.000 0.462 163 D N 1.897 122.156 120.400 -0.235 0.000 2.488 163 D HA 0.024 4.690 4.640 0.042 0.000 0.238 163 D C -2.056 174.122 176.300 -0.205 0.000 1.138 163 D CA -0.848 53.021 54.000 -0.218 0.000 0.873 163 D CB 0.312 40.945 40.800 -0.280 0.000 1.183 163 D HN 0.165 nan 8.370 nan 0.000 0.458 164 P HA -0.023 nan 4.420 nan 0.000 0.264 164 P C -0.258 176.957 177.300 -0.141 0.000 1.183 164 P CA 0.221 63.244 63.100 -0.128 0.000 0.763 164 P CB 0.518 32.163 31.700 -0.093 0.000 0.807 165 L N 3.365 124.514 121.223 -0.123 0.000 2.307 165 L HA 0.328 4.693 4.340 0.042 0.000 0.282 165 L C 1.068 177.895 176.870 -0.070 0.000 1.051 165 L CA -0.656 54.110 54.840 -0.123 0.000 0.804 165 L CB 0.852 42.832 42.059 -0.131 0.000 1.197 165 L HN 0.238 nan 8.230 nan 0.000 0.431 166 K N 3.426 123.803 120.400 -0.039 0.000 2.205 166 K HA 0.453 4.798 4.320 0.042 0.000 0.279 166 K C -0.612 175.978 176.600 -0.016 0.000 1.027 166 K CA -0.580 55.709 56.287 0.004 0.000 0.932 166 K CB 1.253 33.795 32.500 0.070 0.000 1.032 166 K HN 0.465 nan 8.250 nan 0.000 0.466 167 R N 2.940 123.438 120.500 -0.004 0.000 2.343 167 R HA 0.378 4.744 4.340 0.042 0.000 0.320 167 R C -1.178 175.146 176.300 0.039 0.000 0.956 167 R CA -0.817 55.283 56.100 0.001 0.000 0.836 167 R CB 0.722 31.017 30.300 -0.008 0.000 1.151 167 R HN 0.249 nan 8.270 nan 0.000 0.450 168 L N 3.840 125.113 121.223 0.084 0.000 2.381 168 L HA 0.359 4.724 4.340 0.042 0.000 0.274 168 L C -0.695 176.240 176.870 0.108 0.000 0.988 168 L CA -0.667 54.234 54.840 0.102 0.000 0.824 168 L CB 1.556 43.700 42.059 0.140 0.000 1.263 168 L HN 0.411 nan 8.230 nan 0.000 0.410 169 L N 4.383 125.645 121.223 0.064 0.000 2.462 169 L HA 0.289 4.654 4.340 0.042 0.000 0.272 169 L C -0.727 176.167 176.870 0.040 0.000 1.166 169 L CA 0.613 55.482 54.840 0.049 0.000 0.880 169 L CB 0.107 42.188 42.059 0.035 0.000 1.142 169 L HN 0.457 nan 8.230 nan 0.000 0.473 170 L N 5.961 127.198 121.223 0.023 0.000 2.287 170 L HA 0.485 4.850 4.340 0.042 0.000 0.287 170 L C -0.003 176.865 176.870 -0.003 0.000 1.022 170 L CA -0.468 54.363 54.840 -0.015 0.000 0.814 170 L CB 1.243 43.255 42.059 -0.078 0.000 1.217 170 L HN 0.659 nan 8.230 nan 0.000 0.420 171 E N 1.061 121.276 120.200 0.024 0.000 2.243 171 E HA 0.234 4.610 4.350 0.042 0.000 0.260 171 E C -0.456 176.206 176.600 0.104 0.000 0.985 171 E CA -0.926 55.519 56.400 0.076 0.000 0.858 171 E CB 1.518 31.280 29.700 0.104 0.000 1.210 171 E HN 0.458 nan 8.360 nan 0.000 0.411 172 H N 0.441 119.547 119.070 0.059 0.000 3.216 172 H HA -0.112 4.470 4.556 0.042 0.000 0.283 172 H C 0.825 176.253 175.328 0.166 0.000 0.921 172 H CA 1.901 57.981 56.048 0.053 0.000 1.419 172 H CB -0.023 29.795 29.762 0.093 0.000 1.460 172 H HN 0.843 nan 8.280 nan 0.000 0.553 173 G N 4.561 113.189 108.800 -0.288 0.000 2.213 173 G HA2 -0.248 3.737 3.960 0.042 0.000 0.236 173 G HA3 -0.248 3.737 3.960 0.042 0.000 0.236 173 G C -0.025 174.881 174.900 0.009 0.000 0.991 173 G CA 0.145 45.158 45.100 -0.145 0.000 0.629 173 G HN 0.652 nan 8.290 nan 0.000 0.517 174 D N 0.517 120.922 120.400 0.009 0.000 2.455 174 D HA 0.455 5.120 4.640 0.042 0.000 0.241 174 D C 0.389 176.675 176.300 -0.024 0.000 1.138 174 D CA 0.409 54.414 54.000 0.008 0.000 0.877 174 D CB 1.709 42.498 40.800 -0.019 0.000 1.187 174 D HN 0.253 nan 8.370 nan 0.000 0.451 175 V N 2.709 122.609 119.914 -0.023 0.000 2.540 175 V HA 0.355 4.501 4.120 0.042 0.000 0.302 175 V C -0.002 176.018 176.094 -0.124 0.000 1.035 175 V CA -0.826 61.425 62.300 -0.081 0.000 0.873 175 V CB 2.101 33.857 31.823 -0.112 0.000 0.992 175 V HN 0.231 nan 8.190 nan 0.000 0.428 176 V N 5.217 125.049 119.914 -0.137 0.000 2.459 176 V HA 0.618 4.763 4.120 0.042 0.000 0.295 176 V C -0.388 175.671 176.094 -0.059 0.000 1.029 176 V CA -0.600 61.635 62.300 -0.109 0.000 0.874 176 V CB 1.979 33.688 31.823 -0.190 0.000 0.985 176 V HN 0.605 nan 8.190 nan 0.000 0.438 177 V N 4.418 124.303 119.914 -0.049 0.000 2.531 177 V HA 0.628 4.773 4.120 0.042 0.000 0.301 177 V C -0.873 175.239 176.094 0.031 0.000 1.034 177 V CA -0.601 61.609 62.300 -0.148 0.000 0.865 177 V CB 1.631 33.339 31.823 -0.192 0.000 0.995 177 V HN 1.052 nan 8.190 nan 0.000 0.424 178 W N 3.110 124.241 121.300 -0.281 0.000 2.950 178 W HA 0.982 5.663 4.660 0.036 0.000 0.340 178 W C -0.076 176.244 176.519 -0.331 0.000 1.139 178 W CA -0.459 56.766 57.345 -0.200 0.000 1.188 178 W CB 1.818 31.272 29.460 -0.010 0.000 1.426 178 W HN 0.923 nan 8.180 nan 0.000 0.531 179 G N 0.045 108.811 108.800 -0.058 0.000 2.430 179 G HA2 0.554 4.539 3.960 0.042 0.000 0.300 179 G HA3 0.554 4.539 3.960 0.042 0.000 0.300 179 G C 0.220 175.140 174.900 0.032 0.000 1.330 179 G CA 0.048 45.033 45.100 -0.191 0.000 0.813 179 G HN 1.920 nan 8.290 nan 0.000 0.487 180 G N -0.023 108.802 108.800 0.041 0.000 2.629 180 G HA2 -0.345 3.640 3.960 0.042 0.000 0.313 180 G HA3 -0.345 3.640 3.960 0.042 0.000 0.313 180 G C 1.137 176.022 174.900 -0.025 0.000 1.217 180 G CA 1.328 46.456 45.100 0.047 0.000 0.994 180 G HN 1.025 nan 8.290 nan 0.000 0.549 181 E N 0.870 121.044 120.200 -0.044 0.000 2.160 181 E HA -0.062 4.313 4.350 0.042 0.000 0.195 181 E C 2.687 179.058 176.600 -0.382 0.000 0.991 181 E CA 1.627 57.968 56.400 -0.098 0.000 0.810 181 E CB -0.194 29.485 29.700 -0.036 0.000 0.742 181 E HN 0.590 nan 8.360 nan 0.000 0.466 182 S N 0.120 115.504 115.700 -0.527 0.000 2.557 182 S HA 0.136 4.631 4.470 0.042 0.000 0.223 182 S C 1.475 175.823 174.600 -0.421 0.000 0.969 182 S CA -0.311 57.164 58.200 -1.208 0.000 0.927 182 S CB 0.460 63.280 63.200 -0.633 0.000 0.806 182 S HN -0.018 nan 8.310 nan 0.000 0.489 183 R N 2.073 122.502 120.500 -0.120 0.000 2.103 183 R HA 0.115 4.480 4.340 0.042 0.000 0.242 183 R C 1.384 177.802 176.300 0.196 0.000 1.142 183 R CA 1.638 57.789 56.100 0.085 0.000 0.960 183 R CB -0.933 29.356 30.300 -0.018 0.000 0.858 183 R HN 0.552 nan 8.270 nan 0.000 0.439 184 L N 0.137 121.437 121.223 0.128 0.000 2.700 184 L HA 0.283 4.649 4.340 0.042 0.000 0.234 184 L C -0.053 176.941 176.870 0.206 0.000 1.156 184 L CA -0.632 54.305 54.840 0.161 0.000 0.946 184 L CB -0.090 42.038 42.059 0.115 0.000 1.216 184 L HN 0.037 nan 8.230 nan 0.000 0.493 185 F N -0.415 119.488 119.950 -0.077 0.000 2.563 185 F HA 0.016 4.561 4.527 0.030 0.000 0.363 185 F C 0.666 176.269 175.800 -0.328 0.000 1.123 185 F CA -0.831 56.994 58.000 -0.292 0.000 1.307 185 F CB 0.342 38.964 39.000 -0.631 0.000 1.115 185 F HN -0.080 nan 8.300 nan 0.000 0.592 186 Y N 2.891 123.057 120.300 -0.224 0.000 2.497 186 Y HA 0.092 4.661 4.550 0.031 0.000 0.334 186 Y C 0.727 176.364 175.900 -0.438 0.000 1.199 186 Y CA 0.220 58.136 58.100 -0.307 0.000 1.425 186 Y CB 0.262 38.544 38.460 -0.297 0.000 1.291 186 Y HN 0.405 nan 8.280 nan 0.000 0.562 187 H N -0.087 118.750 119.070 -0.388 0.000 3.003 187 H HA 0.783 5.362 4.556 0.040 0.000 0.327 187 H C -0.867 174.234 175.328 -0.378 0.000 1.353 187 H CA -0.998 54.742 56.048 -0.513 0.000 1.142 187 H CB 1.434 30.876 29.762 -0.534 0.000 1.864 187 H HN 0.808 nan 8.280 nan 0.000 0.529 188 G N 0.248 108.897 108.800 -0.251 0.000 2.488 188 G HA2 0.433 4.418 3.960 0.042 0.000 0.301 188 G HA3 0.433 4.418 3.960 0.042 0.000 0.301 188 G C -1.953 173.015 174.900 0.113 0.000 1.339 188 G CA -0.740 44.362 45.100 0.003 0.000 0.803 188 G HN 0.449 nan 8.290 nan 0.000 0.482 189 I N 0.963 121.648 120.570 0.191 0.000 2.466 189 I HA 0.333 4.529 4.170 0.042 0.000 0.289 189 I C 0.051 176.236 176.117 0.113 0.000 1.026 189 I CA -0.518 60.884 61.300 0.171 0.000 1.078 189 I CB 1.573 39.675 38.000 0.170 0.000 1.249 189 I HN 0.558 nan 8.210 nan 0.000 0.429 190 Q N 6.000 125.837 119.800 0.060 0.000 2.354 190 Q HA 0.294 4.660 4.340 0.042 0.000 0.244 190 Q C -2.193 173.839 176.000 0.053 0.000 0.969 190 Q CA -1.583 54.246 55.803 0.044 0.000 0.885 190 Q CB 0.332 29.082 28.738 0.020 0.000 1.241 190 Q HN 0.281 nan 8.270 nan 0.000 0.461 191 P HA -0.139 nan 4.420 nan 0.000 0.259 191 P C -0.800 176.529 177.300 0.048 0.000 1.163 191 P CA 0.224 63.362 63.100 0.063 0.000 0.760 191 P CB 0.204 31.928 31.700 0.041 0.000 0.762 192 L N 4.242 125.504 121.223 0.065 0.000 2.462 192 L HA 0.068 4.434 4.340 0.042 0.000 0.272 192 L C 0.757 177.642 176.870 0.025 0.000 1.166 192 L CA 0.387 55.245 54.840 0.030 0.000 0.880 192 L CB -0.091 41.998 42.059 0.050 0.000 1.142 192 L HN 0.218 nan 8.230 nan 0.000 0.473 193 K N 4.062 124.470 120.400 0.013 0.000 2.270 193 K HA 0.503 4.849 4.320 0.042 0.000 0.276 193 K C -0.248 176.364 176.600 0.020 0.000 1.023 193 K CA -0.273 56.025 56.287 0.018 0.000 0.955 193 K CB 0.827 33.338 32.500 0.018 0.000 0.975 193 K HN 0.814 nan 8.250 nan 0.000 0.471 194 A N 2.432 125.268 122.820 0.025 0.000 2.445 194 A HA 0.534 4.879 4.320 0.042 0.000 0.242 194 A C 0.370 177.981 177.584 0.045 0.000 1.075 194 A CA 0.611 52.667 52.037 0.032 0.000 0.777 194 A CB 0.338 19.357 19.000 0.032 0.000 1.013 194 A HN 0.889 nan 8.150 nan 0.000 0.493 195 G N -0.717 108.120 108.800 0.062 0.000 2.340 195 G HA2 0.472 4.457 3.960 0.042 0.000 0.299 195 G HA3 0.472 4.457 3.960 0.042 0.000 0.299 195 G C -1.574 173.423 174.900 0.161 0.000 1.291 195 G CA -0.524 44.636 45.100 0.102 0.000 0.841 195 G HN 1.127 nan 8.290 nan 0.000 0.500 196 F N 1.029 120.994 119.950 0.025 0.000 2.495 196 F HA 0.769 5.322 4.527 0.043 0.000 0.327 196 F C -0.515 175.319 175.800 0.056 0.000 1.103 196 F CA -0.729 57.287 58.000 0.027 0.000 0.949 196 F CB 2.006 41.008 39.000 0.002 0.000 1.142 196 F HN 0.572 nan 8.300 nan 0.000 0.457 197 H N 7.182 125.718 119.070 -0.889 0.000 2.667 197 H HA 0.333 4.915 4.556 0.043 0.000 0.353 197 H C -2.242 172.416 175.328 -1.115 0.000 1.072 197 H CA -2.034 53.570 56.048 -0.740 0.000 1.214 197 H CB 2.962 32.483 29.762 -0.402 0.000 1.600 197 H HN 0.373 nan 8.280 nan 0.000 0.527 198 P HA -0.079 nan 4.420 nan 0.000 0.222 198 P C 1.214 178.394 177.300 -0.200 0.000 1.147 198 P CA 0.776 63.619 63.100 -0.429 0.000 0.790 198 P CB 0.733 32.318 31.700 -0.190 0.000 0.780 199 L N -0.913 120.283 121.223 -0.046 0.000 2.408 199 L HA 0.085 4.450 4.340 0.042 0.000 0.215 199 L C 2.154 179.058 176.870 0.057 0.000 1.081 199 L CA 1.586 56.451 54.840 0.043 0.000 0.840 199 L CB -0.658 41.436 42.059 0.058 0.000 1.002 199 L HN 0.074 nan 8.230 nan 0.000 0.468 200 T N -4.506 110.060 114.554 0.021 0.000 3.010 200 T HA 0.214 4.590 4.350 0.042 0.000 0.257 200 T C 1.348 175.996 174.700 -0.086 0.000 1.020 200 T CA -0.192 61.908 62.100 -0.000 0.000 0.938 200 T CB 0.802 69.619 68.868 -0.085 0.000 1.049 200 T HN -0.016 nan 8.240 nan 0.000 0.522 201 I N 2.148 122.594 120.570 -0.206 0.000 4.773 201 I HA -0.317 3.878 4.170 0.042 0.000 0.042 201 I C 0.594 176.602 176.117 -0.182 0.000 0.630 201 I CA 2.502 63.660 61.300 -0.237 0.000 0.606 201 I CB -2.023 35.977 38.000 0.001 0.000 0.584 201 I HN 0.672 nan 8.210 nan 0.000 0.154 202 D N 0.714 121.059 120.400 -0.092 0.000 2.602 202 D HA 0.348 5.013 4.640 0.042 0.000 0.265 202 D C 0.199 176.441 176.300 -0.097 0.000 1.454 202 D CA 0.364 54.336 54.000 -0.046 0.000 0.795 202 D CB -0.346 40.462 40.800 0.013 0.000 1.140 202 D HN 0.703 nan 8.370 nan 0.000 0.486 203 C N -0.956 118.235 119.300 -0.181 0.000 3.213 203 C HA 0.860 5.345 4.460 0.042 0.000 0.319 203 C C -0.476 174.332 174.990 -0.304 0.000 1.386 203 C CA -1.176 57.685 59.018 -0.261 0.000 1.494 203 C CB 1.943 29.430 27.740 -0.422 0.000 1.905 203 C HN 0.262 nan 8.230 nan 0.000 0.456 204 R N 0.378 120.718 120.500 -0.266 0.000 2.514 204 R HA 0.651 5.017 4.340 0.042 0.000 0.301 204 R C -1.829 174.337 176.300 -0.224 0.000 0.962 204 R CA -0.328 55.645 56.100 -0.212 0.000 0.882 204 R CB 1.085 31.292 30.300 -0.155 0.000 1.143 204 R HN 0.858 nan 8.270 nan 0.000 0.452 205 Y N 1.779 122.099 120.300 0.034 0.000 2.446 205 Y HA 0.356 4.931 4.550 0.042 0.000 0.338 205 Y C 0.320 176.261 175.900 0.068 0.000 1.055 205 Y CA -0.741 57.407 58.100 0.079 0.000 1.101 205 Y CB 1.977 40.471 38.460 0.057 0.000 1.221 205 Y HN 0.535 nan 8.280 nan 0.000 0.460 206 N N 2.932 121.810 118.700 0.297 0.000 2.249 206 N HA 0.414 5.179 4.740 0.042 0.000 0.296 206 N C -2.126 173.416 175.510 0.052 0.000 1.051 206 N CA -0.428 52.710 53.050 0.146 0.000 0.815 206 N CB 1.418 40.018 38.487 0.188 0.000 1.487 206 N HN 0.686 nan 8.380 nan 0.000 0.475 207 L N 2.390 123.562 121.223 -0.086 0.000 2.287 207 L HA 0.407 4.773 4.340 0.042 0.000 0.287 207 L C -0.136 176.549 176.870 -0.308 0.000 1.022 207 L CA -0.538 54.122 54.840 -0.300 0.000 0.814 207 L CB 1.758 43.515 42.059 -0.503 0.000 1.217 207 L HN 0.428 nan 8.230 nan 0.000 0.420 208 T N 3.131 117.475 114.554 -0.350 0.000 2.788 208 T HA 0.511 4.886 4.350 0.042 0.000 0.296 208 T C -0.456 174.047 174.700 -0.329 0.000 1.009 208 T CA -0.277 61.679 62.100 -0.240 0.000 0.949 208 T CB 0.314 69.120 68.868 -0.103 0.000 0.946 208 T HN 0.085 nan 8.240 nan 0.000 0.453 209 F N 3.054 122.966 119.950 -0.063 0.000 2.408 209 F HA 0.636 5.188 4.527 0.041 0.000 0.344 209 F C 1.108 176.964 175.800 0.093 0.000 1.112 209 F CA -0.808 57.199 58.000 0.013 0.000 1.096 209 F CB 1.149 40.173 39.000 0.041 0.000 1.129 209 F HN 0.221 nan 8.300 nan 0.000 0.486 210 R N 1.145 121.805 120.500 0.266 0.000 2.774 210 R HA 0.296 4.661 4.340 0.042 0.000 0.272 210 R C -1.338 175.052 176.300 0.150 0.000 1.000 210 R CA -1.168 55.063 56.100 0.218 0.000 0.906 210 R CB 2.272 32.577 30.300 0.008 0.000 1.227 210 R HN 0.555 nan 8.270 nan 0.000 0.468 211 Q N 1.148 121.061 119.800 0.188 0.000 2.390 211 Q HA 0.357 4.722 4.340 0.042 0.000 0.249 211 Q C -0.420 175.531 176.000 -0.082 0.000 0.996 211 Q CA -0.067 55.760 55.803 0.042 0.000 0.899 211 Q CB 1.508 30.313 28.738 0.111 0.000 1.216 211 Q HN 0.847 nan 8.270 nan 0.000 0.465 212 A N 3.326 126.028 122.820 -0.196 0.000 2.197 212 A HA 0.349 4.695 4.320 0.042 0.000 0.210 212 A C 0.745 178.216 177.584 -0.188 0.000 1.180 212 A CA 0.660 52.460 52.037 -0.394 0.000 0.846 212 A CB 0.464 18.901 19.000 -0.939 0.000 0.884 212 A HN 0.747 nan 8.150 nan 0.000 0.487 213 G N -0.648 108.099 108.800 -0.088 0.000 2.940 213 G HA2 0.546 4.531 3.960 0.042 0.000 0.164 213 G HA3 0.546 4.531 3.960 0.042 0.000 0.164 213 G C -0.394 174.495 174.900 -0.018 0.000 1.326 213 G CA -0.376 44.705 45.100 -0.032 0.000 1.020 213 G HN 0.074 nan 8.290 nan 0.000 0.586 214 K N 0.000 120.393 120.400 -0.012 0.000 2.780 214 K HA 0.000 4.345 4.320 0.042 0.000 0.191 214 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 214 K CB 0.000 32.500 32.500 0.000 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543