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 3p2l_1_F DATA FIRST_RESID 7 DATA SEQUENCE VPTVIXXXXX XXXXFDIYSR LLKERIVFLN GEVNDHSANL VIAQLLFLES DATA SEQUENCE EDPDKDIYFY INSPGGXVTA GXGVYDTXQF IKPDVSTICI GLAASXGSLL DATA SEQUENCE LAGGAKGKRY SLPSSQIXIH QPLGGFRGQA SDIEIHAKNI LRIKDRLNKV DATA SEQUENCE LAHHTGQDLE TIVKDTDRDN FXXADEAKAY GLIDHVIESR EA 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.092 176.094 -0.003 0.000 1.182 7 V CA 0.000 62.310 62.300 0.017 0.000 1.235 7 V CB 0.000 31.864 31.823 0.068 0.000 1.184 8 P HA 0.522 nan 4.420 nan 0.000 0.275 8 P C 0.114 177.416 177.300 0.003 0.000 1.228 8 P CA 0.334 63.420 63.100 -0.024 0.000 0.786 8 P CB 0.675 32.345 31.700 -0.049 0.000 0.927 9 T N 1.325 115.897 114.554 0.031 0.000 2.780 9 T HA 0.435 4.785 4.350 -0.000 0.000 0.294 9 T C 0.104 174.852 174.700 0.079 0.000 0.949 9 T CA -0.534 61.611 62.100 0.075 0.000 1.074 9 T CB 0.462 69.366 68.868 0.060 0.000 0.910 9 T HN 0.352 nan 8.240 nan 0.000 0.501 10 V N 2.112 122.115 119.914 0.149 0.000 2.769 10 V HA 0.658 4.777 4.120 -0.000 0.000 0.312 10 V C 0.296 176.491 176.094 0.168 0.000 1.061 10 V CA -1.294 61.085 62.300 0.133 0.000 0.931 10 V CB 1.028 32.916 31.823 0.107 0.000 1.010 10 V HN 0.843 nan 8.190 nan 0.000 0.433 22 D N 1.109 121.636 120.400 0.211 0.000 2.371 22 D HA 0.149 4.789 4.640 -0.000 0.000 0.242 22 D C 1.161 177.412 176.300 -0.082 0.000 1.218 22 D CA -0.242 53.794 54.000 0.059 0.000 0.945 22 D CB 0.939 41.780 40.800 0.068 0.000 1.137 22 D HN 0.735 nan 8.370 nan 0.000 0.464 23 I N -0.043 120.440 120.570 -0.145 0.000 2.286 23 I HA -0.296 3.873 4.170 -0.000 0.000 0.248 23 I C 1.621 177.562 176.117 -0.292 0.000 1.115 23 I CA 1.102 62.253 61.300 -0.248 0.000 1.392 23 I CB -0.119 37.684 38.000 -0.330 0.000 1.065 23 I HN 0.309 nan 8.210 nan 0.000 0.418 24 Y N 0.522 120.763 120.300 -0.097 0.000 2.165 24 Y HA -0.237 4.313 4.550 -0.001 0.000 0.286 24 Y C 2.864 178.705 175.900 -0.099 0.000 1.155 24 Y CA 1.615 59.687 58.100 -0.046 0.000 1.164 24 Y CB -1.082 37.359 38.460 -0.031 0.000 0.978 24 Y HN 0.159 nan 8.280 nan 0.000 0.513 25 S N -0.456 115.179 115.700 -0.108 0.000 2.368 25 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 25 S C 2.078 176.277 174.600 -0.669 0.000 1.029 25 S CA 1.192 59.166 58.200 -0.375 0.000 0.988 25 S CB -0.251 62.650 63.200 -0.498 0.000 0.838 25 S HN 0.240 nan 8.310 nan 0.000 0.462 26 R N 1.904 121.941 120.500 -0.772 0.000 2.083 26 R HA 0.044 4.383 4.340 -0.000 0.000 0.237 26 R C 1.906 178.115 176.300 -0.151 0.000 1.137 26 R CA 1.546 57.350 56.100 -0.493 0.000 0.951 26 R CB -1.122 29.044 30.300 -0.223 0.000 0.851 26 R HN 0.427 nan 8.270 nan 0.000 0.434 27 L N 0.142 121.334 121.223 -0.051 0.000 2.291 27 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 27 L C 2.110 179.044 176.870 0.107 0.000 1.120 27 L CA 0.328 55.214 54.840 0.076 0.000 0.799 27 L CB -0.377 41.805 42.059 0.204 0.000 0.925 27 L HN 0.195 nan 8.230 nan 0.000 0.446 28 L N 0.171 121.440 121.223 0.078 0.000 2.141 28 L HA -0.171 4.168 4.340 -0.000 0.000 0.209 28 L C 2.434 179.384 176.870 0.134 0.000 1.094 28 L CA 1.625 56.535 54.840 0.116 0.000 0.763 28 L CB -0.466 41.648 42.059 0.091 0.000 0.908 28 L HN 0.087 nan 8.230 nan 0.000 0.437 29 K N -0.363 120.084 120.400 0.079 0.000 2.280 29 K HA -0.149 4.171 4.320 -0.000 0.000 0.202 29 K C 1.158 177.828 176.600 0.117 0.000 1.047 29 K CA 1.393 57.755 56.287 0.126 0.000 0.942 29 K CB 0.071 32.649 32.500 0.129 0.000 0.739 29 K HN 0.479 nan 8.250 nan 0.000 0.457 30 E N 0.051 120.315 120.200 0.107 0.000 2.451 30 E HA 0.088 4.438 4.350 -0.000 0.000 0.194 30 E C -0.655 176.041 176.600 0.159 0.000 1.027 30 E CA -0.133 56.336 56.400 0.116 0.000 0.914 30 E CB 0.404 30.161 29.700 0.094 0.000 1.054 30 E HN 0.178 nan 8.360 nan 0.000 0.461 31 R N 0.134 120.722 120.500 0.147 0.000 3.656 31 R HA -0.167 4.173 4.340 -0.000 0.000 0.297 31 R C -0.489 175.925 176.300 0.190 0.000 1.166 31 R CA 0.481 56.664 56.100 0.138 0.000 0.799 31 R CB -2.290 28.067 30.300 0.096 0.000 1.285 31 R HN 0.199 nan 8.270 nan 0.000 0.477 32 I N 0.918 121.598 120.570 0.185 0.000 2.354 32 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 32 I C 0.338 176.506 176.117 0.084 0.000 0.989 32 I CA -0.959 60.438 61.300 0.162 0.000 1.188 32 I CB 1.858 39.935 38.000 0.129 0.000 1.342 32 I HN -0.212 nan 8.210 nan 0.000 0.457 33 V N 6.502 126.440 119.914 0.041 0.000 2.656 33 V HA 0.471 4.591 4.120 -0.000 0.000 0.307 33 V C -0.743 175.415 176.094 0.107 0.000 1.051 33 V CA -0.699 61.656 62.300 0.092 0.000 0.893 33 V CB 1.985 33.821 31.823 0.021 0.000 0.999 33 V HN 0.369 nan 8.190 nan 0.000 0.426 34 F N 4.097 124.243 119.950 0.326 0.000 2.458 34 F HA 0.663 5.190 4.527 -0.000 0.000 0.336 34 F C -0.268 175.717 175.800 0.309 0.000 1.114 34 F CA -0.719 57.472 58.000 0.319 0.000 0.987 34 F CB 1.847 40.944 39.000 0.163 0.000 1.130 34 F HN 0.316 nan 8.300 nan 0.000 0.458 35 L N 4.254 125.781 121.223 0.507 0.000 2.280 35 L HA 0.534 4.874 4.340 -0.000 0.000 0.287 35 L C -1.102 175.890 176.870 0.204 0.000 1.023 35 L CA -0.321 54.717 54.840 0.330 0.000 0.819 35 L CB 0.766 43.007 42.059 0.302 0.000 1.212 35 L HN 0.649 nan 8.230 nan 0.000 0.420 36 N N 3.858 122.648 118.700 0.150 0.000 2.430 36 N HA 0.782 5.522 4.740 -0.000 0.000 0.290 36 N C -0.271 175.279 175.510 0.066 0.000 1.063 36 N CA 0.603 53.714 53.050 0.102 0.000 0.883 36 N CB 1.648 40.178 38.487 0.071 0.000 1.465 36 N HN 1.051 nan 8.380 nan 0.000 0.493 37 G N 2.039 110.876 108.800 0.061 0.000 2.627 37 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.214 37 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.214 37 G C -0.807 174.128 174.900 0.059 0.000 1.331 37 G CA -0.221 44.910 45.100 0.053 0.000 0.891 37 G HN 0.880 nan 8.290 nan 0.000 0.539 38 E N -1.019 119.215 120.200 0.056 0.000 2.390 38 E HA 0.443 4.793 4.350 -0.000 0.000 0.261 38 E C 0.062 176.704 176.600 0.069 0.000 1.076 38 E CA -0.659 55.776 56.400 0.058 0.000 0.905 38 E CB 1.233 30.966 29.700 0.054 0.000 0.984 38 E HN 0.605 nan 8.360 nan 0.000 0.427 39 V N 3.885 123.840 119.914 0.069 0.000 2.405 39 V HA 0.112 4.231 4.120 -0.000 0.000 0.264 39 V C -0.146 175.990 176.094 0.070 0.000 1.048 39 V CA -0.111 62.234 62.300 0.075 0.000 0.966 39 V CB -0.723 31.145 31.823 0.075 0.000 1.015 39 V HN 0.817 nan 8.190 nan 0.000 0.477 40 N N 2.563 121.309 118.700 0.077 0.000 3.038 40 N HA 0.395 5.135 4.740 -0.000 0.000 0.307 40 N C 0.375 175.931 175.510 0.076 0.000 1.441 40 N CA -0.876 52.219 53.050 0.075 0.000 0.772 40 N CB 0.673 39.208 38.487 0.080 0.000 1.651 40 N HN 0.118 nan 8.380 nan 0.000 0.593 41 D N -1.009 119.437 120.400 0.076 0.000 2.092 41 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 41 D C 1.450 177.795 176.300 0.075 0.000 0.994 41 D CA 1.794 55.833 54.000 0.066 0.000 0.828 41 D CB -0.591 40.246 40.800 0.062 0.000 0.963 41 D HN 0.777 nan 8.370 nan 0.000 0.450 42 H N 0.389 119.469 119.070 0.018 0.000 2.319 42 H HA -0.117 4.439 4.556 0.000 0.000 0.299 42 H C 2.077 177.415 175.328 0.015 0.000 1.092 42 H CA 2.854 58.909 56.048 0.013 0.000 1.302 42 H CB -0.121 29.647 29.762 0.010 0.000 1.373 42 H HN 0.087 nan 8.280 nan 0.000 0.497 43 S N -0.308 115.415 115.700 0.039 0.000 2.387 43 S HA -0.029 4.441 4.470 -0.000 0.000 0.226 43 S C 2.397 176.982 174.600 -0.026 0.000 1.026 43 S CA 0.722 58.919 58.200 -0.006 0.000 0.972 43 S CB -0.611 62.647 63.200 0.097 0.000 0.814 43 S HN 0.575 nan 8.310 nan 0.000 0.477 44 A N 2.438 125.262 122.820 0.006 0.000 1.855 44 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 44 A C 2.149 179.714 177.584 -0.032 0.000 1.191 44 A CA 1.819 53.866 52.037 0.015 0.000 0.613 44 A CB -1.420 17.601 19.000 0.035 0.000 0.829 44 A HN 0.611 nan 8.150 nan 0.000 0.442 45 N N -0.105 118.559 118.700 -0.061 0.000 2.104 45 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 45 N C 1.602 177.047 175.510 -0.108 0.000 1.024 45 N CA 1.477 54.481 53.050 -0.077 0.000 0.853 45 N CB -0.377 38.066 38.487 -0.074 0.000 1.008 45 N HN 0.465 nan 8.380 nan 0.000 0.424 46 L N -0.395 120.720 121.223 -0.180 0.000 2.013 46 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 46 L C 2.102 178.914 176.870 -0.097 0.000 1.073 46 L CA 1.149 55.889 54.840 -0.165 0.000 0.753 46 L CB -0.509 41.415 42.059 -0.225 0.000 0.890 46 L HN 0.116 nan 8.230 nan 0.000 0.432 47 V N 0.019 119.883 119.914 -0.083 0.000 2.287 47 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 47 V C 2.264 178.280 176.094 -0.130 0.000 1.053 47 V CA 2.010 64.243 62.300 -0.113 0.000 1.027 47 V CB -0.363 31.394 31.823 -0.111 0.000 0.646 47 V HN 0.337 nan 8.190 nan 0.000 0.447 48 I N 0.343 120.860 120.570 -0.089 0.000 2.179 48 I HA -0.245 3.924 4.170 -0.000 0.000 0.242 48 I C 2.699 178.793 176.117 -0.039 0.000 1.088 48 I CA 1.495 62.755 61.300 -0.067 0.000 1.357 48 I CB -0.619 37.355 38.000 -0.043 0.000 1.051 48 I HN 0.296 nan 8.210 nan 0.000 0.409 49 A N 0.254 123.053 122.820 -0.034 0.000 1.883 49 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 49 A C 2.235 179.842 177.584 0.038 0.000 1.186 49 A CA 1.790 53.825 52.037 -0.004 0.000 0.624 49 A CB -0.692 18.291 19.000 -0.029 0.000 0.822 49 A HN 0.491 nan 8.150 nan 0.000 0.444 50 Q N -0.600 119.206 119.800 0.010 0.000 2.167 50 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 50 Q C 2.040 178.086 176.000 0.077 0.000 0.970 50 Q CA 1.179 57.024 55.803 0.070 0.000 0.855 50 Q CB -0.285 28.465 28.738 0.020 0.000 0.911 50 Q HN 0.691 nan 8.270 nan 0.000 0.438 51 L N 0.079 121.288 121.223 -0.023 0.000 2.027 51 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 51 L C 2.218 179.090 176.870 0.003 0.000 1.074 51 L CA 0.982 55.791 54.840 -0.053 0.000 0.745 51 L CB -0.366 41.626 42.059 -0.112 0.000 0.898 51 L HN 0.256 nan 8.230 nan 0.000 0.433 52 L N -1.283 119.965 121.223 0.042 0.000 2.046 52 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 52 L C 2.575 179.491 176.870 0.075 0.000 1.077 52 L CA 1.229 56.107 54.840 0.063 0.000 0.747 52 L CB -0.578 41.527 42.059 0.076 0.000 0.896 52 L HN 0.199 nan 8.230 nan 0.000 0.432 53 F N 0.857 120.798 119.950 -0.014 0.000 2.075 53 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 53 F C 2.206 178.001 175.800 -0.008 0.000 1.113 53 F CA 1.552 59.548 58.000 -0.006 0.000 1.218 53 F CB -0.316 38.683 39.000 -0.002 0.000 0.984 53 F HN -0.140 nan 8.300 nan 0.000 0.472 54 L N 0.117 121.219 121.223 -0.201 0.000 2.265 54 L HA -0.199 4.140 4.340 -0.000 0.000 0.215 54 L C 2.490 179.204 176.870 -0.260 0.000 1.117 54 L CA 1.679 56.343 54.840 -0.292 0.000 0.782 54 L CB -0.729 41.283 42.059 -0.077 0.000 0.914 54 L HN 0.375 nan 8.230 nan 0.000 0.441 55 E N -0.325 119.767 120.200 -0.181 0.000 2.051 55 E HA -0.157 4.193 4.350 -0.000 0.000 0.189 55 E C 2.278 178.784 176.600 -0.157 0.000 0.979 55 E CA 0.994 57.310 56.400 -0.140 0.000 0.803 55 E CB 0.192 29.840 29.700 -0.086 0.000 0.761 55 E HN 0.271 nan 8.360 nan 0.000 0.451 56 S N 0.870 116.470 115.700 -0.165 0.000 2.378 56 S HA -0.211 4.258 4.470 -0.000 0.000 0.229 56 S C 1.730 176.205 174.600 -0.208 0.000 1.052 56 S CA 1.556 59.662 58.200 -0.156 0.000 1.084 56 S CB -0.286 62.833 63.200 -0.135 0.000 0.950 56 S HN 0.305 nan 8.310 nan 0.000 0.440 57 E N 0.423 120.404 120.200 -0.364 0.000 2.051 57 E HA -0.031 4.318 4.350 -0.000 0.000 0.192 57 E C 0.462 176.954 176.600 -0.180 0.000 0.991 57 E CA 0.908 57.123 56.400 -0.309 0.000 0.799 57 E CB -0.119 29.306 29.700 -0.459 0.000 0.748 57 E HN 0.367 nan 8.360 nan 0.000 0.449 58 D N -1.688 118.610 120.400 -0.171 0.000 2.452 58 D HA 0.139 4.779 4.640 -0.000 0.000 0.226 58 D C -2.334 173.900 176.300 -0.109 0.000 1.366 58 D CA -1.729 52.203 54.000 -0.113 0.000 0.986 58 D CB 1.593 42.340 40.800 -0.089 0.000 1.420 58 D HN -0.289 nan 8.370 nan 0.000 0.583 59 P HA -0.000 nan 4.420 nan 0.000 0.217 59 P C 0.440 177.685 177.300 -0.091 0.000 1.150 59 P CA 0.948 63.990 63.100 -0.097 0.000 0.832 59 P CB 0.406 32.053 31.700 -0.087 0.000 0.787 60 D N -1.477 118.877 120.400 -0.076 0.000 2.349 60 D HA 0.030 4.670 4.640 -0.000 0.000 0.214 60 D C 0.574 176.834 176.300 -0.066 0.000 1.063 60 D CA 0.274 54.233 54.000 -0.068 0.000 0.847 60 D CB 0.325 41.094 40.800 -0.052 0.000 0.933 60 D HN 0.224 nan 8.370 nan 0.000 0.513 61 K N 1.433 121.789 120.400 -0.073 0.000 2.174 61 K HA 0.113 4.433 4.320 -0.000 0.000 0.275 61 K C -0.441 176.090 176.600 -0.116 0.000 1.015 61 K CA -0.563 55.682 56.287 -0.070 0.000 0.933 61 K CB 1.105 33.575 32.500 -0.050 0.000 1.025 61 K HN -0.273 nan 8.250 nan 0.000 0.463 62 D N 2.079 122.391 120.400 -0.146 0.000 2.399 62 D HA 0.127 4.767 4.640 -0.000 0.000 0.241 62 D C -0.218 175.821 176.300 -0.436 0.000 1.133 62 D CA 0.343 54.169 54.000 -0.291 0.000 0.890 62 D CB 0.525 41.115 40.800 -0.350 0.000 1.201 62 D HN 0.294 nan 8.370 nan 0.000 0.432 63 I N 1.819 122.108 120.570 -0.469 0.000 2.493 63 I HA 0.235 4.405 4.170 -0.000 0.000 0.298 63 I C -0.810 174.979 176.117 -0.546 0.000 0.998 63 I CA -0.917 60.144 61.300 -0.398 0.000 1.137 63 I CB 1.176 39.060 38.000 -0.194 0.000 1.310 63 I HN 0.221 nan 8.210 nan 0.000 0.445 64 Y N 5.406 125.712 120.300 0.009 0.000 2.417 64 Y HA 0.332 4.881 4.550 -0.001 0.000 0.336 64 Y C -0.386 175.522 175.900 0.013 0.000 0.961 64 Y CA -0.673 57.407 58.100 -0.032 0.000 1.215 64 Y CB 0.800 39.229 38.460 -0.052 0.000 1.120 64 Y HN 0.308 nan 8.280 nan 0.000 0.499 65 F N 4.989 124.873 119.950 -0.111 0.000 2.334 65 F HA 0.420 4.947 4.527 -0.001 0.000 0.367 65 F C -1.259 174.446 175.800 -0.159 0.000 1.115 65 F CA -2.164 55.778 58.000 -0.097 0.000 1.116 65 F CB -0.157 38.806 39.000 -0.061 0.000 1.230 65 F HN 0.346 nan 8.300 nan 0.000 0.484 66 Y N 6.232 126.491 120.300 -0.069 0.000 2.327 66 Y HA 0.467 5.017 4.550 -0.000 0.000 0.336 66 Y C 0.139 175.899 175.900 -0.232 0.000 1.035 66 Y CA -0.182 57.810 58.100 -0.180 0.000 1.165 66 Y CB 0.984 39.293 38.460 -0.252 0.000 1.181 66 Y HN 0.336 nan 8.280 nan 0.000 0.494 67 I N 3.771 124.278 120.570 -0.105 0.000 2.418 67 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 67 I C -0.750 175.379 176.117 0.019 0.000 1.008 67 I CA -0.643 60.566 61.300 -0.151 0.000 1.104 67 I CB 1.495 39.302 38.000 -0.321 0.000 1.264 67 I HN 0.551 nan 8.210 nan 0.000 0.438 68 N N 4.423 123.160 118.700 0.062 0.000 2.648 68 N HA 0.367 5.107 4.740 -0.000 0.000 0.261 68 N C -1.638 173.903 175.510 0.052 0.000 1.138 68 N CA -0.145 52.946 53.050 0.069 0.000 0.804 68 N CB 1.346 39.895 38.487 0.104 0.000 1.237 68 N HN 0.500 nan 8.380 nan 0.000 0.532 69 S N 2.715 118.432 115.700 0.028 0.000 2.546 69 S HA 0.521 4.991 4.470 -0.000 0.000 0.272 69 S C -2.417 172.193 174.600 0.017 0.000 1.140 69 S CA -1.212 57.005 58.200 0.028 0.000 0.920 69 S CB 1.470 64.686 63.200 0.027 0.000 1.083 69 S HN 0.393 nan 8.310 nan 0.000 0.476 70 P HA 0.238 nan 4.420 nan 0.000 0.249 70 P C 0.931 178.236 177.300 0.007 0.000 1.241 70 P CA 0.999 64.110 63.100 0.018 0.000 0.781 70 P CB -0.578 31.146 31.700 0.039 0.000 1.088 71 G N -0.700 108.109 108.800 0.014 0.000 2.584 71 G HA2 0.218 4.178 3.960 -0.000 0.000 0.229 71 G HA3 0.218 4.178 3.960 -0.000 0.000 0.229 71 G C -0.140 174.790 174.900 0.051 0.000 1.320 71 G CA -0.365 44.751 45.100 0.028 0.000 0.891 71 G HN 0.695 nan 8.290 nan 0.000 0.573 75 T N 0.004 114.569 114.554 0.019 0.000 2.708 75 T HA -0.085 4.264 4.350 -0.000 0.000 0.266 75 T C 1.818 176.534 174.700 0.027 0.000 1.037 75 T CA 2.066 64.175 62.100 0.016 0.000 1.146 75 T CB -0.450 68.423 68.868 0.009 0.000 0.865 75 T HN 0.726 nan 8.240 nan 0.000 0.435 76 A N 2.467 125.307 122.820 0.034 0.000 1.883 76 A HA 0.334 4.653 4.320 -0.000 0.000 0.217 76 A C 1.862 179.479 177.584 0.056 0.000 1.186 76 A CA 1.227 53.289 52.037 0.041 0.000 0.624 76 A CB -1.627 17.401 19.000 0.046 0.000 0.822 76 A HN 0.753 nan 8.150 nan 0.000 0.444 80 V N 1.124 121.091 119.914 0.089 0.000 2.307 80 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 80 V C 2.154 178.314 176.094 0.110 0.000 1.045 80 V CA 2.125 64.472 62.300 0.079 0.000 1.024 80 V CB -0.819 31.073 31.823 0.115 0.000 0.651 80 V HN 0.447 nan 8.190 nan 0.000 0.449 81 Y N 1.696 122.030 120.300 0.055 0.000 2.128 81 Y HA -0.290 4.259 4.550 -0.001 0.000 0.284 81 Y C 2.371 178.306 175.900 0.058 0.000 1.154 81 Y CA 2.247 60.383 58.100 0.059 0.000 1.149 81 Y CB -0.366 38.125 38.460 0.051 0.000 0.976 81 Y HN 0.295 nan 8.280 nan 0.000 0.505 82 D N -0.127 120.389 120.400 0.192 0.000 2.104 82 D HA -0.115 4.524 4.640 -0.000 0.000 0.194 82 D C 1.139 177.453 176.300 0.022 0.000 0.994 82 D CA 1.546 55.601 54.000 0.091 0.000 0.830 82 D CB -0.757 40.111 40.800 0.113 0.000 0.959 82 D HN 0.295 nan 8.370 nan 0.000 0.452 86 F N 3.710 123.607 119.950 -0.089 0.000 2.163 86 F HA 0.177 4.704 4.527 -0.000 0.000 0.297 86 F C 1.197 176.963 175.800 -0.057 0.000 1.094 86 F CA 0.416 58.381 58.000 -0.058 0.000 1.290 86 F CB 0.236 39.209 39.000 -0.045 0.000 1.017 86 F HN 0.060 nan 8.300 nan 0.000 0.483 87 I N -0.312 120.186 120.570 -0.120 0.000 2.779 87 I HA 0.106 4.276 4.170 -0.000 0.000 0.285 87 I C 1.025 177.009 176.117 -0.222 0.000 1.134 87 I CA -0.653 60.516 61.300 -0.219 0.000 1.398 87 I CB 0.970 38.925 38.000 -0.074 0.000 1.404 87 I HN 0.017 nan 8.210 nan 0.000 0.587 88 K N 3.019 123.286 120.400 -0.221 0.000 2.002 88 K HA 0.060 4.380 4.320 -0.000 0.000 0.209 88 K C -1.673 174.850 176.600 -0.128 0.000 1.048 88 K CA 0.765 56.949 56.287 -0.170 0.000 0.930 88 K CB -1.975 30.435 32.500 -0.151 0.000 0.714 88 K HN 0.552 nan 8.250 nan 0.000 0.438 89 P HA -0.068 nan 4.420 nan 0.000 0.261 89 P C -1.011 176.223 177.300 -0.110 0.000 1.173 89 P CA 0.411 63.442 63.100 -0.115 0.000 0.760 89 P CB 0.266 31.891 31.700 -0.125 0.000 0.783 90 D N 1.931 122.269 120.400 -0.102 0.000 2.450 90 D HA 0.041 4.681 4.640 -0.000 0.000 0.247 90 D C -0.064 176.165 176.300 -0.119 0.000 1.162 90 D CA 0.366 54.311 54.000 -0.091 0.000 0.879 90 D CB 0.300 41.057 40.800 -0.071 0.000 1.163 90 D HN -0.020 nan 8.370 nan 0.000 0.472 91 V N 2.538 122.399 119.914 -0.089 0.000 2.318 91 V HA 0.137 4.256 4.120 -0.000 0.000 0.271 91 V C 0.654 176.735 176.094 -0.020 0.000 1.030 91 V CA -0.598 61.657 62.300 -0.075 0.000 0.844 91 V CB 1.225 33.019 31.823 -0.048 0.000 1.015 91 V HN 0.457 nan 8.190 nan 0.000 0.460 92 S N 4.378 120.054 115.700 -0.040 0.000 2.565 92 S HA 0.541 5.010 4.470 -0.000 0.000 0.274 92 S C 0.293 174.951 174.600 0.097 0.000 1.309 92 S CA -0.344 57.892 58.200 0.060 0.000 1.043 92 S CB 0.831 64.110 63.200 0.132 0.000 0.939 92 S HN 0.957 nan 8.310 nan 0.000 0.504 93 T N 2.298 116.904 114.554 0.086 0.000 2.823 93 T HA 0.717 5.067 4.350 -0.000 0.000 0.279 93 T C -0.658 174.040 174.700 -0.003 0.000 0.998 93 T CA -0.738 61.358 62.100 -0.007 0.000 0.994 93 T CB 0.709 69.544 68.868 -0.054 0.000 0.960 93 T HN 0.394 nan 8.240 nan 0.000 0.448 94 I N 2.386 122.851 120.570 -0.174 0.000 2.468 94 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 94 I C 0.167 176.233 176.117 -0.085 0.000 1.038 94 I CA -0.661 60.551 61.300 -0.147 0.000 1.083 94 I CB 1.488 39.218 38.000 -0.450 0.000 1.223 94 I HN 0.889 nan 8.210 nan 0.000 0.443 95 C N 7.834 127.133 119.300 -0.002 0.000 2.555 95 C HA 0.467 4.926 4.460 -0.000 0.000 0.385 95 C C 1.375 176.422 174.990 0.094 0.000 1.296 95 C CA -0.403 58.631 59.018 0.026 0.000 1.757 95 C CB -1.287 26.462 27.740 0.014 0.000 2.445 95 C HN 0.775 nan 8.230 nan 0.000 0.571 96 I N 4.380 125.032 120.570 0.135 0.000 3.736 96 I HA 0.514 4.684 4.170 -0.000 0.000 0.338 96 I C 0.960 177.144 176.117 0.112 0.000 1.558 96 I CA 0.359 61.758 61.300 0.164 0.000 1.147 96 I CB -0.377 37.779 38.000 0.259 0.000 1.275 96 I HN 0.798 nan 8.210 nan 0.000 0.454 97 G N 1.557 110.407 108.800 0.083 0.000 4.444 97 G HA2 0.105 4.065 3.960 -0.000 0.000 0.158 97 G HA3 0.105 4.065 3.960 -0.000 0.000 0.158 97 G C -0.917 174.017 174.900 0.056 0.000 1.789 97 G CA -0.062 45.077 45.100 0.066 0.000 0.886 97 G HN 0.170 nan 8.290 nan 0.000 0.284 98 L N 0.846 122.099 121.223 0.051 0.000 2.455 98 L HA 0.919 5.259 4.340 -0.000 0.000 0.264 98 L C -1.042 175.839 176.870 0.018 0.000 0.968 98 L CA -0.093 54.773 54.840 0.043 0.000 0.827 98 L CB 2.160 44.250 42.059 0.052 0.000 1.317 98 L HN 1.123 nan 8.230 nan 0.000 0.407 99 A N 4.178 126.996 122.820 -0.003 0.000 2.605 99 A HA 0.923 5.243 4.320 -0.000 0.000 0.293 99 A C -0.859 176.680 177.584 -0.076 0.000 1.216 99 A CA 0.192 52.206 52.037 -0.037 0.000 0.742 99 A CB 0.737 19.710 19.000 -0.044 0.000 1.170 99 A HN 1.131 nan 8.150 nan 0.000 0.443 100 A N 1.423 124.186 122.820 -0.095 0.000 2.380 100 A HA 0.954 5.273 4.320 -0.000 0.000 0.315 100 A C 0.423 177.883 177.584 -0.207 0.000 1.101 100 A CA 0.130 52.048 52.037 -0.199 0.000 0.771 100 A CB 0.960 19.845 19.000 -0.192 0.000 1.287 100 A HN 2.319 nan 8.150 nan 0.000 0.436 104 S N 0.565 116.229 115.700 -0.061 0.000 2.428 104 S HA 0.169 4.638 4.470 -0.000 0.000 0.230 104 S C 2.300 176.879 174.600 -0.033 0.000 1.014 104 S CA 1.216 59.379 58.200 -0.062 0.000 0.957 104 S CB 0.041 63.183 63.200 -0.097 0.000 0.784 104 S HN 0.352 nan 8.310 nan 0.000 0.499 105 L N 0.865 122.076 121.223 -0.020 0.000 2.027 105 L HA 0.114 4.453 4.340 -0.000 0.000 0.206 105 L C 2.376 179.274 176.870 0.047 0.000 1.074 105 L CA 1.232 56.073 54.840 0.001 0.000 0.745 105 L CB -0.307 41.740 42.059 -0.020 0.000 0.898 105 L HN 0.314 nan 8.230 nan 0.000 0.433 106 L N -0.955 120.309 121.223 0.069 0.000 2.046 106 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 106 L C 2.522 179.406 176.870 0.023 0.000 1.077 106 L CA 0.859 55.771 54.840 0.120 0.000 0.747 106 L CB -0.735 41.412 42.059 0.147 0.000 0.896 106 L HN 0.324 nan 8.230 nan 0.000 0.432 107 L N 0.615 121.808 121.223 -0.048 0.000 2.012 107 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 107 L C 2.546 179.381 176.870 -0.058 0.000 1.073 107 L CA 2.123 56.918 54.840 -0.075 0.000 0.748 107 L CB -0.620 41.394 42.059 -0.074 0.000 0.891 107 L HN 0.158 nan 8.230 nan 0.000 0.431 108 A N -1.133 121.658 122.820 -0.049 0.000 2.119 108 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 108 A C 2.064 179.511 177.584 -0.229 0.000 1.153 108 A CA 0.932 52.930 52.037 -0.065 0.000 0.692 108 A CB -1.063 17.938 19.000 0.001 0.000 0.799 108 A HN 0.531 nan 8.150 nan 0.000 0.458 109 G N -0.435 108.223 108.800 -0.237 0.000 3.042 109 G HA2 0.392 4.352 3.960 -0.000 0.000 0.212 109 G HA3 0.392 4.352 3.960 -0.000 0.000 0.212 109 G C 0.782 175.531 174.900 -0.252 0.000 1.166 109 G CA 0.456 45.273 45.100 -0.472 0.000 0.767 109 G HN 0.670 nan 8.290 nan 0.000 0.546 110 G N 0.067 108.801 108.800 -0.111 0.000 2.699 110 G HA2 0.463 4.422 3.960 -0.000 0.000 0.246 110 G HA3 0.463 4.422 3.960 -0.000 0.000 0.246 110 G C 0.587 175.476 174.900 -0.018 0.000 1.219 110 G CA 0.165 45.243 45.100 -0.037 0.000 0.866 110 G HN 0.579 nan 8.290 nan 0.000 0.572 111 A N 0.317 123.134 122.820 -0.005 0.000 2.540 111 A HA 0.248 4.568 4.320 -0.000 0.000 0.239 111 A C 0.878 178.468 177.584 0.009 0.000 1.061 111 A CA 0.127 52.169 52.037 0.008 0.000 0.758 111 A CB 0.056 19.051 19.000 -0.007 0.000 0.991 111 A HN 0.637 nan 8.150 nan 0.000 0.502 112 K N 0.980 121.394 120.400 0.023 0.000 2.504 112 K HA 0.162 4.481 4.320 -0.000 0.000 0.278 112 K C 1.364 177.953 176.600 -0.018 0.000 1.025 112 K CA 1.346 57.633 56.287 0.001 0.000 1.093 112 K CB -0.066 32.433 32.500 -0.002 0.000 0.873 112 K HN 1.485 nan 8.250 nan 0.000 0.483 113 G N 3.176 111.942 108.800 -0.056 0.000 2.212 113 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.266 113 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.266 113 G C 0.481 175.344 174.900 -0.061 0.000 0.978 113 G CA 0.532 45.602 45.100 -0.049 0.000 0.632 113 G HN 0.590 nan 8.290 nan 0.000 0.537 114 K N 0.233 120.577 120.400 -0.094 0.000 2.699 114 K HA 0.347 4.667 4.320 -0.000 0.000 0.210 114 K C 0.630 177.090 176.600 -0.233 0.000 1.076 114 K CA -0.231 56.001 56.287 -0.091 0.000 1.109 114 K CB 0.451 33.005 32.500 0.090 0.000 0.862 114 K HN 0.350 nan 8.250 nan 0.000 0.470 115 R N 0.592 120.851 120.500 -0.402 0.000 2.265 115 R HA 0.343 4.683 4.340 -0.000 0.000 0.328 115 R C -1.053 175.010 176.300 -0.395 0.000 0.969 115 R CA -0.592 55.347 56.100 -0.269 0.000 0.832 115 R CB 0.841 31.047 30.300 -0.156 0.000 1.139 115 R HN 0.012 nan 8.270 nan 0.000 0.457 116 Y N 0.025 120.333 120.300 0.012 0.000 2.485 116 Y HA 0.481 5.030 4.550 -0.001 0.000 0.345 116 Y C 0.333 176.233 175.900 0.002 0.000 0.998 116 Y CA -0.720 57.398 58.100 0.031 0.000 1.059 116 Y CB 2.570 41.042 38.460 0.021 0.000 1.234 116 Y HN 0.422 nan 8.280 nan 0.000 0.461 117 S N 2.037 117.852 115.700 0.192 0.000 2.548 117 S HA 0.660 5.130 4.470 -0.000 0.000 0.286 117 S C -1.048 173.628 174.600 0.127 0.000 1.098 117 S CA -0.671 57.602 58.200 0.122 0.000 0.930 117 S CB 0.649 63.894 63.200 0.075 0.000 1.070 117 S HN 0.614 nan 8.310 nan 0.000 0.480 118 L N 3.886 125.171 121.223 0.104 0.000 2.466 118 L HA 0.324 4.664 4.340 -0.000 0.000 0.257 118 L C -1.450 175.464 176.870 0.074 0.000 1.189 118 L CA -1.840 53.053 54.840 0.089 0.000 0.813 118 L CB 0.462 42.575 42.059 0.089 0.000 1.118 118 L HN 0.542 nan 8.230 nan 0.000 0.471 119 P HA -0.053 nan 4.420 nan 0.000 0.219 119 P C 0.848 178.175 177.300 0.046 0.000 1.150 119 P CA 0.901 64.032 63.100 0.053 0.000 0.814 119 P CB 0.323 32.050 31.700 0.045 0.000 0.787 120 S N -1.538 114.188 115.700 0.044 0.000 2.577 120 S HA 0.143 4.613 4.470 -0.000 0.000 0.219 120 S C 0.723 175.348 174.600 0.041 0.000 0.962 120 S CA -0.074 58.148 58.200 0.037 0.000 0.921 120 S CB -0.456 62.763 63.200 0.031 0.000 0.789 120 S HN 0.046 nan 8.310 nan 0.000 0.497 121 S N 2.674 118.404 115.700 0.049 0.000 2.562 121 S HA 0.182 4.652 4.470 -0.000 0.000 0.281 121 S C 0.161 174.792 174.600 0.052 0.000 1.333 121 S CA -0.194 58.037 58.200 0.052 0.000 1.052 121 S CB 0.567 63.799 63.200 0.054 0.000 0.884 121 S HN 0.419 nan 8.310 nan 0.000 0.506 122 Q N 1.614 121.451 119.800 0.062 0.000 2.271 122 Q HA 0.593 4.933 4.340 -0.000 0.000 0.258 122 Q C -0.586 175.456 176.000 0.070 0.000 0.936 122 Q CA -0.250 55.607 55.803 0.090 0.000 0.909 122 Q CB 1.326 30.145 28.738 0.135 0.000 1.253 122 Q HN 0.563 nan 8.270 nan 0.000 0.440 126 H N 1.938 120.933 119.070 -0.124 0.000 2.902 126 H HA 0.468 5.024 4.556 -0.001 0.000 0.297 126 H C -1.900 173.393 175.328 -0.059 0.000 1.406 126 H CA -1.108 54.880 56.048 -0.099 0.000 1.134 126 H CB 1.407 31.100 29.762 -0.115 0.000 1.833 126 H HN 0.849 nan 8.280 nan 0.000 0.527 127 Q N 0.813 120.610 119.800 -0.004 0.000 2.256 127 Q HA 0.500 4.839 4.340 -0.000 0.000 0.232 127 Q C -2.527 173.340 176.000 -0.221 0.000 0.965 127 Q CA -2.019 53.742 55.803 -0.071 0.000 0.908 127 Q CB 1.203 29.903 28.738 -0.062 0.000 1.209 127 Q HN 0.367 nan 8.270 nan 0.000 0.489 128 P HA 0.097 nan 4.420 nan 0.000 0.272 128 P C -1.086 176.130 177.300 -0.140 0.000 1.223 128 P CA -0.113 62.921 63.100 -0.109 0.000 0.784 128 P CB 0.589 32.265 31.700 -0.040 0.000 0.923 129 L N 1.191 122.343 121.223 -0.117 0.000 2.330 129 L HA 0.868 5.208 4.340 -0.000 0.000 0.271 129 L C 0.970 177.828 176.870 -0.021 0.000 1.013 129 L CA 0.047 54.841 54.840 -0.078 0.000 0.816 129 L CB 1.902 43.911 42.059 -0.083 0.000 1.287 129 L HN 0.635 nan 8.230 nan 0.000 0.435 130 G N -0.446 108.354 108.800 0.000 0.000 2.600 130 G HA2 0.698 4.658 3.960 -0.000 0.000 0.293 130 G HA3 0.698 4.658 3.960 -0.000 0.000 0.293 130 G C -1.571 173.358 174.900 0.048 0.000 1.408 130 G CA -0.249 44.871 45.100 0.032 0.000 0.782 130 G HN 0.792 nan 8.290 nan 0.000 0.482 131 G N -1.245 107.604 108.800 0.082 0.000 2.728 131 G HA2 0.597 4.557 3.960 -0.000 0.000 0.294 131 G HA3 0.597 4.557 3.960 -0.000 0.000 0.294 131 G C -2.226 172.785 174.900 0.184 0.000 1.398 131 G CA -0.418 44.738 45.100 0.093 0.000 1.183 131 G HN 0.840 nan 8.290 nan 0.000 0.578 132 F N 1.857 121.770 119.950 -0.062 0.000 2.569 132 F HA 0.755 5.281 4.527 -0.000 0.000 0.312 132 F C -0.202 175.541 175.800 -0.094 0.000 1.109 132 F CA -1.230 56.694 58.000 -0.127 0.000 0.919 132 F CB 2.192 41.048 39.000 -0.239 0.000 1.211 132 F HN 0.427 nan 8.300 nan 0.000 0.446 133 R N 3.054 123.088 120.500 -0.776 0.000 2.562 133 R HA 0.861 5.201 4.340 -0.000 0.000 0.298 133 R C -0.250 175.501 176.300 -0.915 0.000 0.961 133 R CA -0.686 55.047 56.100 -0.611 0.000 0.881 133 R CB 1.854 31.949 30.300 -0.341 0.000 1.159 133 R HN 0.968 nan 8.270 nan 0.000 0.450 134 G N 0.928 109.414 108.800 -0.524 0.000 2.356 134 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.266 134 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.266 134 G C -1.419 173.385 174.900 -0.160 0.000 1.312 134 G CA -1.012 43.865 45.100 -0.372 0.000 0.922 134 G HN 0.449 nan 8.290 nan 0.000 0.480 135 Q N 0.059 119.820 119.800 -0.064 0.000 2.395 135 Q HA 0.400 4.740 4.340 -0.000 0.000 0.271 135 Q C 1.768 177.790 176.000 0.037 0.000 1.026 135 Q CA 0.300 56.103 55.803 -0.000 0.000 0.900 135 Q CB 1.282 30.039 28.738 0.030 0.000 1.266 135 Q HN 0.989 nan 8.270 nan 0.000 0.430 136 A N 2.373 125.211 122.820 0.030 0.000 1.903 136 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 136 A C 2.169 179.796 177.584 0.072 0.000 1.191 136 A CA 2.362 54.425 52.037 0.044 0.000 0.638 136 A CB -0.672 18.345 19.000 0.028 0.000 0.823 136 A HN 0.777 nan 8.150 nan 0.000 0.451 137 S N 0.115 115.857 115.700 0.070 0.000 2.365 137 S HA -0.191 4.278 4.470 -0.000 0.000 0.225 137 S C 1.648 176.325 174.600 0.129 0.000 1.039 137 S CA 1.573 59.821 58.200 0.081 0.000 1.033 137 S CB -0.508 62.732 63.200 0.066 0.000 0.887 137 S HN 0.648 nan 8.310 nan 0.000 0.447 138 D N 1.139 121.652 120.400 0.189 0.000 2.117 138 D HA 0.024 4.664 4.640 -0.000 0.000 0.198 138 D C 1.911 178.454 176.300 0.405 0.000 0.982 138 D CA 0.697 54.894 54.000 0.329 0.000 0.828 138 D CB -0.371 40.735 40.800 0.511 0.000 0.967 138 D HN 0.358 nan 8.370 nan 0.000 0.464 139 I N 1.208 121.993 120.570 0.359 0.000 2.163 139 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 139 I C 2.535 178.773 176.117 0.201 0.000 1.085 139 I CA 1.163 62.653 61.300 0.316 0.000 1.347 139 I CB -0.238 37.859 38.000 0.162 0.000 1.044 139 I HN 0.020 nan 8.210 nan 0.000 0.408 140 E N 1.618 121.901 120.200 0.138 0.000 2.038 140 E HA -0.254 4.095 4.350 -0.000 0.000 0.195 140 E C 2.346 178.990 176.600 0.072 0.000 1.000 140 E CA 1.675 58.126 56.400 0.086 0.000 0.803 140 E CB -0.114 29.622 29.700 0.060 0.000 0.750 140 E HN 0.423 nan 8.360 nan 0.000 0.448 141 I N 0.305 120.922 120.570 0.077 0.000 2.151 141 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 141 I C 2.319 178.401 176.117 -0.058 0.000 1.080 141 I CA 1.814 63.118 61.300 0.007 0.000 1.339 141 I CB -0.288 37.715 38.000 0.005 0.000 1.039 141 I HN 0.256 nan 8.210 nan 0.000 0.409 142 H N -0.061 118.946 119.070 -0.105 0.000 2.395 142 H HA 0.013 4.569 4.556 -0.000 0.000 0.299 142 H C 2.202 177.495 175.328 -0.059 0.000 1.070 142 H CA 1.218 57.178 56.048 -0.148 0.000 1.356 142 H CB -0.257 29.325 29.762 -0.300 0.000 1.401 142 H HN 0.333 nan 8.280 nan 0.000 0.524 143 A N 1.391 124.274 122.820 0.105 0.000 1.851 143 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 143 A C 2.112 179.707 177.584 0.018 0.000 1.195 143 A CA 1.988 54.062 52.037 0.062 0.000 0.622 143 A CB -0.441 18.597 19.000 0.064 0.000 0.831 143 A HN 0.364 nan 8.150 nan 0.000 0.444 144 K N -0.517 119.885 120.400 0.004 0.000 2.089 144 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 144 K C 2.104 178.681 176.600 -0.038 0.000 1.048 144 K CA 1.627 57.904 56.287 -0.017 0.000 0.926 144 K CB -0.329 32.157 32.500 -0.023 0.000 0.714 144 K HN 0.618 nan 8.250 nan 0.000 0.448 145 N N 1.093 119.752 118.700 -0.068 0.000 2.171 145 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 145 N C 1.923 177.398 175.510 -0.059 0.000 1.021 145 N CA 0.711 53.708 53.050 -0.088 0.000 0.854 145 N CB 0.059 38.447 38.487 -0.164 0.000 0.994 145 N HN 0.157 nan 8.380 nan 0.000 0.426 146 I N 1.153 121.701 120.570 -0.037 0.000 2.394 146 I HA -0.219 3.950 4.170 -0.000 0.000 0.251 146 I C 2.027 178.133 176.117 -0.019 0.000 1.136 146 I CA 0.639 61.927 61.300 -0.020 0.000 1.425 146 I CB 0.072 38.073 38.000 0.002 0.000 1.079 146 I HN 0.171 nan 8.210 nan 0.000 0.425 147 L N 0.215 121.428 121.223 -0.016 0.000 2.046 147 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 147 L C 2.732 179.590 176.870 -0.020 0.000 1.077 147 L CA 1.349 56.180 54.840 -0.015 0.000 0.747 147 L CB -0.690 41.363 42.059 -0.010 0.000 0.896 147 L HN 0.190 nan 8.230 nan 0.000 0.432 148 R N 0.103 120.587 120.500 -0.027 0.000 2.083 148 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 148 R C 2.276 178.558 176.300 -0.030 0.000 1.137 148 R CA 1.429 57.512 56.100 -0.029 0.000 0.951 148 R CB -0.460 29.818 30.300 -0.037 0.000 0.851 148 R HN 0.337 nan 8.270 nan 0.000 0.434 149 I N 1.016 121.566 120.570 -0.033 0.000 2.315 149 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 149 I C 2.687 178.788 176.117 -0.027 0.000 1.117 149 I CA 1.169 62.450 61.300 -0.032 0.000 1.404 149 I CB -0.238 37.743 38.000 -0.032 0.000 1.071 149 I HN 0.174 nan 8.210 nan 0.000 0.419 150 K N 0.925 121.312 120.400 -0.022 0.000 2.032 150 K HA -0.301 4.018 4.320 -0.000 0.000 0.209 150 K C 1.818 178.410 176.600 -0.013 0.000 1.048 150 K CA 2.403 58.680 56.287 -0.017 0.000 0.927 150 K CB -0.180 32.311 32.500 -0.016 0.000 0.712 150 K HN 0.192 nan 8.250 nan 0.000 0.441 151 D N 0.199 120.590 120.400 -0.015 0.000 2.084 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 151 D C 2.120 178.411 176.300 -0.016 0.000 0.990 151 D CA 1.535 55.528 54.000 -0.012 0.000 0.826 151 D CB -0.081 40.711 40.800 -0.014 0.000 0.971 151 D HN 0.269 nan 8.370 nan 0.000 0.453 152 R N -0.041 120.444 120.500 -0.025 0.000 2.096 152 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 152 R C 2.426 178.700 176.300 -0.043 0.000 1.127 152 R CA 1.123 57.202 56.100 -0.035 0.000 0.968 152 R CB -0.417 29.857 30.300 -0.043 0.000 0.861 152 R HN 0.271 nan 8.270 nan 0.000 0.440 153 L N 0.685 121.884 121.223 -0.041 0.000 2.046 153 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 153 L C 2.021 178.884 176.870 -0.012 0.000 1.077 153 L CA 1.968 56.782 54.840 -0.043 0.000 0.747 153 L CB -0.648 41.394 42.059 -0.028 0.000 0.896 153 L HN 0.397 nan 8.230 nan 0.000 0.432 154 N N -0.147 118.554 118.700 0.003 0.000 2.149 154 N HA -0.212 4.527 4.740 -0.000 0.000 0.188 154 N C 1.772 177.298 175.510 0.027 0.000 1.019 154 N CA 1.086 54.149 53.050 0.022 0.000 0.857 154 N CB -0.006 38.493 38.487 0.020 0.000 0.997 154 N HN 0.264 nan 8.380 nan 0.000 0.426 155 K N 0.460 120.868 120.400 0.013 0.000 2.057 155 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 155 K C 1.949 178.577 176.600 0.047 0.000 1.050 155 K CA 0.694 56.992 56.287 0.020 0.000 0.935 155 K CB -0.077 32.422 32.500 -0.002 0.000 0.715 155 K HN -0.024 nan 8.250 nan 0.000 0.439 156 V N 1.566 121.496 119.914 0.027 0.000 2.295 156 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 156 V C 2.151 178.367 176.094 0.203 0.000 1.049 156 V CA 1.662 64.011 62.300 0.082 0.000 1.024 156 V CB -0.374 31.390 31.823 -0.098 0.000 0.648 156 V HN 0.289 nan 8.190 nan 0.000 0.447 157 L N -0.137 121.158 121.223 0.121 0.000 2.046 157 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 157 L C 2.726 179.670 176.870 0.122 0.000 1.077 157 L CA 1.551 56.474 54.840 0.138 0.000 0.747 157 L CB -0.778 41.345 42.059 0.106 0.000 0.896 157 L HN 0.370 nan 8.230 nan 0.000 0.432 158 A N -0.434 122.438 122.820 0.086 0.000 1.908 158 A HA -0.318 4.001 4.320 -0.000 0.000 0.218 158 A C 2.109 179.714 177.584 0.034 0.000 1.181 158 A CA 2.119 54.180 52.037 0.040 0.000 0.627 158 A CB -0.876 18.143 19.000 0.032 0.000 0.818 158 A HN 0.572 nan 8.150 nan 0.000 0.445 159 H N -1.158 117.896 119.070 -0.027 0.000 2.321 159 H HA -0.139 4.416 4.556 -0.001 0.000 0.300 159 H C 1.967 177.214 175.328 -0.136 0.000 1.087 159 H CA 2.189 58.175 56.048 -0.104 0.000 1.319 159 H CB -0.250 29.418 29.762 -0.157 0.000 1.379 159 H HN 0.605 nan 8.280 nan 0.000 0.501 160 H N -1.152 117.887 119.070 -0.052 0.000 2.470 160 H HA -0.018 4.537 4.556 -0.000 0.000 0.289 160 H C 2.154 177.413 175.328 -0.114 0.000 1.033 160 H CA 1.579 57.564 56.048 -0.106 0.000 1.331 160 H CB 0.051 29.852 29.762 0.065 0.000 1.414 160 H HN 0.630 nan 8.280 nan 0.000 0.545 161 T N -3.202 111.357 114.554 0.009 0.000 2.978 161 T HA 0.159 4.508 4.350 -0.000 0.000 0.262 161 T C 1.900 176.514 174.700 -0.143 0.000 1.063 161 T CA 1.150 63.207 62.100 -0.072 0.000 1.140 161 T CB 0.139 68.934 68.868 -0.122 0.000 0.886 161 T HN 0.438 nan 8.240 nan 0.000 0.470 162 G N 0.365 109.077 108.800 -0.147 0.000 2.213 162 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 162 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 162 G C 0.001 174.816 174.900 -0.142 0.000 0.992 162 G CA 0.099 45.112 45.100 -0.145 0.000 0.632 162 G HN 0.774 nan 8.290 nan 0.000 0.511 163 Q N 1.554 121.246 119.800 -0.180 0.000 2.454 163 Q HA 0.446 4.785 4.340 -0.000 0.000 0.247 163 Q C 0.164 176.105 176.000 -0.098 0.000 1.028 163 Q CA 0.103 55.793 55.803 -0.188 0.000 0.910 163 Q CB 0.407 28.969 28.738 -0.293 0.000 1.276 163 Q HN 0.361 nan 8.270 nan 0.000 0.489 164 D N 1.561 121.917 120.400 -0.074 0.000 2.372 164 D HA -0.036 4.604 4.640 -0.000 0.000 0.243 164 D C 0.958 177.248 176.300 -0.017 0.000 1.121 164 D CA -0.219 53.759 54.000 -0.036 0.000 0.898 164 D CB 0.853 41.637 40.800 -0.026 0.000 1.202 164 D HN 0.498 nan 8.370 nan 0.000 0.428 165 L N 2.324 123.544 121.223 -0.004 0.000 2.043 165 L HA -0.215 4.124 4.340 -0.000 0.000 0.212 165 L C 1.903 178.782 176.870 0.015 0.000 1.075 165 L CA 1.935 56.781 54.840 0.009 0.000 0.752 165 L CB -0.484 41.579 42.059 0.008 0.000 0.891 165 L HN 0.591 nan 8.230 nan 0.000 0.432 166 E N -1.760 118.446 120.200 0.010 0.000 2.150 166 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 166 E C 1.789 178.404 176.600 0.026 0.000 0.985 166 E CA 1.404 57.813 56.400 0.015 0.000 0.814 166 E CB -0.014 29.692 29.700 0.010 0.000 0.752 166 E HN 0.579 nan 8.360 nan 0.000 0.466 167 T N 1.649 116.218 114.554 0.026 0.000 2.737 167 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 167 T C 1.844 176.599 174.700 0.092 0.000 1.038 167 T CA 0.975 63.104 62.100 0.049 0.000 1.144 167 T CB -0.043 68.839 68.868 0.022 0.000 0.866 167 T HN 0.161 nan 8.240 nan 0.000 0.434 168 I N 1.313 121.933 120.570 0.084 0.000 2.163 168 I HA -0.138 4.032 4.170 -0.000 0.000 0.243 168 I C 2.573 178.739 176.117 0.082 0.000 1.085 168 I CA 1.176 62.547 61.300 0.118 0.000 1.347 168 I CB -1.408 36.644 38.000 0.087 0.000 1.044 168 I HN 0.123 nan 8.210 nan 0.000 0.408 169 V N 1.075 121.020 119.914 0.052 0.000 2.255 169 V HA -0.307 3.812 4.120 -0.000 0.000 0.247 169 V C 2.537 178.652 176.094 0.035 0.000 1.051 169 V CA 1.874 64.195 62.300 0.036 0.000 1.018 169 V CB -0.801 31.036 31.823 0.024 0.000 0.641 169 V HN 0.387 nan 8.190 nan 0.000 0.445 170 K N -0.131 120.293 120.400 0.040 0.000 2.074 170 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 170 K C 1.763 178.386 176.600 0.038 0.000 1.048 170 K CA 1.888 58.197 56.287 0.037 0.000 0.926 170 K CB -0.294 32.230 32.500 0.040 0.000 0.713 170 K HN 0.447 nan 8.250 nan 0.000 0.444 171 D N -0.602 119.831 120.400 0.056 0.000 2.355 171 D HA -0.052 4.587 4.640 -0.000 0.000 0.218 171 D C 1.261 177.560 176.300 -0.002 0.000 1.004 171 D CA 1.021 55.041 54.000 0.033 0.000 0.880 171 D CB 0.274 41.119 40.800 0.075 0.000 0.911 171 D HN 0.352 nan 8.370 nan 0.000 0.528 172 T N -3.420 111.146 114.554 0.019 0.000 3.085 172 T HA 0.062 4.412 4.350 -0.000 0.000 0.264 172 T C 1.229 175.941 174.700 0.019 0.000 1.019 172 T CA -0.324 61.786 62.100 0.017 0.000 0.910 172 T CB 0.531 69.419 68.868 0.034 0.000 1.059 172 T HN -0.254 nan 8.240 nan 0.000 0.542 173 D N 1.916 122.324 120.400 0.013 0.000 2.149 173 D HA -0.027 4.613 4.640 -0.000 0.000 0.198 173 D C 0.882 177.185 176.300 0.005 0.000 0.990 173 D CA 1.087 55.091 54.000 0.007 0.000 0.839 173 D CB 0.296 41.101 40.800 0.009 0.000 0.948 173 D HN 0.475 nan 8.370 nan 0.000 0.460 174 R N -0.233 120.275 120.500 0.013 0.000 2.836 174 R HA 0.269 4.609 4.340 -0.000 0.000 0.269 174 R C -1.098 175.216 176.300 0.024 0.000 1.010 174 R CA -0.941 55.173 56.100 0.024 0.000 0.930 174 R CB 1.093 31.411 30.300 0.030 0.000 1.218 174 R HN -0.056 nan 8.270 nan 0.000 0.473 175 D N 1.749 122.173 120.400 0.041 0.000 2.648 175 D HA -0.093 4.547 4.640 -0.000 0.000 0.229 175 D C -0.386 175.836 176.300 -0.129 0.000 1.119 175 D CA 1.055 55.014 54.000 -0.069 0.000 0.850 175 D CB 0.314 41.102 40.800 -0.020 0.000 1.169 175 D HN 0.255 nan 8.370 nan 0.000 0.489 176 N N 2.593 121.111 118.700 -0.303 0.000 2.531 176 N HA 0.199 4.938 4.740 -0.000 0.000 0.268 176 N C -1.332 173.986 175.510 -0.321 0.000 1.023 176 N CA -0.472 52.455 53.050 -0.205 0.000 0.896 176 N CB 0.280 38.659 38.487 -0.179 0.000 1.233 176 N HN 0.073 nan 8.380 nan 0.000 0.512 181 D N 1.179 121.601 120.400 0.037 0.000 2.224 181 D HA -0.095 4.544 4.640 -0.000 0.000 0.205 181 D C 1.218 177.540 176.300 0.037 0.000 0.965 181 D CA 1.422 55.444 54.000 0.036 0.000 0.852 181 D CB -0.434 40.387 40.800 0.034 0.000 0.947 181 D HN 0.667 nan 8.370 nan 0.000 0.494 182 E N 0.610 120.832 120.200 0.036 0.000 2.107 182 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 182 E C 2.218 178.856 176.600 0.063 0.000 0.982 182 E CA 0.997 57.422 56.400 0.042 0.000 0.809 182 E CB -0.083 29.630 29.700 0.022 0.000 0.756 182 E HN 0.389 nan 8.360 nan 0.000 0.459 183 A N 1.855 124.702 122.820 0.043 0.000 1.930 183 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 183 A C 2.068 179.699 177.584 0.077 0.000 1.175 183 A CA 1.468 53.541 52.037 0.059 0.000 0.627 183 A CB -0.319 18.695 19.000 0.023 0.000 0.815 183 A HN 0.065 nan 8.150 nan 0.000 0.443 184 K N -0.142 120.281 120.400 0.039 0.000 2.025 184 K HA -0.057 4.262 4.320 -0.000 0.000 0.207 184 K C 2.104 178.713 176.600 0.014 0.000 1.049 184 K CA 1.236 57.525 56.287 0.003 0.000 0.933 184 K CB -0.360 32.134 32.500 -0.011 0.000 0.714 184 K HN 0.315 nan 8.250 nan 0.000 0.438 185 A N 0.082 122.927 122.820 0.042 0.000 2.019 185 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 185 A C 1.949 179.577 177.584 0.073 0.000 1.164 185 A CA 1.187 53.250 52.037 0.044 0.000 0.644 185 A CB -0.710 18.322 19.000 0.053 0.000 0.805 185 A HN 0.589 nan 8.150 nan 0.000 0.449 186 Y N -0.387 119.899 120.300 -0.024 0.000 2.395 186 Y HA 0.248 4.798 4.550 -0.000 0.000 0.293 186 Y C 1.692 177.574 175.900 -0.030 0.000 1.123 186 Y CA 0.999 59.086 58.100 -0.022 0.000 1.227 186 Y CB 0.076 38.526 38.460 -0.017 0.000 1.012 186 Y HN 0.485 nan 8.280 nan 0.000 0.552 187 G N -0.520 108.293 108.800 0.021 0.000 2.138 187 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.193 187 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.193 187 G C 0.744 175.651 174.900 0.012 0.000 0.998 187 G CA 0.321 45.394 45.100 -0.046 0.000 0.668 187 G HN 0.391 nan 8.290 nan 0.000 0.516 188 L N 0.144 121.416 121.223 0.081 0.000 2.375 188 L HA 0.444 4.784 4.340 -0.000 0.000 0.215 188 L C 1.636 178.504 176.870 -0.003 0.000 1.108 188 L CA 1.149 56.030 54.840 0.067 0.000 0.830 188 L CB -0.073 42.042 42.059 0.094 0.000 0.959 188 L HN 0.620 nan 8.230 nan 0.000 0.457 189 I N -6.019 114.530 120.570 -0.035 0.000 3.264 189 I HA 0.358 4.528 4.170 -0.000 0.000 0.315 189 I C -0.460 175.554 176.117 -0.172 0.000 1.154 189 I CA -0.808 60.434 61.300 -0.096 0.000 0.962 189 I CB 1.926 39.889 38.000 -0.061 0.000 1.265 189 I HN -0.206 nan 8.210 nan 0.000 0.463 190 D N -0.609 119.602 120.400 -0.314 0.000 2.431 190 D HA 0.150 4.790 4.640 -0.000 0.000 0.227 190 D C -0.096 175.747 176.300 -0.762 0.000 1.030 190 D CA 0.836 54.506 54.000 -0.550 0.000 0.897 190 D CB 0.548 40.936 40.800 -0.686 0.000 1.058 190 D HN 0.465 nan 8.370 nan 0.000 0.500 191 H N 0.079 119.056 119.070 -0.155 0.000 2.851 191 H HA 0.416 4.972 4.556 -0.001 0.000 0.372 191 H C -0.697 174.676 175.328 0.076 0.000 1.158 191 H CA -0.561 55.478 56.048 -0.016 0.000 1.159 191 H CB 2.556 32.353 29.762 0.059 0.000 1.757 191 H HN -0.267 nan 8.280 nan 0.000 0.546 192 V N 4.463 124.500 119.914 0.204 0.000 2.398 192 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 192 V C 0.584 176.779 176.094 0.169 0.000 1.026 192 V CA -0.726 61.672 62.300 0.163 0.000 0.868 192 V CB 1.439 33.322 31.823 0.100 0.000 0.982 192 V HN 0.559 nan 8.190 nan 0.000 0.443 193 I N 1.043 121.704 120.570 0.151 0.000 2.436 193 I HA 0.636 4.806 4.170 -0.000 0.000 0.289 193 I C 0.454 176.607 176.117 0.060 0.000 1.010 193 I CA -0.486 60.873 61.300 0.098 0.000 1.098 193 I CB 2.273 40.316 38.000 0.071 0.000 1.266 193 I HN 0.612 nan 8.210 nan 0.000 0.434 194 E N 3.690 123.916 120.200 0.042 0.000 2.290 194 E HA 0.195 4.544 4.350 -0.000 0.000 0.197 194 E C 0.062 176.673 176.600 0.018 0.000 0.948 194 E CA 0.211 56.630 56.400 0.032 0.000 0.895 194 E CB 0.696 30.414 29.700 0.030 0.000 0.865 194 E HN 0.682 nan 8.360 nan 0.000 0.486 195 S N 0.100 115.805 115.700 0.009 0.000 2.595 195 S HA 0.364 4.834 4.470 -0.000 0.000 0.281 195 S C 0.338 174.928 174.600 -0.018 0.000 1.117 195 S CA -0.788 57.410 58.200 -0.002 0.000 0.873 195 S CB 3.038 66.238 63.200 -0.001 0.000 1.108 195 S HN 0.019 nan 8.310 nan 0.000 0.477 196 R N 0.930 121.415 120.500 -0.025 0.000 2.093 196 R HA 0.012 4.352 4.340 -0.000 0.000 0.224 196 R C 1.428 177.703 176.300 -0.041 0.000 1.101 196 R CA 1.223 57.297 56.100 -0.044 0.000 0.979 196 R CB -0.072 30.199 30.300 -0.047 0.000 0.877 196 R HN 0.765 nan 8.270 nan 0.000 0.441 197 E N 0.740 120.924 120.200 -0.027 0.000 2.031 197 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 197 E C 0.995 177.582 176.600 -0.021 0.000 0.994 197 E CA 0.781 57.167 56.400 -0.023 0.000 0.800 197 E CB -0.219 29.472 29.700 -0.015 0.000 0.752 197 E HN 0.351 nan 8.360 nan 0.000 0.447 198 A N 0.000 122.810 122.820 -0.016 0.000 2.254 198 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 198 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 198 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486