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 1g4e_1_A DATA FIRST_RESID 10 DATA SEQUENCE HGIRMTRISR EMMKELLSVY FIMGSNNTKA DPVTVVQKAL KGGATLYQFR DATA SEQUENCE EKGGDALTGE ARIKFAEKAQ AACREAGVPF IVNDDVELAL NLKADGIHIG DATA SEQUENCE QXXANAKEVR AAIGDMILGV AAHTMSEVKQ AEEDGADYVG LGPIYPTXXX DATA SEQUENCE XXTRAVQGVS LIEAVRRQGI SIPIVGIGGI TIDNAAPVIQ AGADGVSMIS DATA SEQUENCE AISQAEDPES AARKFREEIQ TYKTGR 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.342 175.328 0.023 0.000 0.993 10 H CA 0.000 56.062 56.048 0.023 0.000 1.023 10 H CB 0.000 29.782 29.762 0.033 0.000 1.292 11 G N 1.138 109.990 108.800 0.087 0.000 2.736 11 G HA2 0.523 4.483 3.960 0.001 0.000 0.229 11 G HA3 0.523 4.483 3.960 0.001 0.000 0.229 11 G C 0.198 175.137 174.900 0.064 0.000 1.380 11 G CA -0.911 44.226 45.100 0.062 0.000 1.040 11 G HN 0.400 nan 8.290 nan 0.000 0.568 12 I N 1.456 122.052 120.570 0.043 0.000 2.505 12 I HA 0.107 4.277 4.170 0.001 0.000 0.287 12 I C 0.621 176.761 176.117 0.037 0.000 1.104 12 I CA 0.099 61.422 61.300 0.039 0.000 1.387 12 I CB 0.374 38.390 38.000 0.026 0.000 1.404 12 I HN 0.195 nan 8.210 nan 0.000 0.528 13 R N 6.694 127.220 120.500 0.043 0.000 2.438 13 R HA 0.252 4.592 4.340 0.001 0.000 0.287 13 R C 0.337 176.654 176.300 0.027 0.000 1.077 13 R CA -0.376 55.748 56.100 0.039 0.000 1.034 13 R CB 1.007 31.335 30.300 0.048 0.000 0.993 13 R HN 0.586 nan 8.270 nan 0.000 0.459 14 M N 1.011 120.624 119.600 0.022 0.000 2.313 14 M HA 0.078 4.558 4.480 0.001 0.000 0.273 14 M C 0.064 176.373 176.300 0.015 0.000 1.049 14 M CA 0.323 55.633 55.300 0.016 0.000 1.004 14 M CB 0.252 32.859 32.600 0.012 0.000 1.461 14 M HN 0.692 nan 8.290 nan 0.000 0.514 15 T N -1.765 112.800 114.554 0.018 0.000 2.853 15 T HA 0.584 4.935 4.350 0.001 0.000 0.311 15 T C -0.175 174.538 174.700 0.022 0.000 1.307 15 T CA -0.987 61.123 62.100 0.017 0.000 1.019 15 T CB 2.378 71.255 68.868 0.015 0.000 1.264 15 T HN 0.012 nan 8.240 nan 0.000 0.497 16 R N 1.139 121.651 120.500 0.019 0.000 2.623 16 R HA 0.284 4.624 4.340 0.001 0.000 0.271 16 R C 0.486 176.803 176.300 0.029 0.000 1.043 16 R CA -0.511 55.602 56.100 0.022 0.000 1.083 16 R CB 0.298 30.608 30.300 0.016 0.000 0.974 16 R HN 0.796 nan 8.270 nan 0.000 0.436 17 I N 1.745 122.338 120.570 0.038 0.000 2.752 17 I HA -0.116 4.054 4.170 0.001 0.000 0.287 17 I C 0.667 176.806 176.117 0.038 0.000 1.188 17 I CA 0.424 61.751 61.300 0.045 0.000 1.427 17 I CB 0.685 38.719 38.000 0.056 0.000 1.365 17 I HN 0.708 nan 8.210 nan 0.000 0.585 18 S N 6.867 122.588 115.700 0.035 0.000 2.585 18 S HA 0.232 4.703 4.470 0.001 0.000 0.273 18 S C 1.068 175.686 174.600 0.031 0.000 1.339 18 S CA -0.476 57.741 58.200 0.029 0.000 1.028 18 S CB 1.392 64.606 63.200 0.024 0.000 0.906 18 S HN 0.769 nan 8.310 nan 0.000 0.528 19 R N 0.916 121.432 120.500 0.028 0.000 2.096 19 R HA -0.117 4.223 4.340 0.001 0.000 0.235 19 R C 2.350 178.665 176.300 0.025 0.000 1.127 19 R CA 1.675 57.793 56.100 0.030 0.000 0.968 19 R CB -0.396 29.920 30.300 0.027 0.000 0.861 19 R HN 0.934 nan 8.270 nan 0.000 0.440 20 E N 0.904 121.117 120.200 0.021 0.000 2.051 20 E HA -0.244 4.106 4.350 0.001 0.000 0.192 20 E C 2.018 178.629 176.600 0.018 0.000 0.991 20 E CA 1.289 57.700 56.400 0.018 0.000 0.799 20 E CB -0.016 29.694 29.700 0.017 0.000 0.748 20 E HN 0.226 nan 8.360 nan 0.000 0.449 21 M N -0.173 119.442 119.600 0.024 0.000 2.132 21 M HA -0.150 4.331 4.480 0.001 0.000 0.263 21 M C 2.278 178.588 176.300 0.017 0.000 1.065 21 M CA 1.257 56.576 55.300 0.032 0.000 1.122 21 M CB -0.001 32.630 32.600 0.051 0.000 1.365 21 M HN 0.227 nan 8.290 nan 0.000 0.411 22 M N 0.845 120.453 119.600 0.013 0.000 2.117 22 M HA -0.194 4.287 4.480 0.001 0.000 0.262 22 M C 1.749 178.019 176.300 -0.050 0.000 1.065 22 M CA 1.980 57.272 55.300 -0.015 0.000 1.114 22 M CB -0.293 32.325 32.600 0.030 0.000 1.361 22 M HN 0.122 nan 8.290 nan 0.000 0.408 23 K N -0.365 120.024 120.400 -0.017 0.000 2.147 23 K HA -0.159 4.161 4.320 0.001 0.000 0.205 23 K C 1.857 178.440 176.600 -0.028 0.000 1.049 23 K CA 1.686 57.961 56.287 -0.020 0.000 0.936 23 K CB -0.236 32.267 32.500 0.005 0.000 0.722 23 K HN 0.555 nan 8.250 nan 0.000 0.446 24 E N 0.824 121.013 120.200 -0.017 0.000 2.107 24 E HA -0.115 4.236 4.350 0.001 0.000 0.191 24 E C 2.030 178.609 176.600 -0.035 0.000 0.982 24 E CA 0.700 57.094 56.400 -0.009 0.000 0.809 24 E CB -0.051 29.655 29.700 0.011 0.000 0.756 24 E HN 0.238 nan 8.360 nan 0.000 0.459 25 L N 0.792 121.973 121.223 -0.070 0.000 2.131 25 L HA -0.152 4.189 4.340 0.001 0.000 0.210 25 L C 2.298 179.036 176.870 -0.220 0.000 1.092 25 L CA 0.745 55.504 54.840 -0.135 0.000 0.759 25 L CB -0.263 41.683 42.059 -0.188 0.000 0.903 25 L HN 0.164 nan 8.230 nan 0.000 0.435 26 L N -1.208 119.878 121.223 -0.230 0.000 2.465 26 L HA -0.099 4.241 4.340 0.001 0.000 0.224 26 L C 2.523 179.339 176.870 -0.089 0.000 1.145 26 L CA 0.037 54.727 54.840 -0.250 0.000 0.834 26 L CB -0.438 41.487 42.059 -0.224 0.000 0.944 26 L HN 0.196 nan 8.230 nan 0.000 0.451 27 S N -0.104 115.569 115.700 -0.045 0.000 2.401 27 S HA -0.179 4.291 4.470 0.001 0.000 0.236 27 S C 0.971 175.588 174.600 0.028 0.000 1.058 27 S CA 1.247 59.454 58.200 0.011 0.000 1.151 27 S CB -0.170 63.046 63.200 0.027 0.000 1.049 27 S HN 0.201 nan 8.310 nan 0.000 0.432 28 V N 1.620 121.550 119.914 0.026 0.000 2.327 28 V HA 0.283 4.403 4.120 0.001 0.000 0.272 28 V C -1.273 174.870 176.094 0.082 0.000 1.019 28 V CA -0.645 61.663 62.300 0.014 0.000 0.814 28 V CB 0.839 32.680 31.823 0.030 0.000 1.040 28 V HN 0.438 nan 8.190 nan 0.000 0.440 29 Y N 5.819 126.064 120.300 -0.091 0.000 2.594 29 Y HA 0.475 5.025 4.550 0.000 0.000 0.342 29 Y C -0.556 175.343 175.900 -0.001 0.000 1.010 29 Y CA -2.165 55.893 58.100 -0.070 0.000 1.270 29 Y CB 0.773 39.139 38.460 -0.156 0.000 1.125 29 Y HN 0.533 nan 8.280 nan 0.000 0.513 30 F N 7.056 127.087 119.950 0.134 0.000 2.438 30 F HA 0.476 5.003 4.527 0.000 0.000 0.356 30 F C -0.753 175.014 175.800 -0.055 0.000 1.099 30 F CA -1.358 56.661 58.000 0.032 0.000 1.185 30 F CB 0.307 39.402 39.000 0.159 0.000 1.115 30 F HN 0.326 nan 8.300 nan 0.000 0.526 31 I N 7.898 128.131 120.570 -0.563 0.000 2.404 31 I HA 0.465 4.635 4.170 0.001 0.000 0.293 31 I C -0.383 175.255 176.117 -0.799 0.000 0.992 31 I CA -0.496 60.367 61.300 -0.728 0.000 1.149 31 I CB 1.683 39.326 38.000 -0.595 0.000 1.315 31 I HN 0.617 nan 8.210 nan 0.000 0.446 32 M N 4.086 123.297 119.600 -0.649 0.000 2.490 32 M HA 0.607 5.087 4.480 0.001 0.000 0.286 32 M C -1.494 174.699 176.300 -0.178 0.000 1.185 32 M CA -0.349 54.721 55.300 -0.383 0.000 0.912 32 M CB 2.642 34.981 32.600 -0.435 0.000 1.744 32 M HN 0.705 nan 8.290 nan 0.000 0.494 33 G N 0.138 108.885 108.800 -0.088 0.000 2.658 33 G HA2 0.467 4.428 3.960 0.001 0.000 0.292 33 G HA3 0.467 4.428 3.960 0.001 0.000 0.292 33 G C 0.430 175.391 174.900 0.103 0.000 1.320 33 G CA 0.018 45.106 45.100 -0.019 0.000 0.933 33 G HN 0.855 nan 8.290 nan 0.000 0.476 34 S N -0.869 114.902 115.700 0.118 0.000 2.419 34 S HA -0.181 4.289 4.470 0.001 0.000 0.233 34 S C 1.542 176.121 174.600 -0.035 0.000 1.016 34 S CA 1.598 59.763 58.200 -0.059 0.000 0.974 34 S CB -0.601 62.464 63.200 -0.226 0.000 0.786 34 S HN 0.780 nan 8.310 nan 0.000 0.492 35 N N 0.697 119.385 118.700 -0.020 0.000 2.461 35 N HA 0.079 4.819 4.740 0.001 0.000 0.188 35 N C 0.709 176.214 175.510 -0.007 0.000 1.134 35 N CA 0.375 53.414 53.050 -0.018 0.000 0.878 35 N CB -0.465 38.009 38.487 -0.022 0.000 0.972 35 N HN 0.530 nan 8.380 nan 0.000 0.456 36 N N -0.500 118.202 118.700 0.004 0.000 2.280 36 N HA 0.022 4.762 4.740 0.001 0.000 0.192 36 N C -0.541 175.000 175.510 0.052 0.000 1.109 36 N CA 0.139 53.201 53.050 0.020 0.000 0.855 36 N CB 0.915 39.407 38.487 0.008 0.000 0.974 36 N HN 0.090 nan 8.380 nan 0.000 0.482 37 T N -0.904 113.677 114.554 0.046 0.000 2.894 37 T HA 0.181 4.531 4.350 0.001 0.000 0.309 37 T C -0.304 174.413 174.700 0.027 0.000 1.208 37 T CA -0.720 61.413 62.100 0.056 0.000 1.016 37 T CB 1.803 70.727 68.868 0.092 0.000 1.192 37 T HN -0.083 nan 8.240 nan 0.000 0.491 38 K N 1.572 121.988 120.400 0.026 0.000 2.393 38 K HA 0.498 4.818 4.320 0.001 0.000 0.193 38 K C 0.768 177.374 176.600 0.009 0.000 1.026 38 K CA 0.034 56.328 56.287 0.012 0.000 1.064 38 K CB 0.047 32.554 32.500 0.012 0.000 0.833 38 K HN 0.609 nan 8.250 nan 0.000 0.521 39 A N 1.004 123.836 122.820 0.020 0.000 2.336 39 A HA 0.169 4.490 4.320 0.001 0.000 0.291 39 A C -0.885 176.703 177.584 0.008 0.000 1.266 39 A CA -0.453 51.594 52.037 0.018 0.000 0.891 39 A CB 0.278 19.298 19.000 0.032 0.000 1.366 39 A HN 0.345 nan 8.150 nan 0.000 0.507 40 D N -0.546 119.859 120.400 0.008 0.000 2.358 40 D HA 0.324 4.964 4.640 0.001 0.000 0.258 40 D C -1.756 174.552 176.300 0.014 0.000 1.223 40 D CA -1.248 52.747 54.000 -0.007 0.000 0.886 40 D CB 0.861 41.662 40.800 0.002 0.000 1.120 40 D HN 0.058 nan 8.370 nan 0.000 0.482 41 P HA -0.246 nan 4.420 nan 0.000 0.216 41 P C 1.442 178.860 177.300 0.195 0.000 1.167 41 P CA 0.820 63.939 63.100 0.031 0.000 0.914 41 P CB 0.159 31.676 31.700 -0.306 0.000 0.793 42 V N -0.799 119.236 119.914 0.202 0.000 2.407 42 V HA -0.250 3.870 4.120 0.001 0.000 0.248 42 V C 2.301 178.476 176.094 0.134 0.000 1.055 42 V CA 2.558 65.006 62.300 0.247 0.000 1.049 42 V CB -1.803 30.150 31.823 0.217 0.000 0.662 42 V HN 0.229 nan 8.190 nan 0.000 0.455 43 T N -0.074 114.536 114.554 0.093 0.000 2.788 43 T HA -0.159 4.191 4.350 0.001 0.000 0.268 43 T C 1.940 176.684 174.700 0.074 0.000 1.044 43 T CA 1.603 63.742 62.100 0.065 0.000 1.139 43 T CB -0.208 68.686 68.868 0.044 0.000 0.867 43 T HN 0.311 nan 8.240 nan 0.000 0.454 44 V N 1.184 121.162 119.914 0.107 0.000 2.343 44 V HA -0.133 3.987 4.120 0.001 0.000 0.247 44 V C 2.647 178.839 176.094 0.163 0.000 1.051 44 V CA 1.221 63.599 62.300 0.131 0.000 1.036 44 V CB -0.660 31.280 31.823 0.194 0.000 0.654 44 V HN 0.320 nan 8.190 nan 0.000 0.451 45 V N -0.351 119.681 119.914 0.197 0.000 2.343 45 V HA -0.315 3.805 4.120 0.001 0.000 0.247 45 V C 2.458 178.580 176.094 0.046 0.000 1.051 45 V CA 2.020 64.405 62.300 0.142 0.000 1.036 45 V CB -0.752 31.026 31.823 -0.075 0.000 0.654 45 V HN 0.584 nan 8.190 nan 0.000 0.451 46 Q N -0.155 119.667 119.800 0.038 0.000 2.096 46 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 46 Q C 2.347 178.355 176.000 0.014 0.000 0.982 46 Q CA 1.634 57.449 55.803 0.020 0.000 0.850 46 Q CB -0.230 28.523 28.738 0.025 0.000 0.901 46 Q HN 0.609 nan 8.270 nan 0.000 0.422 47 K N 0.328 120.735 120.400 0.012 0.000 2.057 47 K HA -0.081 4.239 4.320 0.001 0.000 0.206 47 K C 2.136 178.711 176.600 -0.041 0.000 1.050 47 K CA 1.050 57.333 56.287 -0.008 0.000 0.935 47 K CB -0.157 32.339 32.500 -0.007 0.000 0.715 47 K HN 0.134 nan 8.250 nan 0.000 0.439 48 A N 1.450 124.220 122.820 -0.083 0.000 1.902 48 A HA -0.136 4.185 4.320 0.001 0.000 0.217 48 A C 2.119 179.667 177.584 -0.059 0.000 1.181 48 A CA 1.291 53.216 52.037 -0.187 0.000 0.623 48 A CB -0.625 18.092 19.000 -0.471 0.000 0.818 48 A HN 0.149 nan 8.150 nan 0.000 0.443 49 L N -0.768 120.457 121.223 0.004 0.000 2.056 49 L HA -0.157 4.184 4.340 0.001 0.000 0.207 49 L C 2.603 179.488 176.870 0.024 0.000 1.078 49 L CA 1.790 56.652 54.840 0.037 0.000 0.749 49 L CB -0.396 41.689 42.059 0.044 0.000 0.901 49 L HN 0.437 nan 8.230 nan 0.000 0.433 50 K N 0.392 120.799 120.400 0.012 0.000 2.097 50 K HA -0.143 4.177 4.320 0.001 0.000 0.206 50 K C 1.995 178.602 176.600 0.011 0.000 1.049 50 K CA 1.381 57.675 56.287 0.012 0.000 0.933 50 K CB -0.222 32.283 32.500 0.007 0.000 0.717 50 K HN 0.340 nan 8.250 nan 0.000 0.442 51 G N -0.742 108.059 108.800 0.002 0.000 2.448 51 G HA2 -0.014 3.946 3.960 0.001 0.000 0.218 51 G HA3 -0.014 3.946 3.960 0.001 0.000 0.218 51 G C 0.916 175.831 174.900 0.024 0.000 1.135 51 G CA 0.803 45.908 45.100 0.007 0.000 0.784 51 G HN 0.538 nan 8.290 nan 0.000 0.543 52 G N -1.744 107.073 108.800 0.028 0.000 2.870 52 G HA2 0.296 4.257 3.960 0.001 0.000 0.216 52 G HA3 0.296 4.257 3.960 0.001 0.000 0.216 52 G C 0.360 175.292 174.900 0.054 0.000 0.973 52 G CA 0.103 45.230 45.100 0.045 0.000 0.807 52 G HN 1.048 nan 8.290 nan 0.000 0.573 53 A N 1.002 123.852 122.820 0.049 0.000 2.540 53 A HA 0.526 4.846 4.320 0.001 0.000 0.239 53 A C 1.630 179.268 177.584 0.090 0.000 1.061 53 A CA 1.671 53.756 52.037 0.079 0.000 0.758 53 A CB 0.233 19.308 19.000 0.125 0.000 0.991 53 A HN 1.326 nan 8.150 nan 0.000 0.502 54 T N 0.007 114.605 114.554 0.073 0.000 3.044 54 T HA 0.406 4.756 4.350 0.001 0.000 0.250 54 T C 0.152 174.852 174.700 -0.001 0.000 1.081 54 T CA 0.470 62.592 62.100 0.036 0.000 1.040 54 T CB -0.202 68.670 68.868 0.006 0.000 0.962 54 T HN 0.677 nan 8.240 nan 0.000 0.506 55 L N 0.199 121.441 121.223 0.033 0.000 2.506 55 L HA 0.671 5.012 4.340 0.001 0.000 0.257 55 L C -2.249 174.777 176.870 0.261 0.000 0.964 55 L CA -1.339 53.479 54.840 -0.037 0.000 0.836 55 L CB 2.288 44.056 42.059 -0.485 0.000 1.384 55 L HN 0.264 nan 8.230 nan 0.000 0.410 56 Y N 2.602 122.986 120.300 0.141 0.000 2.442 56 Y HA 0.620 5.171 4.550 0.000 0.000 0.344 56 Y C -1.231 174.742 175.900 0.122 0.000 0.976 56 Y CA -0.449 57.773 58.100 0.202 0.000 1.040 56 Y CB 1.712 40.293 38.460 0.202 0.000 1.228 56 Y HN 0.725 nan 8.280 nan 0.000 0.451 57 Q N 6.630 125.878 119.800 -0.919 0.000 2.333 57 Q HA 0.319 4.659 4.340 0.001 0.000 0.268 57 Q C -1.808 173.429 176.000 -1.271 0.000 1.007 57 Q CA -0.917 54.369 55.803 -0.862 0.000 0.810 57 Q CB 1.025 29.429 28.738 -0.556 0.000 1.264 57 Q HN 0.742 nan 8.270 nan 0.000 0.452 58 F N 4.554 123.848 119.950 -1.093 0.000 2.434 58 F HA 0.285 4.812 4.527 0.000 0.000 0.358 58 F C -0.431 175.134 175.800 -0.392 0.000 1.136 58 F CA -0.118 57.510 58.000 -0.620 0.000 1.157 58 F CB 0.411 39.148 39.000 -0.438 0.000 1.167 58 F HN 0.483 nan 8.300 nan 0.000 0.539 59 R N 5.242 125.320 120.500 -0.704 0.000 2.415 59 R HA 0.250 4.591 4.340 0.001 0.000 0.292 59 R C -1.331 174.650 176.300 -0.531 0.000 1.295 59 R CA -0.488 55.307 56.100 -0.508 0.000 1.137 59 R CB 0.532 30.607 30.300 -0.375 0.000 1.135 59 R HN 0.615 nan 8.270 nan 0.000 0.560 60 E N 4.822 124.675 120.200 -0.578 0.000 2.346 60 E HA 0.233 4.584 4.350 0.001 0.000 0.239 60 E C -1.585 174.934 176.600 -0.136 0.000 0.943 60 E CA -0.455 55.731 56.400 -0.357 0.000 0.751 60 E CB 0.537 29.972 29.700 -0.443 0.000 1.241 60 E HN 0.584 nan 8.360 nan 0.000 0.423 61 K N 1.757 122.100 120.400 -0.096 0.000 2.607 61 K HA 0.762 5.082 4.320 0.001 0.000 0.287 61 K C -0.016 176.562 176.600 -0.038 0.000 0.996 61 K CA -0.772 55.487 56.287 -0.046 0.000 0.876 61 K CB 0.781 33.252 32.500 -0.047 0.000 1.496 61 K HN 0.560 nan 8.250 nan 0.000 0.415 62 G N 0.055 108.843 108.800 -0.021 0.000 2.894 62 G HA2 0.142 4.102 3.960 0.001 0.000 0.247 62 G HA3 0.142 4.102 3.960 0.001 0.000 0.247 62 G C 0.660 175.550 174.900 -0.016 0.000 1.442 62 G CA 0.386 45.475 45.100 -0.018 0.000 0.897 62 G HN 1.830 nan 8.290 nan 0.000 0.550 63 G N -0.401 108.391 108.800 -0.013 0.000 2.652 63 G HA2 -0.265 3.695 3.960 0.001 0.000 0.318 63 G HA3 -0.265 3.695 3.960 0.001 0.000 0.318 63 G C 0.603 175.499 174.900 -0.007 0.000 1.295 63 G CA 1.118 46.212 45.100 -0.011 0.000 0.999 63 G HN 1.544 nan 8.290 nan 0.000 0.548 64 D N 2.159 122.554 120.400 -0.009 0.000 2.460 64 D HA 0.482 5.122 4.640 0.001 0.000 0.229 64 D C 1.204 177.500 176.300 -0.006 0.000 1.170 64 D CA 0.694 54.690 54.000 -0.006 0.000 0.827 64 D CB -0.114 40.680 40.800 -0.009 0.000 0.973 64 D HN 0.781 nan 8.370 nan 0.000 0.496 65 A N 0.489 123.308 122.820 -0.003 0.000 2.448 65 A HA 0.253 4.573 4.320 0.001 0.000 0.239 65 A C 0.635 178.236 177.584 0.028 0.000 1.080 65 A CA -0.231 51.809 52.037 0.006 0.000 0.779 65 A CB 0.403 19.402 19.000 -0.001 0.000 1.026 65 A HN 0.275 nan 8.150 nan 0.000 0.499 66 L N 0.923 122.181 121.223 0.058 0.000 2.467 66 L HA 0.372 4.712 4.340 0.001 0.000 0.270 66 L C 1.080 178.012 176.870 0.102 0.000 1.205 66 L CA 0.156 55.046 54.840 0.084 0.000 0.828 66 L CB 0.559 42.701 42.059 0.138 0.000 1.101 66 L HN 0.976 nan 8.230 nan 0.000 0.479 67 T N -1.377 113.230 114.554 0.088 0.000 2.864 67 T HA 0.723 5.073 4.350 0.001 0.000 0.289 67 T C 0.364 175.116 174.700 0.086 0.000 1.082 67 T CA -0.177 61.973 62.100 0.083 0.000 1.009 67 T CB 1.622 70.523 68.868 0.054 0.000 1.234 67 T HN 0.993 nan 8.240 nan 0.000 0.526 68 G N 0.848 109.694 108.800 0.076 0.000 2.614 68 G HA2 -0.369 3.591 3.960 0.001 0.000 0.303 68 G HA3 -0.369 3.591 3.960 0.001 0.000 0.303 68 G C 0.737 175.684 174.900 0.078 0.000 1.270 68 G CA 1.005 46.145 45.100 0.067 0.000 0.988 68 G HN 1.176 nan 8.290 nan 0.000 0.551 69 E N 0.371 120.609 120.200 0.063 0.000 2.153 69 E HA -0.000 4.350 4.350 0.001 0.000 0.194 69 E C 2.912 179.562 176.600 0.083 0.000 0.988 69 E CA 1.766 58.203 56.400 0.062 0.000 0.811 69 E CB -0.441 29.286 29.700 0.044 0.000 0.746 69 E HN 0.835 nan 8.360 nan 0.000 0.466 70 A N 1.412 124.286 122.820 0.090 0.000 1.902 70 A HA -0.205 4.115 4.320 0.001 0.000 0.217 70 A C 2.173 179.871 177.584 0.190 0.000 1.181 70 A CA 1.600 53.703 52.037 0.111 0.000 0.623 70 A CB -0.534 18.516 19.000 0.083 0.000 0.818 70 A HN 0.248 nan 8.150 nan 0.000 0.443 71 R N -0.219 120.407 120.500 0.209 0.000 2.075 71 R HA -0.033 4.308 4.340 0.001 0.000 0.232 71 R C 1.878 178.360 176.300 0.302 0.000 1.126 71 R CA 1.614 57.914 56.100 0.334 0.000 0.963 71 R CB -0.390 30.076 30.300 0.276 0.000 0.858 71 R HN 0.523 nan 8.270 nan 0.000 0.435 72 I N 1.015 121.684 120.570 0.165 0.000 2.226 72 I HA -0.261 3.910 4.170 0.001 0.000 0.245 72 I C 2.142 178.282 176.117 0.037 0.000 1.100 72 I CA 1.116 62.458 61.300 0.070 0.000 1.374 72 I CB -0.218 37.810 38.000 0.047 0.000 1.057 72 I HN 0.115 nan 8.210 nan 0.000 0.413 73 K N 0.374 120.829 120.400 0.091 0.000 2.097 73 K HA -0.171 4.149 4.320 0.001 0.000 0.205 73 K C 2.067 178.754 176.600 0.146 0.000 1.050 73 K CA 1.330 57.666 56.287 0.082 0.000 0.938 73 K CB -0.642 31.911 32.500 0.088 0.000 0.718 73 K HN 0.226 nan 8.250 nan 0.000 0.442 74 F N 2.026 122.015 119.950 0.065 0.000 2.134 74 F HA -0.123 4.404 4.527 0.001 0.000 0.299 74 F C 2.092 177.921 175.800 0.048 0.000 1.097 74 F CA 1.087 59.163 58.000 0.127 0.000 1.264 74 F CB -0.791 38.365 39.000 0.260 0.000 1.001 74 F HN -0.011 nan 8.300 nan 0.000 0.479 75 A N 0.444 123.055 122.820 -0.348 0.000 1.908 75 A HA -0.223 4.098 4.320 0.001 0.000 0.218 75 A C 2.165 179.409 177.584 -0.566 0.000 1.181 75 A CA 1.885 53.342 52.037 -0.966 0.000 0.627 75 A CB -0.974 17.438 19.000 -0.980 0.000 0.818 75 A HN 0.573 nan 8.150 nan 0.000 0.445 76 E N -0.164 119.844 120.200 -0.320 0.000 2.085 76 E HA -0.214 4.136 4.350 0.001 0.000 0.194 76 E C 2.059 178.515 176.600 -0.239 0.000 0.994 76 E CA 1.484 57.720 56.400 -0.274 0.000 0.801 76 E CB -0.187 29.429 29.700 -0.140 0.000 0.743 76 E HN 0.616 nan 8.360 nan 0.000 0.453 77 K N 0.436 120.767 120.400 -0.115 0.000 2.103 77 K HA -0.039 4.282 4.320 0.001 0.000 0.204 77 K C 2.191 178.746 176.600 -0.075 0.000 1.052 77 K CA 0.920 57.184 56.287 -0.039 0.000 0.945 77 K CB -0.050 32.508 32.500 0.096 0.000 0.722 77 K HN 0.036 nan 8.250 nan 0.000 0.443 78 A N 1.446 124.193 122.820 -0.121 0.000 1.930 78 A HA -0.227 4.093 4.320 0.001 0.000 0.217 78 A C 2.143 179.601 177.584 -0.209 0.000 1.175 78 A CA 1.372 53.354 52.037 -0.092 0.000 0.627 78 A CB -0.458 18.556 19.000 0.024 0.000 0.815 78 A HN 0.346 nan 8.150 nan 0.000 0.443 79 Q N -0.472 118.947 119.800 -0.635 0.000 2.084 79 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 79 Q C 2.143 177.916 176.000 -0.378 0.000 0.978 79 Q CA 1.522 56.755 55.803 -0.950 0.000 0.844 79 Q CB -0.342 27.569 28.738 -1.378 0.000 0.898 79 Q HN 0.592 nan 8.270 nan 0.000 0.426 80 A N 0.707 123.367 122.820 -0.267 0.000 1.933 80 A HA -0.112 4.209 4.320 0.001 0.000 0.218 80 A C 2.267 179.801 177.584 -0.083 0.000 1.175 80 A CA 1.606 53.559 52.037 -0.141 0.000 0.628 80 A CB -0.917 18.021 19.000 -0.102 0.000 0.814 80 A HN 0.560 nan 8.150 nan 0.000 0.444 81 A N -0.993 121.782 122.820 -0.075 0.000 1.902 81 A HA -0.168 4.152 4.320 0.001 0.000 0.217 81 A C 2.301 179.877 177.584 -0.013 0.000 1.181 81 A CA 1.677 53.693 52.037 -0.035 0.000 0.623 81 A CB -1.249 17.730 19.000 -0.035 0.000 0.818 81 A HN 0.597 nan 8.150 nan 0.000 0.443 82 C N -1.192 118.106 119.300 -0.003 0.000 2.429 82 C HA -0.039 4.422 4.460 0.001 0.000 0.277 82 C C 2.798 177.820 174.990 0.054 0.000 1.262 82 C CA 1.328 60.388 59.018 0.069 0.000 1.733 82 C CB -1.167 26.685 27.740 0.187 0.000 2.010 82 C HN 0.757 nan 8.230 nan 0.000 0.483 83 R N 1.809 122.315 120.500 0.010 0.000 2.091 83 R HA -0.121 4.220 4.340 0.001 0.000 0.238 83 R C 2.052 178.365 176.300 0.022 0.000 1.136 83 R CA 1.775 57.885 56.100 0.016 0.000 0.959 83 R CB -0.869 29.417 30.300 -0.022 0.000 0.856 83 R HN 0.517 nan 8.270 nan 0.000 0.437 84 E N -0.436 119.769 120.200 0.008 0.000 2.204 84 E HA -0.104 4.246 4.350 0.001 0.000 0.195 84 E C 1.252 177.866 176.600 0.024 0.000 0.990 84 E CA 1.280 57.687 56.400 0.011 0.000 0.821 84 E CB 0.012 29.714 29.700 0.003 0.000 0.750 84 E HN 0.485 nan 8.360 nan 0.000 0.477 85 A N -0.430 122.411 122.820 0.036 0.000 2.195 85 A HA 0.259 4.580 4.320 0.001 0.000 0.210 85 A C 1.545 179.168 177.584 0.064 0.000 1.165 85 A CA 0.976 53.040 52.037 0.046 0.000 0.806 85 A CB 0.041 19.071 19.000 0.050 0.000 0.847 85 A HN 0.292 nan 8.150 nan 0.000 0.482 86 G N -1.005 107.842 108.800 0.078 0.000 2.182 86 G HA2 -0.148 3.813 3.960 0.001 0.000 0.248 86 G HA3 -0.148 3.813 3.960 0.001 0.000 0.248 86 G C -0.036 174.971 174.900 0.179 0.000 1.042 86 G CA 0.272 45.441 45.100 0.116 0.000 0.775 86 G HN 0.841 nan 8.290 nan 0.000 0.501 87 V N 0.468 120.467 119.914 0.141 0.000 2.581 87 V HA 0.577 4.697 4.120 0.001 0.000 0.303 87 V C -1.806 174.324 176.094 0.060 0.000 1.041 87 V CA -1.878 60.484 62.300 0.104 0.000 0.907 87 V CB 2.198 34.087 31.823 0.110 0.000 0.994 87 V HN 0.104 nan 8.190 nan 0.000 0.442 88 P HA 0.182 nan 4.420 nan 0.000 0.271 88 P C -1.136 176.232 177.300 0.114 0.000 1.218 88 P CA -0.070 62.957 63.100 -0.121 0.000 0.780 88 P CB 0.322 31.798 31.700 -0.374 0.000 0.901 89 F N 4.150 124.106 119.950 0.011 0.000 2.402 89 F HA 0.445 4.972 4.527 0.001 0.000 0.355 89 F C -0.965 174.863 175.800 0.047 0.000 1.123 89 F CA -0.744 57.310 58.000 0.091 0.000 1.021 89 F CB 0.389 39.434 39.000 0.075 0.000 1.160 89 F HN 0.062 nan 8.300 nan 0.000 0.451 90 I N 7.067 127.401 120.570 -0.394 0.000 2.412 90 I HA 0.381 4.551 4.170 0.001 0.000 0.296 90 I C -0.521 175.284 176.117 -0.520 0.000 0.987 90 I CA -0.988 60.130 61.300 -0.302 0.000 1.180 90 I CB 1.505 39.473 38.000 -0.054 0.000 1.340 90 I HN 0.236 nan 8.210 nan 0.000 0.455 91 V N 5.256 124.995 119.914 -0.292 0.000 2.483 91 V HA 0.275 4.395 4.120 0.001 0.000 0.295 91 V C 0.198 176.258 176.094 -0.057 0.000 1.035 91 V CA -0.839 61.350 62.300 -0.184 0.000 0.896 91 V CB 1.841 33.632 31.823 -0.054 0.000 0.986 91 V HN 0.761 nan 8.190 nan 0.000 0.447 92 N N 3.826 122.493 118.700 -0.055 0.000 2.430 92 N HA 0.183 4.923 4.740 0.001 0.000 0.265 92 N C 0.566 176.079 175.510 0.005 0.000 1.100 92 N CA 0.152 53.189 53.050 -0.022 0.000 0.961 92 N CB 0.512 38.936 38.487 -0.104 0.000 1.075 92 N HN 0.720 nan 8.380 nan 0.000 0.478 93 D N 0.203 120.612 120.400 0.015 0.000 2.975 93 D HA -0.273 4.367 4.640 0.001 0.000 0.168 93 D C -0.523 175.782 176.300 0.009 0.000 1.704 93 D CA 1.444 55.445 54.000 0.002 0.000 1.953 93 D CB -0.803 39.995 40.800 -0.003 0.000 1.364 93 D HN 0.657 nan 8.370 nan 0.000 0.409 94 D N 1.227 121.644 120.400 0.028 0.000 2.455 94 D HA 0.175 4.815 4.640 0.001 0.000 0.234 94 D C 1.512 177.833 176.300 0.034 0.000 1.224 94 D CA -0.006 54.018 54.000 0.040 0.000 0.999 94 D CB 0.559 41.404 40.800 0.075 0.000 1.072 94 D HN -0.015 nan 8.370 nan 0.000 0.514 95 V N 3.682 123.607 119.914 0.019 0.000 2.287 95 V HA -0.227 3.894 4.120 0.001 0.000 0.248 95 V C 2.341 178.448 176.094 0.023 0.000 1.053 95 V CA 1.391 63.700 62.300 0.015 0.000 1.027 95 V CB -0.203 31.622 31.823 0.004 0.000 0.646 95 V HN 0.473 nan 8.190 nan 0.000 0.447 96 E N -0.188 120.026 120.200 0.024 0.000 2.085 96 E HA -0.233 4.118 4.350 0.001 0.000 0.194 96 E C 2.111 178.731 176.600 0.032 0.000 0.994 96 E CA 1.261 57.676 56.400 0.025 0.000 0.801 96 E CB -0.488 29.226 29.700 0.023 0.000 0.743 96 E HN 0.486 nan 8.360 nan 0.000 0.453 97 L N 0.846 122.095 121.223 0.044 0.000 2.056 97 L HA -0.064 4.277 4.340 0.001 0.000 0.207 97 L C 2.216 179.120 176.870 0.058 0.000 1.078 97 L CA 2.023 56.894 54.840 0.052 0.000 0.749 97 L CB -0.748 41.357 42.059 0.077 0.000 0.901 97 L HN 0.044 nan 8.230 nan 0.000 0.433 98 A N -0.478 122.379 122.820 0.062 0.000 1.908 98 A HA -0.184 4.137 4.320 0.001 0.000 0.218 98 A C 2.259 179.879 177.584 0.059 0.000 1.181 98 A CA 2.117 54.198 52.037 0.073 0.000 0.627 98 A CB -0.908 18.121 19.000 0.048 0.000 0.818 98 A HN 0.508 nan 8.150 nan 0.000 0.445 99 L N -0.727 120.520 121.223 0.039 0.000 2.056 99 L HA -0.191 4.149 4.340 0.001 0.000 0.207 99 L C 2.360 179.244 176.870 0.024 0.000 1.078 99 L CA 1.616 56.473 54.840 0.029 0.000 0.749 99 L CB -0.704 41.367 42.059 0.020 0.000 0.901 99 L HN 0.496 nan 8.230 nan 0.000 0.433 100 N N 0.033 118.746 118.700 0.022 0.000 2.166 100 N HA -0.156 4.584 4.740 0.001 0.000 0.186 100 N C 1.700 177.211 175.510 0.002 0.000 1.019 100 N CA 0.931 53.988 53.050 0.011 0.000 0.856 100 N CB -0.012 38.482 38.487 0.011 0.000 0.993 100 N HN 0.284 nan 8.380 nan 0.000 0.426 101 L N 0.603 121.830 121.223 0.008 0.000 2.567 101 L HA 0.145 4.485 4.340 0.001 0.000 0.225 101 L C 0.031 176.898 176.870 -0.005 0.000 1.119 101 L CA 0.186 55.015 54.840 -0.019 0.000 0.871 101 L CB 0.005 42.044 42.059 -0.033 0.000 1.036 101 L HN 0.088 nan 8.230 nan 0.000 0.459 102 K N 0.017 120.433 120.400 0.026 0.000 3.162 102 K HA -0.162 4.159 4.320 0.001 0.000 0.268 102 K C 0.371 177.015 176.600 0.074 0.000 1.062 102 K CA 0.303 56.611 56.287 0.036 0.000 0.769 102 K CB -1.701 30.808 32.500 0.015 0.000 1.274 102 K HN 0.349 nan 8.250 nan 0.000 0.478 103 A N 0.671 123.570 122.820 0.132 0.000 2.409 103 A HA 0.051 4.371 4.320 0.001 0.000 0.246 103 A C 1.162 178.842 177.584 0.161 0.000 1.099 103 A CA 0.195 52.387 52.037 0.258 0.000 0.789 103 A CB 0.249 19.428 19.000 0.300 0.000 1.053 103 A HN 0.322 nan 8.150 nan 0.000 0.503 104 D N -0.236 120.266 120.400 0.171 0.000 2.323 104 D HA 0.245 4.885 4.640 0.001 0.000 0.209 104 D C 0.840 177.173 176.300 0.055 0.000 0.973 104 D CA 1.600 55.654 54.000 0.090 0.000 0.874 104 D CB 0.363 41.195 40.800 0.054 0.000 0.930 104 D HN 0.750 nan 8.370 nan 0.000 0.521 105 G N 0.114 108.943 108.800 0.048 0.000 2.428 105 G HA2 0.467 4.428 3.960 0.001 0.000 0.304 105 G HA3 0.467 4.428 3.960 0.001 0.000 0.304 105 G C -1.965 172.948 174.900 0.022 0.000 1.303 105 G CA -0.715 44.408 45.100 0.037 0.000 0.825 105 G HN 0.081 nan 8.290 nan 0.000 0.484 106 I N -0.662 119.925 120.570 0.029 0.000 2.802 106 I HA 0.712 4.882 4.170 0.001 0.000 0.298 106 I C -1.542 174.602 176.117 0.045 0.000 1.176 106 I CA -1.092 60.221 61.300 0.023 0.000 1.025 106 I CB 2.531 40.529 38.000 -0.004 0.000 1.243 106 I HN 0.773 nan 8.210 nan 0.000 0.424 107 H N 6.756 125.809 119.070 -0.030 0.000 2.547 107 H HA 0.697 5.253 4.556 0.000 0.000 0.342 107 H C -1.227 174.062 175.328 -0.064 0.000 1.048 107 H CA -0.541 55.484 56.048 -0.038 0.000 1.204 107 H CB 1.403 31.193 29.762 0.046 0.000 1.493 107 H HN 0.514 nan 8.280 nan 0.000 0.511 108 I N 1.982 122.287 120.570 -0.441 0.000 2.892 108 I HA 0.820 4.991 4.170 0.001 0.000 0.306 108 I C -0.073 175.871 176.117 -0.289 0.000 1.078 108 I CA -1.170 59.986 61.300 -0.240 0.000 1.032 108 I CB 2.318 40.215 38.000 -0.172 0.000 1.229 108 I HN 0.668 nan 8.210 nan 0.000 0.435 109 G N 2.098 110.828 108.800 -0.116 0.000 2.613 109 G HA2 0.446 4.406 3.960 0.001 0.000 0.303 109 G HA3 0.446 4.406 3.960 0.001 0.000 0.303 109 G C -0.596 174.259 174.900 -0.075 0.000 1.312 109 G CA -0.576 44.480 45.100 -0.074 0.000 1.036 109 G HN 0.644 nan 8.290 nan 0.000 0.513 114 N N 2.146 120.822 118.700 -0.041 0.000 2.439 114 N HA 0.466 5.206 4.740 0.001 0.000 0.249 114 N C 1.177 176.657 175.510 -0.049 0.000 1.003 114 N CA 0.150 53.175 53.050 -0.041 0.000 0.942 114 N CB 1.306 39.774 38.487 -0.031 0.000 1.115 114 N HN 0.829 nan 8.380 nan 0.000 0.505 115 A N 4.455 127.239 122.820 -0.060 0.000 1.908 115 A HA -0.175 4.145 4.320 0.001 0.000 0.218 115 A C 2.032 179.582 177.584 -0.057 0.000 1.181 115 A CA 1.316 53.310 52.037 -0.072 0.000 0.627 115 A CB -0.218 18.732 19.000 -0.084 0.000 0.818 115 A HN 0.762 nan 8.150 nan 0.000 0.445 116 K N -0.822 119.552 120.400 -0.044 0.000 2.057 116 K HA -0.178 4.143 4.320 0.001 0.000 0.207 116 K C 2.147 178.729 176.600 -0.030 0.000 1.049 116 K CA 1.560 57.826 56.287 -0.035 0.000 0.931 116 K CB -0.133 32.350 32.500 -0.028 0.000 0.714 116 K HN 0.688 nan 8.250 nan 0.000 0.440 117 E N 0.496 120.679 120.200 -0.030 0.000 2.072 117 E HA -0.151 4.200 4.350 0.001 0.000 0.191 117 E C 1.913 178.498 176.600 -0.026 0.000 0.985 117 E CA 0.860 57.245 56.400 -0.024 0.000 0.801 117 E CB 0.244 29.930 29.700 -0.022 0.000 0.750 117 E HN 0.020 nan 8.360 nan 0.000 0.452 118 V N 1.200 121.094 119.914 -0.034 0.000 2.343 118 V HA -0.249 3.871 4.120 0.001 0.000 0.247 118 V C 2.493 178.567 176.094 -0.033 0.000 1.051 118 V CA 1.953 64.232 62.300 -0.036 0.000 1.036 118 V CB -0.567 31.225 31.823 -0.052 0.000 0.654 118 V HN 0.203 nan 8.190 nan 0.000 0.451 119 R N 1.511 121.988 120.500 -0.038 0.000 2.105 119 R HA -0.116 4.224 4.340 0.001 0.000 0.239 119 R C 2.062 178.350 176.300 -0.020 0.000 1.135 119 R CA 2.067 58.148 56.100 -0.032 0.000 0.967 119 R CB -1.047 29.232 30.300 -0.035 0.000 0.861 119 R HN 0.432 nan 8.270 nan 0.000 0.442 120 A N 0.043 122.852 122.820 -0.019 0.000 1.930 120 A HA 0.064 4.384 4.320 0.001 0.000 0.217 120 A C 2.321 179.900 177.584 -0.009 0.000 1.175 120 A CA 1.589 53.618 52.037 -0.012 0.000 0.627 120 A CB -0.852 18.140 19.000 -0.012 0.000 0.815 120 A HN 0.488 nan 8.150 nan 0.000 0.443 121 A N 0.149 122.963 122.820 -0.010 0.000 2.016 121 A HA 0.127 4.447 4.320 0.001 0.000 0.217 121 A C 1.855 179.438 177.584 -0.002 0.000 1.162 121 A CA 1.173 53.207 52.037 -0.006 0.000 0.662 121 A CB -0.565 18.431 19.000 -0.007 0.000 0.812 121 A HN 0.968 nan 8.150 nan 0.000 0.450 122 I N -4.757 115.811 120.570 -0.004 0.000 3.928 122 I HA 0.474 4.645 4.170 0.001 0.000 0.335 122 I C 1.119 177.239 176.117 0.005 0.000 1.325 122 I CA 0.294 61.595 61.300 0.002 0.000 1.107 122 I CB -0.408 37.592 38.000 0.000 0.000 1.014 122 I HN 0.325 nan 8.210 nan 0.000 0.400 123 G N 2.870 111.672 108.800 0.002 0.000 2.596 123 G HA2 -0.343 3.618 3.960 0.001 0.000 0.304 123 G HA3 -0.343 3.618 3.960 0.001 0.000 0.304 123 G C 0.240 175.143 174.900 0.006 0.000 1.189 123 G CA 0.763 45.866 45.100 0.005 0.000 0.986 123 G HN 0.497 nan 8.290 nan 0.000 0.548 124 D N 1.487 121.895 120.400 0.012 0.000 2.388 124 D HA 0.290 4.930 4.640 0.001 0.000 0.221 124 D C 1.392 177.705 176.300 0.023 0.000 1.133 124 D CA 0.032 54.041 54.000 0.016 0.000 0.831 124 D CB 0.017 40.828 40.800 0.018 0.000 0.962 124 D HN 0.381 nan 8.370 nan 0.000 0.502 125 M N 0.260 119.873 119.600 0.022 0.000 2.207 125 M HA 0.139 4.619 4.480 0.001 0.000 0.311 125 M C 0.749 177.066 176.300 0.027 0.000 1.127 125 M CA 0.027 55.345 55.300 0.030 0.000 1.181 125 M CB 1.127 33.743 32.600 0.028 0.000 1.409 125 M HN -0.206 nan 8.290 nan 0.000 0.461 126 I N 1.999 122.592 120.570 0.039 0.000 2.618 126 I HA 0.045 4.216 4.170 0.001 0.000 0.284 126 I C -0.583 175.555 176.117 0.036 0.000 1.146 126 I CA -0.131 61.203 61.300 0.057 0.000 1.425 126 I CB 0.383 38.432 38.000 0.081 0.000 1.383 126 I HN 0.366 nan 8.210 nan 0.000 0.562 127 L N 7.029 128.245 121.223 -0.012 0.000 2.343 127 L HA 0.713 5.053 4.340 0.001 0.000 0.278 127 L C -0.154 176.496 176.870 -0.367 0.000 0.996 127 L CA 0.066 54.832 54.840 -0.123 0.000 0.831 127 L CB 1.453 43.443 42.059 -0.116 0.000 1.232 127 L HN 0.542 nan 8.230 nan 0.000 0.413 128 G N 4.159 112.621 108.800 -0.564 0.000 2.416 128 G HA2 0.646 4.606 3.960 0.001 0.000 0.329 128 G HA3 0.646 4.606 3.960 0.001 0.000 0.329 128 G C -1.661 172.714 174.900 -0.874 0.000 1.173 128 G CA -0.511 43.795 45.100 -1.323 0.000 0.929 128 G HN 0.491 nan 8.290 nan 0.000 0.475 129 V N 1.189 120.673 119.914 -0.718 0.000 2.577 129 V HA 0.655 4.775 4.120 0.001 0.000 0.303 129 V C 0.487 176.402 176.094 -0.298 0.000 1.042 129 V CA -1.016 60.989 62.300 -0.493 0.000 0.872 129 V CB 1.461 33.111 31.823 -0.288 0.000 0.998 129 V HN 1.135 nan 8.190 nan 0.000 0.423 130 A N 3.683 126.356 122.820 -0.244 0.000 2.450 130 A HA 0.798 5.119 4.320 0.001 0.000 0.255 130 A C 0.343 177.922 177.584 -0.009 0.000 1.096 130 A CA 0.379 52.413 52.037 -0.005 0.000 0.778 130 A CB 0.345 19.389 19.000 0.072 0.000 1.031 130 A HN 1.539 nan 8.150 nan 0.000 0.494 131 A N 1.644 124.483 122.820 0.031 0.000 2.414 131 A HA 0.641 4.962 4.320 0.001 0.000 0.306 131 A C 0.054 177.683 177.584 0.074 0.000 1.054 131 A CA -0.366 51.692 52.037 0.035 0.000 0.724 131 A CB 0.899 19.904 19.000 0.008 0.000 1.267 131 A HN 1.041 nan 8.150 nan 0.000 0.418 132 H N 1.596 120.657 119.070 -0.014 0.000 3.170 132 H HA 0.214 4.771 4.556 0.001 0.000 0.264 132 H C 0.016 175.336 175.328 -0.015 0.000 1.113 132 H CA 1.470 57.510 56.048 -0.014 0.000 1.194 132 H CB 0.810 30.563 29.762 -0.015 0.000 1.553 132 H HN 0.818 nan 8.280 nan 0.000 0.538 133 T N -3.007 111.603 114.554 0.093 0.000 2.883 133 T HA 0.236 4.587 4.350 0.001 0.000 0.296 133 T C 1.094 175.803 174.700 0.015 0.000 1.117 133 T CA -0.686 61.447 62.100 0.056 0.000 1.006 133 T CB 1.978 70.898 68.868 0.086 0.000 1.191 133 T HN -0.029 nan 8.240 nan 0.000 0.508 134 M N 1.695 121.299 119.600 0.005 0.000 2.108 134 M HA -0.010 4.471 4.480 0.001 0.000 0.261 134 M C 2.181 178.483 176.300 0.002 0.000 1.066 134 M CA 2.030 57.329 55.300 -0.001 0.000 1.107 134 M CB -1.380 31.219 32.600 -0.002 0.000 1.356 134 M HN 0.721 nan 8.290 nan 0.000 0.406 135 S N 0.327 116.031 115.700 0.006 0.000 2.368 135 S HA -0.165 4.306 4.470 0.001 0.000 0.225 135 S C 1.754 176.354 174.600 -0.001 0.000 1.030 135 S CA 1.650 59.852 58.200 0.002 0.000 0.999 135 S CB -0.487 62.715 63.200 0.004 0.000 0.844 135 S HN 0.616 nan 8.310 nan 0.000 0.459 136 E N 0.509 120.712 120.200 0.005 0.000 2.150 136 E HA -0.089 4.261 4.350 0.001 0.000 0.193 136 E C 2.079 178.673 176.600 -0.010 0.000 0.985 136 E CA 0.985 57.384 56.400 -0.002 0.000 0.814 136 E CB -0.205 29.502 29.700 0.013 0.000 0.752 136 E HN 0.282 nan 8.360 nan 0.000 0.466 137 V N 1.721 121.632 119.914 -0.005 0.000 2.270 137 V HA -0.264 3.856 4.120 0.001 0.000 0.245 137 V C 2.137 178.224 176.094 -0.012 0.000 1.043 137 V CA 1.801 64.096 62.300 -0.009 0.000 1.014 137 V CB -0.371 31.450 31.823 -0.004 0.000 0.645 137 V HN 0.180 nan 8.190 nan 0.000 0.447 138 K N -0.263 120.132 120.400 -0.009 0.000 2.057 138 K HA -0.272 4.048 4.320 0.001 0.000 0.207 138 K C 2.279 178.870 176.600 -0.015 0.000 1.049 138 K CA 1.823 58.104 56.287 -0.009 0.000 0.931 138 K CB -0.220 32.276 32.500 -0.006 0.000 0.714 138 K HN 0.347 nan 8.250 nan 0.000 0.440 139 Q N 0.927 120.717 119.800 -0.017 0.000 2.084 139 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 139 Q C 1.898 177.879 176.000 -0.032 0.000 0.978 139 Q CA 1.850 57.639 55.803 -0.023 0.000 0.844 139 Q CB -0.273 28.451 28.738 -0.022 0.000 0.898 139 Q HN 0.304 nan 8.270 nan 0.000 0.426 140 A N 0.419 123.216 122.820 -0.040 0.000 1.908 140 A HA -0.271 4.049 4.320 0.001 0.000 0.218 140 A C 2.047 179.600 177.584 -0.052 0.000 1.181 140 A CA 1.839 53.840 52.037 -0.059 0.000 0.627 140 A CB -0.835 18.122 19.000 -0.072 0.000 0.818 140 A HN 0.635 nan 8.150 nan 0.000 0.445 141 E N 0.186 120.365 120.200 -0.035 0.000 2.051 141 E HA -0.262 4.088 4.350 0.001 0.000 0.192 141 E C 1.990 178.576 176.600 -0.024 0.000 0.991 141 E CA 1.509 57.894 56.400 -0.025 0.000 0.799 141 E CB -0.201 29.491 29.700 -0.013 0.000 0.748 141 E HN 0.869 nan 8.360 nan 0.000 0.449 142 E N -0.164 120.023 120.200 -0.022 0.000 2.274 142 E HA -0.175 4.176 4.350 0.001 0.000 0.194 142 E C 1.195 177.780 176.600 -0.024 0.000 0.996 142 E CA 1.188 57.577 56.400 -0.019 0.000 0.840 142 E CB 0.015 29.705 29.700 -0.016 0.000 0.772 142 E HN 0.192 nan 8.360 nan 0.000 0.491 143 D N 0.406 120.787 120.400 -0.033 0.000 2.347 143 D HA 0.048 4.689 4.640 0.001 0.000 0.215 143 D C 1.057 177.333 176.300 -0.041 0.000 0.976 143 D CA 1.153 55.130 54.000 -0.038 0.000 0.884 143 D CB 0.696 41.467 40.800 -0.049 0.000 0.915 143 D HN 0.454 nan 8.370 nan 0.000 0.526 144 G N 0.150 108.926 108.800 -0.040 0.000 2.135 144 G HA2 -0.096 3.864 3.960 0.001 0.000 0.183 144 G HA3 -0.096 3.864 3.960 0.001 0.000 0.183 144 G C 0.382 175.251 174.900 -0.053 0.000 1.004 144 G CA -0.019 45.059 45.100 -0.037 0.000 0.677 144 G HN 0.530 nan 8.290 nan 0.000 0.512 145 A N -0.113 122.664 122.820 -0.072 0.000 2.425 145 A HA 0.590 4.910 4.320 0.001 0.000 0.249 145 A C 1.094 178.636 177.584 -0.069 0.000 1.084 145 A CA 0.627 52.597 52.037 -0.112 0.000 0.781 145 A CB 0.409 19.319 19.000 -0.150 0.000 1.019 145 A HN 0.170 nan 8.150 nan 0.000 0.490 146 D N -0.703 119.657 120.400 -0.068 0.000 2.327 146 D HA 0.144 4.784 4.640 0.001 0.000 0.205 146 D C -0.260 176.115 176.300 0.125 0.000 0.989 146 D CA 1.576 55.597 54.000 0.034 0.000 0.873 146 D CB 0.176 41.024 40.800 0.080 0.000 0.955 146 D HN 0.673 nan 8.370 nan 0.000 0.515 147 Y N -1.189 119.111 120.300 -0.000 0.000 2.624 147 Y HA 0.468 5.018 4.550 0.001 0.000 0.334 147 Y C -1.342 174.573 175.900 0.025 0.000 1.155 147 Y CA -1.661 56.448 58.100 0.015 0.000 1.046 147 Y CB 0.855 39.328 38.460 0.022 0.000 1.316 147 Y HN -0.246 nan 8.280 nan 0.000 0.457 148 V N -0.169 119.868 119.914 0.205 0.000 2.680 148 V HA 1.018 5.138 4.120 0.001 0.000 0.309 148 V C -0.023 176.245 176.094 0.291 0.000 1.052 148 V CA -0.446 61.916 62.300 0.105 0.000 0.908 148 V CB 1.449 33.297 31.823 0.043 0.000 1.001 148 V HN 1.455 nan 8.190 nan 0.000 0.431 149 G N 4.121 113.078 108.800 0.262 0.000 2.384 149 G HA2 0.636 4.596 3.960 0.001 0.000 0.316 149 G HA3 0.636 4.596 3.960 0.001 0.000 0.316 149 G C -0.786 174.192 174.900 0.131 0.000 1.160 149 G CA -0.689 44.577 45.100 0.278 0.000 0.936 149 G HN 0.786 nan 8.290 nan 0.000 0.455 150 L N 2.461 123.728 121.223 0.074 0.000 2.317 150 L HA 0.881 5.221 4.340 0.001 0.000 0.281 150 L C 0.768 177.617 176.870 -0.034 0.000 1.024 150 L CA -0.444 54.399 54.840 0.005 0.000 0.810 150 L CB 1.699 43.746 42.059 -0.020 0.000 1.240 150 L HN 0.789 nan 8.230 nan 0.000 0.427 151 G N 3.153 111.916 108.800 -0.063 0.000 2.344 151 G HA2 0.177 4.138 3.960 0.001 0.000 0.282 151 G HA3 0.177 4.138 3.960 0.001 0.000 0.282 151 G C -3.296 171.597 174.900 -0.010 0.000 1.281 151 G CA -0.770 44.282 45.100 -0.079 0.000 0.877 151 G HN 0.279 nan 8.290 nan 0.000 0.494 152 P HA 0.380 nan 4.420 nan 0.000 0.271 152 P C 0.844 178.089 177.300 -0.092 0.000 1.220 152 P CA -0.223 62.872 63.100 -0.009 0.000 0.768 152 P CB 0.717 32.438 31.700 0.035 0.000 0.848 153 I N 1.949 122.410 120.570 -0.182 0.000 2.277 153 I HA -0.118 4.052 4.170 0.001 0.000 0.243 153 I C 0.360 176.187 176.117 -0.483 0.000 1.094 153 I CA 1.507 62.551 61.300 -0.426 0.000 1.393 153 I CB -0.170 37.437 38.000 -0.655 0.000 1.078 153 I HN 0.313 nan 8.210 nan 0.000 0.417 154 Y N 0.242 120.546 120.300 0.007 0.000 2.602 154 Y HA 0.463 5.013 4.550 0.000 0.000 0.342 154 Y C -2.305 173.603 175.900 0.013 0.000 1.029 154 Y CA -3.296 54.810 58.100 0.010 0.000 1.080 154 Y CB 0.165 38.632 38.460 0.012 0.000 1.284 154 Y HN -0.190 nan 8.280 nan 0.000 0.485 155 P HA 0.171 nan 4.420 nan 0.000 0.274 155 P C -0.405 176.949 177.300 0.089 0.000 1.246 155 P CA -0.233 62.930 63.100 0.104 0.000 0.795 155 P CB 1.318 33.065 31.700 0.078 0.000 1.006 163 R N 2.227 122.714 120.500 -0.021 0.000 2.637 163 R HA 0.824 5.165 4.340 0.001 0.000 0.269 163 R C 0.304 176.617 176.300 0.022 0.000 1.089 163 R CA 0.489 56.560 56.100 -0.048 0.000 1.177 163 R CB 0.294 30.578 30.300 -0.026 0.000 1.091 163 R HN 0.763 nan 8.270 nan 0.000 0.540 164 A N 1.717 124.562 122.820 0.041 0.000 2.401 164 A HA 0.267 4.588 4.320 0.001 0.000 0.259 164 A C -0.367 177.311 177.584 0.156 0.000 1.103 164 A CA -0.552 51.541 52.037 0.094 0.000 0.789 164 A CB 0.402 19.452 19.000 0.083 0.000 1.035 164 A HN 0.478 nan 8.150 nan 0.000 0.491 165 V N 2.968 122.932 119.914 0.083 0.000 2.673 165 V HA 0.014 4.135 4.120 0.001 0.000 0.303 165 V C 1.346 177.453 176.094 0.021 0.000 1.046 165 V CA 1.321 63.650 62.300 0.049 0.000 1.126 165 V CB 0.677 32.527 31.823 0.045 0.000 0.934 165 V HN 1.085 nan 8.190 nan 0.000 0.487 166 Q N 3.922 123.692 119.800 -0.050 0.000 2.127 166 Q HA 0.395 4.735 4.340 0.001 0.000 0.222 166 Q C 0.824 176.751 176.000 -0.122 0.000 0.794 166 Q CA 0.255 56.000 55.803 -0.096 0.000 1.010 166 Q CB 0.834 29.445 28.738 -0.213 0.000 1.170 166 Q HN 0.971 nan 8.270 nan 0.000 0.479 167 G N 1.725 110.434 108.800 -0.153 0.000 2.574 167 G HA2 -0.389 3.571 3.960 0.001 0.000 0.282 167 G HA3 -0.389 3.571 3.960 0.001 0.000 0.282 167 G C 0.573 175.339 174.900 -0.223 0.000 1.257 167 G CA 0.944 45.920 45.100 -0.206 0.000 0.956 167 G HN 0.793 nan 8.290 nan 0.000 0.560 168 V N -1.326 118.495 119.914 -0.155 0.000 3.444 168 V HA 0.430 4.550 4.120 0.001 0.000 0.308 168 V C 2.398 178.443 176.094 -0.081 0.000 1.371 168 V CA 1.406 63.635 62.300 -0.119 0.000 1.141 168 V CB -0.296 31.481 31.823 -0.076 0.000 1.037 168 V HN 1.752 nan 8.190 nan 0.000 0.433 169 S N 1.578 117.229 115.700 -0.082 0.000 2.365 169 S HA -0.258 4.212 4.470 0.001 0.000 0.225 169 S C 1.829 176.391 174.600 -0.063 0.000 1.039 169 S CA 1.994 60.157 58.200 -0.061 0.000 1.033 169 S CB -0.690 62.475 63.200 -0.059 0.000 0.887 169 S HN 0.592 nan 8.310 nan 0.000 0.447 170 L N 1.559 122.728 121.223 -0.091 0.000 2.109 170 L HA 0.233 4.574 4.340 0.001 0.000 0.207 170 L C 2.239 179.077 176.870 -0.054 0.000 1.086 170 L CA 1.244 56.035 54.840 -0.081 0.000 0.760 170 L CB -0.671 41.314 42.059 -0.123 0.000 0.910 170 L HN 0.387 nan 8.230 nan 0.000 0.437 171 I N -0.448 120.089 120.570 -0.055 0.000 2.163 171 I HA -0.316 3.855 4.170 0.001 0.000 0.243 171 I C 2.356 178.462 176.117 -0.018 0.000 1.085 171 I CA 1.584 62.865 61.300 -0.031 0.000 1.347 171 I CB -0.404 37.577 38.000 -0.032 0.000 1.044 171 I HN 0.353 nan 8.210 nan 0.000 0.408 172 E N 0.955 121.142 120.200 -0.021 0.000 2.077 172 E HA -0.214 4.136 4.350 0.001 0.000 0.193 172 E C 2.368 178.962 176.600 -0.009 0.000 0.989 172 E CA 1.319 57.712 56.400 -0.011 0.000 0.800 172 E CB -0.222 29.471 29.700 -0.011 0.000 0.746 172 E HN 0.530 nan 8.360 nan 0.000 0.452 173 A N 1.086 123.897 122.820 -0.016 0.000 1.902 173 A HA -0.150 4.171 4.320 0.001 0.000 0.217 173 A C 2.538 180.117 177.584 -0.008 0.000 1.181 173 A CA 1.222 53.252 52.037 -0.012 0.000 0.623 173 A CB -0.735 18.254 19.000 -0.018 0.000 0.818 173 A HN 0.113 nan 8.150 nan 0.000 0.443 174 V N 0.324 120.232 119.914 -0.010 0.000 2.287 174 V HA -0.254 3.867 4.120 0.001 0.000 0.248 174 V C 2.733 178.828 176.094 0.002 0.000 1.053 174 V CA 2.137 64.434 62.300 -0.004 0.000 1.027 174 V CB -0.802 31.019 31.823 -0.002 0.000 0.646 174 V HN 0.456 nan 8.190 nan 0.000 0.447 175 R N -0.083 120.419 120.500 0.003 0.000 2.115 175 R HA -0.025 4.315 4.340 0.001 0.000 0.230 175 R C 2.284 178.587 176.300 0.006 0.000 1.111 175 R CA 0.974 57.078 56.100 0.007 0.000 0.976 175 R CB -0.742 29.564 30.300 0.010 0.000 0.870 175 R HN 0.467 nan 8.270 nan 0.000 0.445 176 R N 0.735 121.237 120.500 0.003 0.000 2.148 176 R HA -0.056 4.285 4.340 0.001 0.000 0.227 176 R C 1.624 177.926 176.300 0.003 0.000 1.103 176 R CA 0.994 57.096 56.100 0.003 0.000 0.983 176 R CB 0.043 30.344 30.300 0.002 0.000 0.874 176 R HN 0.363 nan 8.270 nan 0.000 0.451 177 Q N -0.821 118.980 119.800 0.002 0.000 2.365 177 Q HA 0.079 4.419 4.340 0.001 0.000 0.203 177 Q C 0.622 176.624 176.000 0.004 0.000 0.929 177 Q CA 0.439 56.243 55.803 0.002 0.000 0.948 177 Q CB 0.895 29.633 28.738 0.001 0.000 1.043 177 Q HN 0.519 nan 8.270 nan 0.000 0.505 178 G N 1.510 110.313 108.800 0.005 0.000 2.155 178 G HA2 -0.280 3.681 3.960 0.001 0.000 0.257 178 G HA3 -0.280 3.681 3.960 0.001 0.000 0.257 178 G C 0.143 175.047 174.900 0.007 0.000 0.983 178 G CA -0.115 44.989 45.100 0.006 0.000 0.676 178 G HN 0.364 nan 8.290 nan 0.000 0.528 179 I N 1.857 122.432 120.570 0.007 0.000 2.396 179 I HA 0.281 4.452 4.170 0.001 0.000 0.289 179 I C 1.471 177.596 176.117 0.013 0.000 1.056 179 I CA 0.518 61.823 61.300 0.009 0.000 1.365 179 I CB 1.390 39.395 38.000 0.007 0.000 1.407 179 I HN 0.248 nan 8.210 nan 0.000 0.509 180 S N 6.310 122.019 115.700 0.015 0.000 2.575 180 S HA 0.254 4.724 4.470 0.001 0.000 0.237 180 S C 0.394 175.009 174.600 0.025 0.000 0.975 180 S CA -0.532 57.679 58.200 0.019 0.000 0.960 180 S CB -0.178 63.033 63.200 0.017 0.000 0.822 180 S HN 0.591 nan 8.310 nan 0.000 0.472 181 I N 2.645 123.231 120.570 0.027 0.000 2.752 181 I HA 0.205 4.375 4.170 0.001 0.000 0.287 181 I C -2.495 173.654 176.117 0.054 0.000 1.188 181 I CA -2.123 59.199 61.300 0.037 0.000 1.427 181 I CB 0.920 38.939 38.000 0.032 0.000 1.365 181 I HN 0.045 nan 8.210 nan 0.000 0.585 182 P HA 0.167 nan 4.420 nan 0.000 0.264 182 P C -1.035 176.337 177.300 0.121 0.000 1.193 182 P CA 0.540 63.692 63.100 0.086 0.000 0.763 182 P CB 0.311 32.074 31.700 0.105 0.000 0.810 183 I N 3.029 123.651 120.570 0.087 0.000 2.498 183 I HA 0.415 4.585 4.170 0.001 0.000 0.290 183 I C -0.495 175.670 176.117 0.079 0.000 1.032 183 I CA -0.981 60.379 61.300 0.099 0.000 1.073 183 I CB 2.348 40.384 38.000 0.060 0.000 1.251 183 I HN 0.053 nan 8.210 nan 0.000 0.426 184 V N 5.445 125.428 119.914 0.116 0.000 2.604 184 V HA 0.750 4.871 4.120 0.001 0.000 0.305 184 V C 0.176 176.315 176.094 0.076 0.000 1.043 184 V CA -0.215 62.136 62.300 0.084 0.000 0.888 184 V CB 1.907 33.790 31.823 0.100 0.000 0.995 184 V HN 0.831 nan 8.190 nan 0.000 0.429 185 G N 5.833 114.655 108.800 0.036 0.000 2.444 185 G HA2 0.590 4.550 3.960 0.001 0.000 0.268 185 G HA3 0.590 4.550 3.960 0.001 0.000 0.268 185 G C -0.823 174.071 174.900 -0.010 0.000 1.203 185 G CA -0.165 44.936 45.100 0.001 0.000 0.835 185 G HN 1.203 nan 8.290 nan 0.000 0.543 186 I N -1.573 118.980 120.570 -0.028 0.000 2.769 186 I HA 0.895 5.066 4.170 0.001 0.000 0.298 186 I C 0.051 176.148 176.117 -0.032 0.000 1.128 186 I CA -0.960 60.316 61.300 -0.040 0.000 1.031 186 I CB 2.122 40.096 38.000 -0.043 0.000 1.235 186 I HN 1.422 nan 8.210 nan 0.000 0.423 187 G N 2.651 111.445 108.800 -0.010 0.000 3.224 187 G HA2 0.488 4.448 3.960 0.001 0.000 0.684 187 G HA3 0.488 4.448 3.960 0.001 0.000 0.684 187 G C 0.485 175.453 174.900 0.115 0.000 1.180 187 G CA -0.265 44.851 45.100 0.026 0.000 1.099 187 G HN 2.415 nan 8.290 nan 0.000 0.476 188 G N 0.573 109.445 108.800 0.120 0.000 2.296 188 G HA2 -0.223 3.737 3.960 0.001 0.000 0.282 188 G HA3 -0.223 3.737 3.960 0.001 0.000 0.282 188 G C 0.629 175.673 174.900 0.240 0.000 1.014 188 G CA 0.723 45.923 45.100 0.168 0.000 0.812 188 G HN 1.576 nan 8.290 nan 0.000 0.508 189 I N 1.445 122.158 120.570 0.238 0.000 2.441 189 I HA 0.419 4.589 4.170 0.001 0.000 0.287 189 I C 1.159 177.424 176.117 0.246 0.000 1.049 189 I CA 0.479 61.946 61.300 0.278 0.000 1.381 189 I CB 1.021 39.159 38.000 0.230 0.000 1.409 189 I HN 0.341 nan 8.210 nan 0.000 0.523 190 T N 2.328 117.007 114.554 0.207 0.000 2.888 190 T HA 0.342 4.693 4.350 0.001 0.000 0.288 190 T C 0.674 175.434 174.700 0.099 0.000 1.063 190 T CA -0.726 61.499 62.100 0.208 0.000 1.010 190 T CB 1.659 70.540 68.868 0.021 0.000 1.214 190 T HN 0.386 nan 8.240 nan 0.000 0.533 191 I N 0.666 121.084 120.570 -0.253 0.000 2.454 191 I HA -0.056 4.114 4.170 0.001 0.000 0.254 191 I C 1.517 177.482 176.117 -0.254 0.000 1.156 191 I CA 1.530 62.494 61.300 -0.560 0.000 1.433 191 I CB -0.582 37.006 38.000 -0.686 0.000 1.082 191 I HN 0.647 nan 8.210 nan 0.000 0.432 192 D N 0.382 120.678 120.400 -0.174 0.000 2.234 192 D HA -0.079 4.561 4.640 0.001 0.000 0.205 192 D C 1.109 177.320 176.300 -0.148 0.000 0.962 192 D CA 1.058 54.971 54.000 -0.145 0.000 0.855 192 D CB -0.236 40.488 40.800 -0.128 0.000 0.951 192 D HN 0.587 nan 8.370 nan 0.000 0.500 193 N N -0.236 118.368 118.700 -0.159 0.000 2.204 193 N HA 0.174 4.915 4.740 0.001 0.000 0.219 193 N C 1.098 176.616 175.510 0.013 0.000 1.151 193 N CA 0.062 53.000 53.050 -0.187 0.000 0.867 193 N CB 0.233 38.352 38.487 -0.613 0.000 1.043 193 N HN -0.096 nan 8.380 nan 0.000 0.516 194 A N 0.679 123.519 122.820 0.033 0.000 1.929 194 A HA 0.272 4.592 4.320 0.001 0.000 0.216 194 A C 2.372 179.941 177.584 -0.025 0.000 1.176 194 A CA 1.330 53.434 52.037 0.111 0.000 0.628 194 A CB -1.010 18.124 19.000 0.223 0.000 0.816 194 A HN 0.395 nan 8.150 nan 0.000 0.444 195 A N 0.673 123.349 122.820 -0.240 0.000 1.884 195 A HA -0.141 4.179 4.320 0.001 0.000 0.219 195 A C 0.222 177.658 177.584 -0.246 0.000 1.197 195 A CA 2.164 53.865 52.037 -0.561 0.000 0.637 195 A CB -1.873 16.475 19.000 -1.087 0.000 0.827 195 A HN 0.443 nan 8.150 nan 0.000 0.450 196 P HA -0.090 nan 4.420 nan 0.000 0.219 196 P C 1.484 178.800 177.300 0.027 0.000 1.146 196 P CA 1.198 64.302 63.100 0.006 0.000 0.808 196 P CB -0.101 31.640 31.700 0.070 0.000 0.779 197 V N -0.412 119.525 119.914 0.038 0.000 2.358 197 V HA -0.198 3.923 4.120 0.001 0.000 0.246 197 V C 2.266 178.377 176.094 0.028 0.000 1.047 197 V CA 1.504 63.817 62.300 0.023 0.000 1.035 197 V CB -0.962 30.886 31.823 0.041 0.000 0.658 197 V HN 0.051 nan 8.190 nan 0.000 0.452 198 I N -0.007 120.586 120.570 0.038 0.000 2.252 198 I HA -0.204 3.967 4.170 0.001 0.000 0.245 198 I C 2.579 178.744 176.117 0.080 0.000 1.102 198 I CA 1.463 62.804 61.300 0.069 0.000 1.385 198 I CB -1.362 36.704 38.000 0.111 0.000 1.064 198 I HN 0.424 nan 8.210 nan 0.000 0.414 199 Q N 0.638 120.489 119.800 0.085 0.000 2.181 199 Q HA -0.133 4.208 4.340 0.001 0.000 0.205 199 Q C 2.262 178.298 176.000 0.060 0.000 0.980 199 Q CA 1.706 57.568 55.803 0.098 0.000 0.862 199 Q CB -0.226 28.576 28.738 0.107 0.000 0.905 199 Q HN 0.537 nan 8.270 nan 0.000 0.429 200 A N -0.152 122.692 122.820 0.039 0.000 2.119 200 A HA 0.135 4.456 4.320 0.001 0.000 0.217 200 A C 1.584 179.181 177.584 0.022 0.000 1.153 200 A CA 1.239 53.289 52.037 0.022 0.000 0.692 200 A CB -0.139 18.863 19.000 0.003 0.000 0.799 200 A HN 0.500 nan 8.150 nan 0.000 0.458 201 G N -2.933 105.886 108.800 0.031 0.000 2.227 201 G HA2 0.242 4.202 3.960 0.001 0.000 0.168 201 G HA3 0.242 4.202 3.960 0.001 0.000 0.168 201 G C 0.357 175.275 174.900 0.030 0.000 1.006 201 G CA 0.077 45.195 45.100 0.030 0.000 0.684 201 G HN 1.358 nan 8.290 nan 0.000 0.489 202 A N 0.262 123.101 122.820 0.030 0.000 2.366 202 A HA 0.569 4.890 4.320 0.001 0.000 0.249 202 A C 0.949 178.556 177.584 0.038 0.000 1.084 202 A CA 0.676 52.732 52.037 0.032 0.000 0.794 202 A CB 0.354 19.370 19.000 0.027 0.000 1.034 202 A HN 0.142 nan 8.150 nan 0.000 0.491 203 D N 0.079 120.499 120.400 0.033 0.000 2.349 203 D HA 0.308 4.948 4.640 0.001 0.000 0.214 203 D C 0.715 177.028 176.300 0.022 0.000 1.063 203 D CA 1.405 55.421 54.000 0.027 0.000 0.847 203 D CB 0.597 41.406 40.800 0.015 0.000 0.933 203 D HN 0.780 nan 8.370 nan 0.000 0.513 204 G N 0.058 108.875 108.800 0.029 0.000 2.349 204 G HA2 0.404 4.364 3.960 0.001 0.000 0.294 204 G HA3 0.404 4.364 3.960 0.001 0.000 0.294 204 G C -1.530 173.393 174.900 0.039 0.000 1.380 204 G CA -0.386 44.733 45.100 0.032 0.000 0.811 204 G HN 0.048 nan 8.290 nan 0.000 0.519 205 V N -2.494 117.441 119.914 0.035 0.000 2.823 205 V HA 0.946 5.067 4.120 0.001 0.000 0.312 205 V C -0.137 175.938 176.094 -0.030 0.000 1.072 205 V CA -0.826 61.483 62.300 0.015 0.000 0.937 205 V CB 1.563 33.408 31.823 0.038 0.000 1.013 205 V HN 0.957 nan 8.190 nan 0.000 0.430 206 S N 5.633 121.296 115.700 -0.061 0.000 2.532 206 S HA 0.938 5.408 4.470 0.001 0.000 0.301 206 S C -0.424 174.080 174.600 -0.160 0.000 1.083 206 S CA -0.711 57.401 58.200 -0.147 0.000 1.025 206 S CB 1.496 64.526 63.200 -0.283 0.000 1.056 206 S HN 1.211 nan 8.310 nan 0.000 0.494 207 M N 2.081 121.585 119.600 -0.160 0.000 2.578 207 M HA 0.607 5.087 4.480 0.001 0.000 0.276 207 M C -1.564 174.758 176.300 0.037 0.000 1.245 207 M CA -0.545 54.708 55.300 -0.079 0.000 0.871 207 M CB 0.269 32.765 32.600 -0.173 0.000 1.722 207 M HN 0.601 nan 8.290 nan 0.000 0.473 208 I N 0.644 121.253 120.570 0.065 0.000 4.716 208 I HA 0.124 4.294 4.170 0.001 0.000 0.240 208 I C 2.043 178.292 176.117 0.220 0.000 1.006 208 I CA 1.038 62.399 61.300 0.102 0.000 1.875 208 I CB -0.201 37.787 38.000 -0.020 0.000 1.537 208 I HN 0.909 nan 8.210 nan 0.000 0.461 209 S N 1.970 117.748 115.700 0.130 0.000 2.419 209 S HA -0.152 4.318 4.470 0.001 0.000 0.235 209 S C 2.067 176.754 174.600 0.145 0.000 1.019 209 S CA 1.049 59.327 58.200 0.130 0.000 0.982 209 S CB -0.659 62.590 63.200 0.081 0.000 0.789 209 S HN 0.440 nan 8.310 nan 0.000 0.490 210 A N 1.221 124.142 122.820 0.169 0.000 2.024 210 A HA 0.098 4.419 4.320 0.001 0.000 0.220 210 A C 2.128 179.840 177.584 0.213 0.000 1.164 210 A CA 1.550 53.718 52.037 0.219 0.000 0.643 210 A CB -0.528 18.698 19.000 0.377 0.000 0.806 210 A HN 0.671 nan 8.150 nan 0.000 0.451 211 I N -1.508 119.158 120.570 0.160 0.000 3.443 211 I HA -0.075 4.095 4.170 0.001 0.000 0.277 211 I C 2.622 178.761 176.117 0.037 0.000 1.169 211 I CA 0.948 62.248 61.300 -0.000 0.000 1.419 211 I CB -0.090 37.671 38.000 -0.399 0.000 1.331 211 I HN 0.396 nan 8.210 nan 0.000 0.458 212 S N 0.780 116.633 115.700 0.255 0.000 2.399 212 S HA -0.207 4.264 4.470 0.001 0.000 0.231 212 S C 1.615 176.311 174.600 0.160 0.000 1.022 212 S CA 1.158 59.546 58.200 0.312 0.000 0.983 212 S CB -0.362 63.069 63.200 0.384 0.000 0.803 212 S HN 0.512 nan 8.310 nan 0.000 0.480 213 Q N 0.732 120.604 119.800 0.120 0.000 2.219 213 Q HA 0.503 4.844 4.340 0.001 0.000 0.209 213 Q C 0.367 176.400 176.000 0.055 0.000 0.854 213 Q CA 0.024 55.874 55.803 0.077 0.000 0.960 213 Q CB 0.594 29.372 28.738 0.067 0.000 1.116 213 Q HN 0.673 nan 8.270 nan 0.000 0.500 214 A N 1.095 123.947 122.820 0.053 0.000 2.425 214 A HA 0.343 4.663 4.320 0.001 0.000 0.249 214 A C 1.231 178.828 177.584 0.021 0.000 1.084 214 A CA 0.554 52.610 52.037 0.032 0.000 0.781 214 A CB 0.207 19.223 19.000 0.026 0.000 1.019 214 A HN 0.425 nan 8.150 nan 0.000 0.490 215 E N 0.865 121.072 120.200 0.013 0.000 2.204 215 E HA -0.113 4.238 4.350 0.001 0.000 0.195 215 E C 0.403 177.006 176.600 0.006 0.000 0.990 215 E CA 1.565 57.971 56.400 0.009 0.000 0.821 215 E CB -0.095 29.608 29.700 0.004 0.000 0.750 215 E HN 0.704 nan 8.360 nan 0.000 0.477 216 D N -1.405 118.996 120.400 0.001 0.000 2.400 216 D HA 0.272 4.912 4.640 0.001 0.000 0.272 216 D C -2.289 174.005 176.300 -0.010 0.000 1.220 216 D CA -2.316 51.682 54.000 -0.003 0.000 0.897 216 D CB 1.453 42.250 40.800 -0.006 0.000 1.134 216 D HN -0.111 nan 8.370 nan 0.000 0.507 217 P HA -0.148 nan 4.420 nan 0.000 0.216 217 P C 1.221 178.485 177.300 -0.060 0.000 1.150 217 P CA 0.886 63.956 63.100 -0.050 0.000 0.843 217 P CB 0.498 32.165 31.700 -0.055 0.000 0.787 218 E N -0.079 120.100 120.200 -0.035 0.000 2.051 218 E HA -0.177 4.174 4.350 0.001 0.000 0.192 218 E C 2.029 178.621 176.600 -0.013 0.000 0.991 218 E CA 1.899 58.284 56.400 -0.026 0.000 0.799 218 E CB -0.285 29.407 29.700 -0.012 0.000 0.748 218 E HN 0.249 nan 8.360 nan 0.000 0.449 219 S N 0.447 116.141 115.700 -0.010 0.000 2.383 219 S HA -0.080 4.391 4.470 0.001 0.000 0.227 219 S C 2.207 176.803 174.600 -0.007 0.000 1.026 219 S CA 0.993 59.187 58.200 -0.009 0.000 0.981 219 S CB -0.270 62.922 63.200 -0.013 0.000 0.818 219 S HN 0.374 nan 8.310 nan 0.000 0.472 220 A N 2.188 125.007 122.820 -0.002 0.000 1.902 220 A HA 0.291 4.611 4.320 0.001 0.000 0.217 220 A C 2.554 180.214 177.584 0.126 0.000 1.181 220 A CA 1.800 53.851 52.037 0.023 0.000 0.623 220 A CB -1.485 17.543 19.000 0.046 0.000 0.818 220 A HN 0.886 nan 8.150 nan 0.000 0.443 221 A N -0.404 122.467 122.820 0.084 0.000 1.898 221 A HA -0.133 4.188 4.320 0.001 0.000 0.216 221 A C 2.241 179.900 177.584 0.125 0.000 1.181 221 A CA 1.676 53.779 52.037 0.110 0.000 0.620 221 A CB -0.470 18.511 19.000 -0.031 0.000 0.819 221 A HN 0.557 nan 8.150 nan 0.000 0.442 222 R N -0.435 120.102 120.500 0.062 0.000 2.081 222 R HA -0.181 4.159 4.340 0.001 0.000 0.235 222 R C 2.152 178.483 176.300 0.051 0.000 1.131 222 R CA 1.901 58.031 56.100 0.050 0.000 0.960 222 R CB -0.172 30.141 30.300 0.022 0.000 0.856 222 R HN 0.329 nan 8.270 nan 0.000 0.436 223 K N 0.053 120.463 120.400 0.016 0.000 2.026 223 K HA -0.124 4.197 4.320 0.001 0.000 0.208 223 K C 1.686 178.270 176.600 -0.027 0.000 1.048 223 K CA 1.643 57.902 56.287 -0.046 0.000 0.929 223 K CB -0.493 31.922 32.500 -0.142 0.000 0.713 223 K HN 0.107 nan 8.250 nan 0.000 0.439 224 F N 0.700 120.654 119.950 0.005 0.000 2.095 224 F HA -0.131 4.396 4.527 0.000 0.000 0.298 224 F C 2.465 178.284 175.800 0.032 0.000 1.104 224 F CA 1.704 59.715 58.000 0.017 0.000 1.232 224 F CB -0.492 38.515 39.000 0.011 0.000 0.987 224 F HN 0.045 nan 8.300 nan 0.000 0.475 225 R N 0.934 121.571 120.500 0.229 0.000 2.091 225 R HA -0.162 4.179 4.340 0.001 0.000 0.238 225 R C 1.981 178.349 176.300 0.113 0.000 1.136 225 R CA 1.948 58.134 56.100 0.143 0.000 0.959 225 R CB -0.629 29.730 30.300 0.099 0.000 0.856 225 R HN 0.396 nan 8.270 nan 0.000 0.437 226 E N -0.506 119.748 120.200 0.090 0.000 2.047 226 E HA -0.209 4.142 4.350 0.001 0.000 0.191 226 E C 1.885 178.542 176.600 0.096 0.000 0.987 226 E CA 1.349 57.791 56.400 0.069 0.000 0.799 226 E CB -0.170 29.555 29.700 0.042 0.000 0.752 226 E HN 0.374 nan 8.360 nan 0.000 0.449 227 E N 1.222 121.489 120.200 0.112 0.000 2.031 227 E HA -0.188 4.162 4.350 0.001 0.000 0.193 227 E C 1.979 178.737 176.600 0.262 0.000 0.994 227 E CA 1.117 57.624 56.400 0.178 0.000 0.800 227 E CB -0.089 29.667 29.700 0.094 0.000 0.752 227 E HN 0.092 nan 8.360 nan 0.000 0.447 228 I N 1.048 121.746 120.570 0.214 0.000 2.208 228 I HA -0.270 3.900 4.170 0.001 0.000 0.245 228 I C 2.379 178.600 176.117 0.173 0.000 1.097 228 I CA 1.516 62.939 61.300 0.205 0.000 1.363 228 I CB -1.439 36.665 38.000 0.174 0.000 1.051 228 I HN 0.336 nan 8.210 nan 0.000 0.413 229 Q N 0.054 119.930 119.800 0.128 0.000 2.061 229 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 229 Q C 2.223 178.263 176.000 0.067 0.000 0.984 229 Q CA 2.253 58.106 55.803 0.084 0.000 0.846 229 Q CB -0.329 28.445 28.738 0.061 0.000 0.902 229 Q HN 0.481 nan 8.270 nan 0.000 0.421 230 T N 0.108 114.703 114.554 0.067 0.000 2.684 230 T HA -0.178 4.172 4.350 0.001 0.000 0.267 230 T C 1.409 176.043 174.700 -0.109 0.000 1.036 230 T CA 1.391 63.471 62.100 -0.033 0.000 1.148 230 T CB -0.365 68.466 68.868 -0.062 0.000 0.863 230 T HN 0.309 nan 8.240 nan 0.000 0.436 231 Y N 1.201 121.520 120.300 0.031 0.000 2.457 231 Y HA 0.100 4.651 4.550 0.002 0.000 0.292 231 Y C 2.391 178.310 175.900 0.031 0.000 1.125 231 Y CA 0.556 58.675 58.100 0.032 0.000 1.254 231 Y CB -0.106 38.379 38.460 0.041 0.000 1.012 231 Y HN 0.131 nan 8.280 nan 0.000 0.555 232 K N -0.854 119.633 120.400 0.146 0.000 2.155 232 K HA -0.091 4.230 4.320 0.001 0.000 0.203 232 K C 1.880 178.509 176.600 0.049 0.000 1.052 232 K CA 1.633 57.975 56.287 0.093 0.000 0.948 232 K CB -0.194 32.352 32.500 0.077 0.000 0.728 232 K HN 0.182 nan 8.250 nan 0.000 0.448 233 T N 0.029 114.596 114.554 0.021 0.000 2.896 233 T HA -0.058 4.293 4.350 0.001 0.000 0.263 233 T C 1.749 176.436 174.700 -0.021 0.000 1.050 233 T CA 1.311 63.408 62.100 -0.004 0.000 1.140 233 T CB -0.101 68.755 68.868 -0.020 0.000 0.877 233 T HN 0.409 nan 8.240 nan 0.000 0.457 234 G N 1.757 110.525 108.800 -0.053 0.000 2.920 234 G HA2 0.174 4.135 3.960 0.001 0.000 0.208 234 G HA3 0.174 4.135 3.960 0.001 0.000 0.208 234 G C 0.541 175.436 174.900 -0.008 0.000 1.159 234 G CA -0.228 44.830 45.100 -0.070 0.000 0.784 234 G HN 0.520 nan 8.290 nan 0.000 0.535 235 R N 0.000 120.518 120.500 0.030 0.000 2.786 235 R HA 0.000 4.340 4.340 0.001 0.000 0.208 235 R CA 0.000 56.131 56.100 0.052 0.000 0.921 235 R CB 0.000 30.358 30.300 0.096 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535