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 3dtd_1_K DATA FIRST_RESID 42 DATA SEQUENCE SLTETYGLWS INcGIQEGKK VcFMHRQEVN DQNRVVVAMS VVLNADGVVS DATA SEQUENCE GNLTVPFGIL VSKPVRLQVD EGKAVIETGI RTcVPAGcIV PIVFDKNYVA DATA SEQUENCE ALRAGKHLKL AMTIAAPGEP PLNDLFVQLN GFSNALNRLI ALQKE 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.600 174.600 -0.001 0.000 1.055 42 S CA 0.000 58.204 58.200 0.007 0.000 1.107 42 S CB 0.000 63.212 63.200 0.021 0.000 0.593 43 L N 3.294 124.514 121.223 -0.006 0.000 2.380 43 L HA 0.513 4.852 4.340 -0.000 0.000 0.273 43 L C 0.592 177.451 176.870 -0.019 0.000 1.138 43 L CA 0.883 55.717 54.840 -0.010 0.000 0.832 43 L CB 1.164 43.216 42.059 -0.012 0.000 1.124 43 L HN 0.550 nan 8.230 nan 0.000 0.454 44 T N 4.473 119.017 114.554 -0.017 0.000 2.761 44 T HA 0.256 4.605 4.350 -0.000 0.000 0.296 44 T C -0.143 174.527 174.700 -0.051 0.000 0.934 44 T CA -0.462 61.625 62.100 -0.022 0.000 1.091 44 T CB 0.050 68.918 68.868 0.000 0.000 0.896 44 T HN 0.493 nan 8.240 nan 0.000 0.515 45 E N 2.157 122.324 120.200 -0.055 0.000 2.266 45 E HA 0.391 4.741 4.350 -0.000 0.000 0.277 45 E C -0.399 176.102 176.600 -0.164 0.000 1.018 45 E CA -0.656 55.679 56.400 -0.109 0.000 0.840 45 E CB 1.097 30.800 29.700 0.004 0.000 1.082 45 E HN 0.420 nan 8.360 nan 0.000 0.395 46 T N 2.508 116.856 114.554 -0.343 0.000 2.786 46 T HA 0.362 4.712 4.350 -0.000 0.000 0.283 46 T C -1.154 173.235 174.700 -0.519 0.000 0.992 46 T CA -0.589 61.346 62.100 -0.276 0.000 0.954 46 T CB 0.240 69.005 68.868 -0.173 0.000 0.934 46 T HN 0.289 nan 8.240 nan 0.000 0.440 47 Y N 2.061 122.379 120.300 0.029 0.000 2.526 47 Y HA 0.511 5.061 4.550 -0.000 0.000 0.328 47 Y C 1.176 177.136 175.900 0.101 0.000 0.995 47 Y CA -0.210 57.917 58.100 0.045 0.000 1.304 47 Y CB 1.171 39.642 38.460 0.019 0.000 1.096 47 Y HN 1.023 nan 8.280 nan 0.000 0.499 48 G N 1.624 110.523 108.800 0.164 0.000 2.620 48 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.315 48 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.315 48 G C 0.732 175.712 174.900 0.133 0.000 1.179 48 G CA 0.704 45.896 45.100 0.153 0.000 0.971 48 G HN 0.555 nan 8.290 nan 0.000 0.544 49 L N -0.454 120.886 121.223 0.196 0.000 2.585 49 L HA 0.343 4.683 4.340 -0.000 0.000 0.226 49 L C 0.731 177.589 176.870 -0.021 0.000 1.113 49 L CA -0.263 54.622 54.840 0.076 0.000 0.876 49 L CB 0.087 42.177 42.059 0.051 0.000 1.072 49 L HN 0.333 nan 8.230 nan 0.000 0.468 50 W N -0.097 121.218 121.300 0.025 0.000 2.449 50 W HA 0.380 5.040 4.660 -0.000 0.000 0.331 50 W C 0.341 176.814 176.519 -0.077 0.000 1.119 50 W CA -0.074 57.263 57.345 -0.014 0.000 1.240 50 W CB 1.369 30.838 29.460 0.016 0.000 1.251 50 W HN -0.255 nan 8.180 nan 0.000 0.576 51 S N 2.659 118.321 115.700 -0.062 0.000 2.568 51 S HA 0.701 5.171 4.470 -0.000 0.000 0.302 51 S C -0.877 173.571 174.600 -0.253 0.000 1.082 51 S CA -0.731 57.313 58.200 -0.259 0.000 1.009 51 S CB 1.143 64.010 63.200 -0.556 0.000 1.069 51 S HN 0.244 nan 8.310 nan 0.000 0.500 52 I N 2.525 123.032 120.570 -0.105 0.000 2.466 52 I HA 0.398 4.567 4.170 -0.000 0.000 0.289 52 I C -0.997 175.045 176.117 -0.125 0.000 1.026 52 I CA -0.538 60.721 61.300 -0.069 0.000 1.078 52 I CB 1.899 39.924 38.000 0.043 0.000 1.249 52 I HN 0.538 nan 8.210 nan 0.000 0.429 53 N N 4.541 123.032 118.700 -0.348 0.000 2.238 53 N HA 0.587 5.326 4.740 -0.000 0.000 0.302 53 N C -1.490 173.713 175.510 -0.512 0.000 1.072 53 N CA -0.397 52.397 53.050 -0.427 0.000 0.792 53 N CB 2.089 40.296 38.487 -0.467 0.000 1.425 53 N HN 0.422 nan 8.380 nan 0.000 0.478 54 c N 1.168 119.652 118.600 -0.193 0.000 2.382 54 c HA 0.933 5.503 4.570 -0.000 0.000 0.327 54 c C 0.669 174.781 174.090 0.035 0.000 1.250 54 c CA -0.615 55.680 56.329 -0.056 0.000 1.707 54 c CB 0.437 42.935 42.510 -0.019 0.000 2.272 54 c HN 0.797 nan 8.230 nan 0.000 0.506 55 G N 1.573 110.444 108.800 0.119 0.000 2.659 55 G HA2 0.694 4.653 3.960 -0.000 0.000 0.296 55 G HA3 0.694 4.653 3.960 -0.000 0.000 0.296 55 G C -1.279 173.678 174.900 0.095 0.000 1.369 55 G CA -0.539 44.635 45.100 0.123 0.000 0.937 55 G HN 0.608 nan 8.290 nan 0.000 0.485 56 I N 1.230 121.839 120.570 0.065 0.000 2.278 56 I HA 0.212 4.381 4.170 -0.000 0.000 0.296 56 I C 0.443 176.586 176.117 0.043 0.000 1.121 56 I CA 0.153 61.481 61.300 0.048 0.000 1.267 56 I CB 0.891 38.911 38.000 0.034 0.000 1.447 56 I HN 0.258 nan 8.210 nan 0.000 0.509 57 Q N 5.715 125.541 119.800 0.043 0.000 2.340 57 Q HA 0.341 4.681 4.340 -0.000 0.000 0.259 57 Q C -0.256 175.756 176.000 0.020 0.000 0.964 57 Q CA -0.532 55.288 55.803 0.029 0.000 0.900 57 Q CB 0.927 29.681 28.738 0.028 0.000 1.228 57 Q HN 0.506 nan 8.270 nan 0.000 0.449 58 E N 1.664 121.872 120.200 0.014 0.000 2.389 58 E HA -0.334 4.015 4.350 -0.000 0.000 0.243 58 E C 0.656 177.262 176.600 0.011 0.000 1.154 58 E CA 0.396 56.801 56.400 0.009 0.000 0.723 58 E CB -1.492 28.211 29.700 0.005 0.000 1.261 58 E HN 1.162 nan 8.360 nan 0.000 0.390 59 G N -0.114 108.694 108.800 0.013 0.000 2.659 59 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.212 59 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.212 59 G C 0.307 175.217 174.900 0.016 0.000 1.226 59 G CA 0.216 45.324 45.100 0.013 0.000 0.739 59 G HN 0.490 nan 8.290 nan 0.000 0.528 60 K N 1.397 121.808 120.400 0.018 0.000 2.098 60 K HA 0.709 5.029 4.320 -0.000 0.000 0.257 60 K C -0.006 176.612 176.600 0.029 0.000 0.999 60 K CA -0.681 55.618 56.287 0.021 0.000 0.924 60 K CB 1.611 34.123 32.500 0.020 0.000 1.028 60 K HN 0.266 nan 8.250 nan 0.000 0.466 61 K N 1.571 121.990 120.400 0.031 0.000 2.205 61 K HA 0.250 4.569 4.320 -0.000 0.000 0.279 61 K C -1.473 175.158 176.600 0.052 0.000 1.027 61 K CA -0.678 55.633 56.287 0.040 0.000 0.932 61 K CB 1.399 33.918 32.500 0.032 0.000 1.032 61 K HN 0.461 nan 8.250 nan 0.000 0.466 62 V N 5.230 125.190 119.914 0.077 0.000 2.686 62 V HA 0.389 4.508 4.120 -0.000 0.000 0.306 62 V C -1.366 174.819 176.094 0.151 0.000 1.065 62 V CA -0.674 61.689 62.300 0.106 0.000 0.894 62 V CB 1.585 33.473 31.823 0.108 0.000 1.004 62 V HN 0.956 nan 8.190 nan 0.000 0.424 63 c N 7.369 126.048 118.600 0.131 0.000 2.379 63 c HA 0.780 5.350 4.570 -0.000 0.000 0.323 63 c C -0.339 173.860 174.090 0.181 0.000 1.262 63 c CA -0.966 55.419 56.329 0.093 0.000 1.581 63 c CB 0.226 42.748 42.510 0.020 0.000 2.221 63 c HN 0.796 nan 8.230 nan 0.000 0.497 64 F N 1.045 121.052 119.950 0.095 0.000 2.561 64 F HA 0.816 5.343 4.527 -0.000 0.000 0.321 64 F C -0.539 175.392 175.800 0.219 0.000 1.065 64 F CA -1.465 56.615 58.000 0.133 0.000 0.934 64 F CB 1.174 40.245 39.000 0.119 0.000 1.215 64 F HN 0.424 nan 8.300 nan 0.000 0.471 65 M N 3.697 123.534 119.600 0.395 0.000 2.181 65 M HA 0.435 4.915 4.480 -0.000 0.000 0.323 65 M C -1.603 175.073 176.300 0.628 0.000 1.004 65 M CA -0.378 55.125 55.300 0.338 0.000 0.941 65 M CB 1.175 33.853 32.600 0.129 0.000 1.579 65 M HN 1.058 nan 8.290 nan 0.000 0.427 66 H N 1.667 121.021 119.070 0.473 0.000 2.980 66 H HA 0.875 5.430 4.556 -0.000 0.000 0.367 66 H C -1.547 173.690 175.328 -0.151 0.000 1.206 66 H CA -1.194 55.021 56.048 0.277 0.000 1.126 66 H CB 1.505 31.439 29.762 0.286 0.000 1.838 66 H HN 0.633 nan 8.280 nan 0.000 0.552 67 R N 1.279 121.562 120.500 -0.361 0.000 2.566 67 R HA 0.358 4.698 4.340 -0.000 0.000 0.271 67 R C -1.806 174.318 176.300 -0.293 0.000 1.071 67 R CA -0.424 55.282 56.100 -0.656 0.000 0.915 67 R CB 2.029 31.370 30.300 -1.598 0.000 1.228 67 R HN 0.851 nan 8.270 nan 0.000 0.449 68 Q N 2.153 121.834 119.800 -0.198 0.000 2.342 68 Q HA 0.413 4.753 4.340 -0.000 0.000 0.267 68 Q C -0.887 175.030 176.000 -0.138 0.000 1.038 68 Q CA -1.120 54.610 55.803 -0.122 0.000 0.832 68 Q CB 2.424 31.127 28.738 -0.059 0.000 1.323 68 Q HN 0.484 nan 8.270 nan 0.000 0.448 69 E N 1.757 121.878 120.200 -0.132 0.000 2.183 69 E HA 0.416 4.766 4.350 -0.000 0.000 0.271 69 E C -0.677 175.850 176.600 -0.121 0.000 0.919 69 E CA -0.536 55.780 56.400 -0.139 0.000 0.781 69 E CB 2.102 31.679 29.700 -0.204 0.000 1.140 69 E HN 0.441 nan 8.360 nan 0.000 0.402 70 V N -0.077 119.779 119.914 -0.096 0.000 2.919 70 V HA 0.572 4.692 4.120 -0.000 0.000 0.316 70 V C 0.046 176.098 176.094 -0.069 0.000 1.077 70 V CA -1.085 61.171 62.300 -0.072 0.000 0.977 70 V CB 1.713 33.509 31.823 -0.045 0.000 1.039 70 V HN 0.683 nan 8.190 nan 0.000 0.441 71 N N 0.961 119.630 118.700 -0.053 0.000 2.514 71 N HA 0.224 4.964 4.740 -0.000 0.000 0.299 71 N C 0.466 175.966 175.510 -0.016 0.000 1.292 71 N CA 0.092 53.120 53.050 -0.037 0.000 0.963 71 N CB -0.172 38.294 38.487 -0.034 0.000 1.124 71 N HN 0.797 nan 8.380 nan 0.000 0.580 72 D N -2.008 118.389 120.400 -0.006 0.000 2.310 72 D HA -0.132 4.508 4.640 -0.000 0.000 0.212 72 D C 0.752 177.052 176.300 -0.000 0.000 0.965 72 D CA 1.020 55.021 54.000 0.002 0.000 0.879 72 D CB -0.275 40.530 40.800 0.008 0.000 0.921 72 D HN 0.443 nan 8.370 nan 0.000 0.510 73 Q N -0.089 119.709 119.800 -0.004 0.000 2.360 73 Q HA 0.075 4.415 4.340 -0.000 0.000 0.202 73 Q C 0.110 176.106 176.000 -0.005 0.000 0.915 73 Q CA 0.038 55.839 55.803 -0.003 0.000 0.943 73 Q CB -0.242 28.495 28.738 -0.002 0.000 1.064 73 Q HN 0.347 nan 8.270 nan 0.000 0.511 74 N N 1.335 120.030 118.700 -0.009 0.000 2.741 74 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 74 N C -0.760 174.741 175.510 -0.016 0.000 1.115 74 N CA 0.778 53.821 53.050 -0.012 0.000 0.724 74 N CB -0.503 37.979 38.487 -0.008 0.000 1.090 74 N HN 0.450 nan 8.380 nan 0.000 0.558 75 R N -1.607 118.882 120.500 -0.019 0.000 2.604 75 R HA 0.652 4.992 4.340 -0.000 0.000 0.287 75 R C -0.474 175.803 176.300 -0.037 0.000 0.970 75 R CA -0.908 55.179 56.100 -0.021 0.000 0.946 75 R CB 1.184 31.477 30.300 -0.012 0.000 1.127 75 R HN -0.068 nan 8.270 nan 0.000 0.473 76 V N 4.016 123.905 119.914 -0.042 0.000 2.485 76 V HA -0.020 4.100 4.120 -0.000 0.000 0.287 76 V C 0.943 176.991 176.094 -0.078 0.000 1.022 76 V CA -0.055 62.208 62.300 -0.062 0.000 1.067 76 V CB 1.075 32.863 31.823 -0.058 0.000 0.967 76 V HN 0.792 nan 8.190 nan 0.000 0.479 77 V N 4.981 124.837 119.914 -0.096 0.000 2.788 77 V HA 0.200 4.320 4.120 -0.000 0.000 0.241 77 V C 0.485 176.505 176.094 -0.124 0.000 1.083 77 V CA 0.787 63.022 62.300 -0.109 0.000 1.103 77 V CB 1.170 32.922 31.823 -0.117 0.000 0.800 77 V HN 0.590 nan 8.190 nan 0.000 0.476 78 V N -0.254 119.584 119.914 -0.127 0.000 2.760 78 V HA 0.912 5.032 4.120 -0.000 0.000 0.309 78 V C -1.258 174.779 176.094 -0.094 0.000 1.077 78 V CA 0.040 62.273 62.300 -0.112 0.000 0.910 78 V CB 1.700 33.453 31.823 -0.117 0.000 1.008 78 V HN 0.335 nan 8.190 nan 0.000 0.424 79 A N 6.785 129.565 122.820 -0.066 0.000 2.454 79 A HA 0.969 5.289 4.320 -0.000 0.000 0.302 79 A C -0.968 176.622 177.584 0.009 0.000 1.079 79 A CA -0.727 51.283 52.037 -0.044 0.000 0.731 79 A CB 2.096 21.072 19.000 -0.040 0.000 1.299 79 A HN 1.347 nan 8.150 nan 0.000 0.413 80 M N 1.614 121.239 119.600 0.041 0.000 2.267 80 M HA 0.573 5.053 4.480 -0.000 0.000 0.289 80 M C -1.111 175.342 176.300 0.254 0.000 1.043 80 M CA -0.086 55.315 55.300 0.168 0.000 0.928 80 M CB 1.960 34.735 32.600 0.292 0.000 1.613 80 M HN 0.699 nan 8.290 nan 0.000 0.450 81 S N 3.292 119.148 115.700 0.261 0.000 2.521 81 S HA 0.882 5.351 4.470 -0.000 0.000 0.295 81 S C -1.739 173.043 174.600 0.302 0.000 1.098 81 S CA -0.537 57.852 58.200 0.314 0.000 0.999 81 S CB 1.757 65.038 63.200 0.136 0.000 1.034 81 S HN 0.601 nan 8.310 nan 0.000 0.483 82 V N 4.811 124.948 119.914 0.372 0.000 2.808 82 V HA 0.689 4.809 4.120 -0.000 0.000 0.308 82 V C -0.505 175.732 176.094 0.237 0.000 1.099 82 V CA -0.532 61.944 62.300 0.292 0.000 0.920 82 V CB 2.144 34.181 31.823 0.357 0.000 1.014 82 V HN 0.852 nan 8.190 nan 0.000 0.425 83 V N 3.069 123.081 119.914 0.164 0.000 3.046 83 V HA 0.710 4.830 4.120 -0.000 0.000 0.316 83 V C -0.764 175.381 176.094 0.086 0.000 1.104 83 V CA -0.986 61.392 62.300 0.130 0.000 1.006 83 V CB 2.160 34.051 31.823 0.113 0.000 1.058 83 V HN 0.711 nan 8.190 nan 0.000 0.440 84 L N 2.343 123.602 121.223 0.061 0.000 2.295 84 L HA 0.570 4.910 4.340 -0.000 0.000 0.285 84 L C -0.217 176.676 176.870 0.037 0.000 1.035 84 L CA -0.406 54.458 54.840 0.040 0.000 0.806 84 L CB 1.449 43.517 42.059 0.015 0.000 1.214 84 L HN 0.830 nan 8.230 nan 0.000 0.426 85 N N 2.021 120.741 118.700 0.033 0.000 2.476 85 N HA 0.287 5.026 4.740 -0.000 0.000 0.276 85 N C 0.548 176.070 175.510 0.020 0.000 1.204 85 N CA -0.006 53.059 53.050 0.025 0.000 0.974 85 N CB 1.852 40.351 38.487 0.021 0.000 1.204 85 N HN 0.719 nan 8.380 nan 0.000 0.543 86 A N 0.331 123.160 122.820 0.016 0.000 1.969 86 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 86 A C 1.347 178.938 177.584 0.012 0.000 1.169 86 A CA 1.487 53.532 52.037 0.012 0.000 0.635 86 A CB -0.345 18.661 19.000 0.011 0.000 0.810 86 A HN 0.796 nan 8.150 nan 0.000 0.445 87 D N -2.082 118.326 120.400 0.013 0.000 2.317 87 D HA 0.156 4.795 4.640 -0.000 0.000 0.211 87 D C 1.283 177.593 176.300 0.017 0.000 0.966 87 D CA 1.226 55.234 54.000 0.013 0.000 0.876 87 D CB -0.232 40.575 40.800 0.012 0.000 0.927 87 D HN 0.762 nan 8.370 nan 0.000 0.519 88 G N 0.207 109.020 108.800 0.021 0.000 2.211 88 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.201 88 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.201 88 G C 0.094 175.017 174.900 0.039 0.000 0.997 88 G CA 0.069 45.184 45.100 0.025 0.000 0.652 88 G HN 0.391 nan 8.290 nan 0.000 0.500 89 V N 0.971 120.910 119.914 0.041 0.000 2.881 89 V HA 0.589 4.708 4.120 -0.000 0.000 0.303 89 V C 0.562 176.701 176.094 0.076 0.000 1.070 89 V CA -0.231 62.104 62.300 0.058 0.000 1.074 89 V CB 1.763 33.610 31.823 0.039 0.000 1.012 89 V HN 0.360 nan 8.190 nan 0.000 0.482 90 V N 6.143 126.133 119.914 0.127 0.000 2.347 90 V HA 0.634 4.754 4.120 -0.000 0.000 0.280 90 V C 0.025 176.202 176.094 0.138 0.000 1.021 90 V CA 0.107 62.516 62.300 0.180 0.000 0.847 90 V CB 1.337 33.342 31.823 0.303 0.000 0.990 90 V HN 1.066 nan 8.190 nan 0.000 0.444 91 S N 3.467 119.208 115.700 0.067 0.000 2.661 91 S HA 1.037 5.507 4.470 -0.000 0.000 0.285 91 S C -0.236 174.364 174.600 0.000 0.000 1.138 91 S CA 0.027 58.197 58.200 -0.050 0.000 0.855 91 S CB 2.563 65.723 63.200 -0.065 0.000 1.136 91 S HN 1.417 nan 8.310 nan 0.000 0.484 92 G N 0.849 109.615 108.800 -0.057 0.000 2.512 92 G HA2 0.315 4.275 3.960 -0.000 0.000 0.181 92 G HA3 0.315 4.275 3.960 -0.000 0.000 0.181 92 G C -2.235 172.647 174.900 -0.030 0.000 1.173 92 G CA -0.710 44.390 45.100 -0.001 0.000 0.988 92 G HN 0.788 nan 8.290 nan 0.000 0.485 93 N N -0.285 118.425 118.700 0.017 0.000 2.225 93 N HA 0.604 5.344 4.740 -0.000 0.000 0.298 93 N C -1.672 173.864 175.510 0.045 0.000 1.076 93 N CA -0.393 52.657 53.050 0.000 0.000 0.792 93 N CB 2.663 41.134 38.487 -0.026 0.000 1.498 93 N HN 0.609 nan 8.380 nan 0.000 0.474 94 L N 1.207 122.446 121.223 0.027 0.000 2.305 94 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 94 L C -0.488 176.379 176.870 -0.005 0.000 1.013 94 L CA -0.087 54.779 54.840 0.043 0.000 0.819 94 L CB 1.367 43.468 42.059 0.071 0.000 1.227 94 L HN 0.426 nan 8.230 nan 0.000 0.417 95 T N 5.322 119.862 114.554 -0.023 0.000 2.744 95 T HA 0.550 4.900 4.350 -0.000 0.000 0.291 95 T C -0.084 174.564 174.700 -0.088 0.000 0.957 95 T CA -0.331 61.727 62.100 -0.070 0.000 1.002 95 T CB 0.900 69.716 68.868 -0.087 0.000 0.919 95 T HN 0.553 nan 8.240 nan 0.000 0.468 96 V N 2.047 121.896 119.914 -0.108 0.000 3.096 96 V HA 0.784 4.904 4.120 -0.000 0.000 0.319 96 V C -2.814 173.169 176.094 -0.184 0.000 1.103 96 V CA -3.213 59.022 62.300 -0.110 0.000 1.016 96 V CB 1.143 32.930 31.823 -0.061 0.000 1.090 96 V HN 0.459 nan 8.190 nan 0.000 0.449 97 P HA 0.246 nan 4.420 nan 0.000 0.271 97 P C -0.661 176.530 177.300 -0.182 0.000 1.244 97 P CA -0.077 62.906 63.100 -0.195 0.000 0.793 97 P CB 0.111 31.765 31.700 -0.076 0.000 0.984 98 F N -0.219 119.724 119.950 -0.012 0.000 2.485 98 F HA 0.372 4.899 4.527 -0.000 0.000 0.327 98 F C 2.004 177.799 175.800 -0.008 0.000 1.203 98 F CA 1.245 59.239 58.000 -0.010 0.000 1.295 98 F CB -0.836 38.158 39.000 -0.010 0.000 1.191 98 F HN 0.633 nan 8.300 nan 0.000 0.588 99 G N 1.060 109.994 108.800 0.222 0.000 2.141 99 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.242 99 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.242 99 G C -0.214 174.729 174.900 0.072 0.000 0.982 99 G CA -0.413 44.754 45.100 0.112 0.000 0.662 99 G HN 0.348 nan 8.290 nan 0.000 0.527 100 I N 0.887 121.500 120.570 0.071 0.000 2.365 100 I HA 0.368 4.537 4.170 -0.000 0.000 0.291 100 I C 0.788 176.929 176.117 0.039 0.000 1.004 100 I CA -1.630 59.695 61.300 0.043 0.000 1.311 100 I CB 1.178 39.194 38.000 0.027 0.000 1.401 100 I HN 0.090 nan 8.210 nan 0.000 0.491 101 L N 7.676 128.916 121.223 0.029 0.000 2.597 101 L HA 0.040 4.380 4.340 -0.000 0.000 0.271 101 L C 0.964 177.847 176.870 0.021 0.000 1.157 101 L CA 0.782 55.636 54.840 0.024 0.000 0.928 101 L CB 0.710 42.781 42.059 0.020 0.000 1.216 101 L HN 0.481 nan 8.230 nan 0.000 0.481 102 V N 3.469 123.396 119.914 0.022 0.000 2.667 102 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 102 V C 2.064 178.166 176.094 0.012 0.000 1.065 102 V CA 1.757 64.068 62.300 0.019 0.000 1.083 102 V CB -0.007 31.829 31.823 0.022 0.000 0.692 102 V HN 1.071 nan 8.190 nan 0.000 0.468 103 S N -1.425 114.282 115.700 0.012 0.000 2.496 103 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 103 S C 0.885 175.491 174.600 0.009 0.000 0.996 103 S CA 0.218 58.424 58.200 0.009 0.000 0.927 103 S CB -0.066 63.139 63.200 0.008 0.000 0.774 103 S HN 0.530 nan 8.310 nan 0.000 0.524 104 K N 2.319 122.725 120.400 0.011 0.000 2.110 104 K HA 0.494 4.814 4.320 -0.000 0.000 0.263 104 K C -2.871 173.737 176.600 0.013 0.000 0.975 104 K CA -2.304 53.991 56.287 0.012 0.000 0.895 104 K CB 0.926 33.435 32.500 0.014 0.000 1.060 104 K HN 0.126 nan 8.250 nan 0.000 0.448 105 P HA 0.118 nan 4.420 nan 0.000 0.276 105 P C -0.880 176.430 177.300 0.017 0.000 1.252 105 P CA -0.597 62.510 63.100 0.012 0.000 0.802 105 P CB 0.597 32.305 31.700 0.013 0.000 1.035 106 V N 2.007 121.931 119.914 0.016 0.000 2.350 106 V HA 0.346 4.466 4.120 -0.000 0.000 0.276 106 V C 0.595 176.710 176.094 0.035 0.000 1.028 106 V CA -0.494 61.821 62.300 0.025 0.000 0.860 106 V CB 0.651 32.486 31.823 0.019 0.000 0.990 106 V HN 0.441 nan 8.190 nan 0.000 0.453 107 R N 4.418 124.948 120.500 0.050 0.000 2.265 107 R HA 0.627 4.967 4.340 -0.000 0.000 0.319 107 R C -1.539 174.819 176.300 0.096 0.000 1.006 107 R CA -0.660 55.480 56.100 0.066 0.000 0.880 107 R CB 0.928 31.265 30.300 0.062 0.000 1.077 107 R HN 0.568 nan 8.270 nan 0.000 0.454 108 L N 3.697 124.996 121.223 0.125 0.000 2.313 108 L HA 0.415 4.755 4.340 -0.000 0.000 0.283 108 L C -0.439 176.583 176.870 0.253 0.000 1.013 108 L CA -0.000 54.955 54.840 0.192 0.000 0.816 108 L CB 1.757 43.948 42.059 0.220 0.000 1.236 108 L HN 0.609 nan 8.230 nan 0.000 0.419 109 Q N 2.382 122.309 119.800 0.212 0.000 2.289 109 Q HA 0.518 4.858 4.340 -0.000 0.000 0.270 109 Q C -1.645 174.400 176.000 0.075 0.000 1.038 109 Q CA -0.718 55.175 55.803 0.149 0.000 0.812 109 Q CB 2.473 31.266 28.738 0.093 0.000 1.300 109 Q HN 0.404 nan 8.270 nan 0.000 0.427 110 V N 5.407 125.288 119.914 -0.054 0.000 2.405 110 V HA 0.079 4.199 4.120 -0.000 0.000 0.264 110 V C 0.543 176.585 176.094 -0.086 0.000 1.048 110 V CA 0.189 62.413 62.300 -0.127 0.000 0.966 110 V CB 0.438 32.068 31.823 -0.321 0.000 1.015 110 V HN 0.991 nan 8.190 nan 0.000 0.477 111 D N 4.206 124.583 120.400 -0.039 0.000 3.899 111 D HA -0.286 4.354 4.640 -0.000 0.000 0.146 111 D C 0.858 177.132 176.300 -0.043 0.000 0.820 111 D CA 2.162 56.131 54.000 -0.052 0.000 1.056 111 D CB -0.103 40.648 40.800 -0.081 0.000 0.474 111 D HN 0.842 nan 8.370 nan 0.000 0.457 112 E N 0.715 120.882 120.200 -0.055 0.000 2.734 112 E HA 0.411 4.760 4.350 -0.000 0.000 0.211 112 E C 0.647 177.222 176.600 -0.042 0.000 0.991 112 E CA 0.127 56.503 56.400 -0.040 0.000 1.065 112 E CB 0.981 30.656 29.700 -0.042 0.000 1.047 112 E HN 0.329 nan 8.360 nan 0.000 0.470 113 G N 0.640 109.405 108.800 -0.059 0.000 2.525 113 G HA2 0.070 4.030 3.960 -0.000 0.000 0.287 113 G HA3 0.070 4.030 3.960 -0.000 0.000 0.287 113 G C 0.469 175.338 174.900 -0.053 0.000 1.350 113 G CA -0.368 44.692 45.100 -0.067 0.000 1.039 113 G HN -0.023 nan 8.290 nan 0.000 0.513 114 K N -0.433 119.935 120.400 -0.054 0.000 2.426 114 K HA 0.256 4.576 4.320 -0.000 0.000 0.193 114 K C 1.286 177.874 176.600 -0.019 0.000 1.028 114 K CA 0.259 56.531 56.287 -0.026 0.000 1.047 114 K CB 0.409 32.898 32.500 -0.019 0.000 0.821 114 K HN 0.401 nan 8.250 nan 0.000 0.513 115 A N 1.753 124.519 122.820 -0.089 0.000 2.655 115 A HA 0.196 4.516 4.320 -0.000 0.000 0.297 115 A C -0.408 177.224 177.584 0.079 0.000 1.461 115 A CA 0.002 51.960 52.037 -0.132 0.000 1.146 115 A CB -0.211 18.442 19.000 -0.578 0.000 1.108 115 A HN -0.020 nan 8.150 nan 0.000 0.550 116 V N 4.874 124.928 119.914 0.234 0.000 2.444 116 V HA 0.391 4.510 4.120 -0.000 0.000 0.294 116 V C -0.064 176.191 176.094 0.268 0.000 1.022 116 V CA -0.298 62.154 62.300 0.253 0.000 0.850 116 V CB 1.523 33.422 31.823 0.126 0.000 0.992 116 V HN 0.736 nan 8.190 nan 0.000 0.426 117 I N 3.767 124.477 120.570 0.233 0.000 2.441 117 I HA 0.483 4.652 4.170 -0.000 0.000 0.295 117 I C -0.100 176.047 176.117 0.049 0.000 0.994 117 I CA -0.403 60.933 61.300 0.060 0.000 1.144 117 I CB 2.078 39.996 38.000 -0.137 0.000 1.314 117 I HN 0.620 nan 8.210 nan 0.000 0.445 118 E N 4.051 124.264 120.200 0.022 0.000 2.185 118 E HA 0.439 4.789 4.350 -0.000 0.000 0.261 118 E C -1.002 175.594 176.600 -0.008 0.000 0.879 118 E CA -0.232 56.178 56.400 0.017 0.000 0.756 118 E CB 1.942 31.656 29.700 0.024 0.000 1.152 118 E HN 0.584 nan 8.360 nan 0.000 0.416 119 T N 1.403 115.950 114.554 -0.012 0.000 2.716 119 T HA 0.849 5.199 4.350 -0.000 0.000 0.286 119 T C -0.616 174.075 174.700 -0.015 0.000 1.052 119 T CA -0.293 61.791 62.100 -0.027 0.000 1.024 119 T CB 1.632 70.465 68.868 -0.058 0.000 1.349 119 T HN 0.482 nan 8.240 nan 0.000 0.525 120 G N 0.243 109.032 108.800 -0.020 0.000 2.725 120 G HA2 0.653 4.612 3.960 -0.000 0.000 0.288 120 G HA3 0.653 4.612 3.960 -0.000 0.000 0.288 120 G C -1.092 173.799 174.900 -0.015 0.000 1.399 120 G CA -0.921 44.172 45.100 -0.011 0.000 0.859 120 G HN 0.870 nan 8.290 nan 0.000 0.479 121 I N 0.771 121.336 120.570 -0.008 0.000 2.556 121 I HA 0.129 4.298 4.170 -0.000 0.000 0.284 121 I C 1.810 177.922 176.117 -0.009 0.000 1.114 121 I CA -0.085 61.210 61.300 -0.008 0.000 1.418 121 I CB 1.482 39.483 38.000 0.001 0.000 1.394 121 I HN 0.752 nan 8.210 nan 0.000 0.552 122 R N 3.889 124.381 120.500 -0.014 0.000 2.105 122 R HA 0.113 4.452 4.340 -0.000 0.000 0.214 122 R C 0.550 176.847 176.300 -0.005 0.000 1.091 122 R CA 0.819 56.911 56.100 -0.013 0.000 1.007 122 R CB 0.514 30.801 30.300 -0.022 0.000 0.912 122 R HN 0.714 nan 8.270 nan 0.000 0.450 123 T N -1.381 113.172 114.554 -0.002 0.000 2.749 123 T HA 0.464 4.814 4.350 -0.000 0.000 0.310 123 T C -1.872 172.841 174.700 0.022 0.000 1.496 123 T CA -0.764 61.343 62.100 0.011 0.000 1.006 123 T CB 1.362 70.233 68.868 0.006 0.000 1.457 123 T HN 0.250 nan 8.240 nan 0.000 0.497 124 c N 2.393 121.025 118.600 0.052 0.000 2.563 124 c HA 0.938 5.508 4.570 -0.000 0.000 0.314 124 c C 0.131 174.289 174.090 0.113 0.000 1.199 124 c CA -0.729 55.656 56.329 0.094 0.000 1.564 124 c CB 0.557 43.185 42.510 0.197 0.000 2.173 124 c HN 0.845 nan 8.230 nan 0.000 0.485 125 V N -0.048 119.934 119.914 0.113 0.000 3.155 125 V HA 0.643 4.763 4.120 -0.000 0.000 0.313 125 V C -2.406 173.812 176.094 0.207 0.000 1.162 125 V CA -1.948 60.416 62.300 0.106 0.000 1.048 125 V CB 0.837 32.681 31.823 0.034 0.000 1.092 125 V HN 0.531 nan 8.190 nan 0.000 0.447 126 P HA -0.117 nan 4.420 nan 0.000 0.217 126 P C 1.363 178.791 177.300 0.213 0.000 1.148 126 P CA 2.331 65.574 63.100 0.239 0.000 0.828 126 P CB 0.021 31.788 31.700 0.111 0.000 0.783 127 A N -1.597 121.253 122.820 0.050 0.000 2.119 127 A HA 0.418 4.738 4.320 -0.000 0.000 0.216 127 A C 1.233 178.667 177.584 -0.249 0.000 1.152 127 A CA 1.360 53.361 52.037 -0.059 0.000 0.708 127 A CB -0.710 18.254 19.000 -0.060 0.000 0.805 127 A HN 0.363 nan 8.150 nan 0.000 0.460 128 G N -2.659 105.906 108.800 -0.391 0.000 2.325 128 G HA2 0.182 4.142 3.960 -0.000 0.000 0.285 128 G HA3 0.182 4.142 3.960 -0.000 0.000 0.285 128 G C -0.884 173.789 174.900 -0.378 0.000 1.303 128 G CA -0.351 44.278 45.100 -0.786 0.000 0.970 128 G HN 0.493 nan 8.290 nan 0.000 0.490 129 c N 1.000 119.415 118.600 -0.308 0.000 2.369 129 c HA 0.661 5.231 4.570 -0.000 0.000 0.358 129 c C 0.497 174.537 174.090 -0.084 0.000 1.274 129 c CA -0.654 55.609 56.329 -0.111 0.000 1.935 129 c CB -0.286 42.192 42.510 -0.054 0.000 2.431 129 c HN 0.490 nan 8.230 nan 0.000 0.545 130 I N 4.388 124.929 120.570 -0.049 0.000 2.315 130 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 130 I C -0.040 176.057 176.117 -0.034 0.000 1.006 130 I CA -0.153 61.121 61.300 -0.044 0.000 1.265 130 I CB 0.935 38.911 38.000 -0.039 0.000 1.387 130 I HN 0.306 nan 8.210 nan 0.000 0.475 131 V N 8.963 128.857 119.914 -0.033 0.000 2.313 131 V HA 0.305 4.424 4.120 -0.000 0.000 0.278 131 V C -2.253 173.814 176.094 -0.045 0.000 1.017 131 V CA -1.751 60.531 62.300 -0.031 0.000 0.823 131 V CB 1.504 33.316 31.823 -0.019 0.000 1.010 131 V HN 0.564 nan 8.190 nan 0.000 0.443 132 P HA 0.395 nan 4.420 nan 0.000 0.271 132 P C -0.678 176.539 177.300 -0.138 0.000 1.216 132 P CA 0.022 63.070 63.100 -0.086 0.000 0.771 132 P CB 0.545 32.199 31.700 -0.076 0.000 0.864 133 I N -0.111 120.332 120.570 -0.213 0.000 2.582 133 I HA 0.655 4.825 4.170 -0.000 0.000 0.292 133 I C -1.035 174.751 176.117 -0.551 0.000 1.066 133 I CA -1.223 59.828 61.300 -0.414 0.000 1.053 133 I CB 2.483 40.179 38.000 -0.507 0.000 1.241 133 I HN -0.081 nan 8.210 nan 0.000 0.421 134 V N 5.771 125.332 119.914 -0.587 0.000 2.483 134 V HA 0.487 4.607 4.120 -0.000 0.000 0.297 134 V C -0.761 175.038 176.094 -0.492 0.000 1.027 134 V CA -0.336 61.692 62.300 -0.454 0.000 0.855 134 V CB 1.658 33.357 31.823 -0.208 0.000 0.995 134 V HN 0.540 nan 8.190 nan 0.000 0.424 135 F N 3.164 123.081 119.950 -0.056 0.000 2.427 135 F HA 0.487 5.014 4.527 -0.000 0.000 0.346 135 F C 0.638 176.453 175.800 0.025 0.000 1.120 135 F CA -0.972 56.996 58.000 -0.054 0.000 1.033 135 F CB 1.368 40.392 39.000 0.040 0.000 1.126 135 F HN 0.666 nan 8.300 nan 0.000 0.462 136 D N 2.050 122.585 120.400 0.224 0.000 2.398 136 D HA 0.125 4.765 4.640 -0.000 0.000 0.247 136 D C 0.893 177.300 176.300 0.178 0.000 1.227 136 D CA -0.613 53.484 54.000 0.162 0.000 0.980 136 D CB 0.779 41.650 40.800 0.118 0.000 1.106 136 D HN 0.230 nan 8.370 nan 0.000 0.493 137 K N 0.527 120.997 120.400 0.117 0.000 2.113 137 K HA -0.186 4.133 4.320 -0.000 0.000 0.208 137 K C 1.536 178.184 176.600 0.080 0.000 1.047 137 K CA 1.465 57.805 56.287 0.089 0.000 0.928 137 K CB -0.742 31.793 32.500 0.057 0.000 0.716 137 K HN 0.498 nan 8.250 nan 0.000 0.446 138 N N -0.039 118.713 118.700 0.087 0.000 2.188 138 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 138 N C 1.822 177.360 175.510 0.048 0.000 1.018 138 N CA 0.762 53.846 53.050 0.057 0.000 0.858 138 N CB -0.244 38.278 38.487 0.059 0.000 0.989 138 N HN 0.158 nan 8.380 nan 0.000 0.426 139 Y N 1.058 121.362 120.300 0.007 0.000 2.263 139 Y HA -0.078 4.471 4.550 -0.000 0.000 0.292 139 Y C 2.087 177.900 175.900 -0.144 0.000 1.130 139 Y CA 0.791 58.869 58.100 -0.036 0.000 1.179 139 Y CB -0.217 38.285 38.460 0.071 0.000 0.998 139 Y HN -0.163 nan 8.280 nan 0.000 0.532 140 V N -0.092 119.893 119.914 0.119 0.000 2.332 140 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 140 V C 2.548 178.610 176.094 -0.053 0.000 1.055 140 V CA 1.863 64.182 62.300 0.032 0.000 1.038 140 V CB -1.427 30.474 31.823 0.130 0.000 0.651 140 V HN 0.526 nan 8.190 nan 0.000 0.450 141 A N -0.266 122.528 122.820 -0.043 0.000 1.933 141 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 141 A C 2.391 179.892 177.584 -0.139 0.000 1.175 141 A CA 1.951 53.947 52.037 -0.068 0.000 0.628 141 A CB -0.641 18.333 19.000 -0.043 0.000 0.814 141 A HN 0.574 nan 8.150 nan 0.000 0.444 142 A N -0.749 121.940 122.820 -0.217 0.000 1.930 142 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 142 A C 1.957 179.323 177.584 -0.362 0.000 1.175 142 A CA 1.470 53.325 52.037 -0.303 0.000 0.627 142 A CB -0.444 18.289 19.000 -0.444 0.000 0.815 142 A HN 0.372 nan 8.150 nan 0.000 0.443 143 L N -0.068 120.873 121.223 -0.470 0.000 2.083 143 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 143 L C 2.533 179.084 176.870 -0.532 0.000 1.083 143 L CA 1.726 56.154 54.840 -0.687 0.000 0.752 143 L CB -1.031 40.333 42.059 -1.158 0.000 0.899 143 L HN 0.375 nan 8.230 nan 0.000 0.433 144 R N -1.182 119.159 120.500 -0.266 0.000 2.115 144 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 144 R C 1.987 178.238 176.300 -0.082 0.000 1.111 144 R CA 1.157 57.214 56.100 -0.072 0.000 0.976 144 R CB -0.303 29.994 30.300 -0.005 0.000 0.870 144 R HN 0.346 nan 8.270 nan 0.000 0.445 145 A N 0.569 123.319 122.820 -0.117 0.000 2.195 145 A HA 0.220 4.540 4.320 -0.000 0.000 0.210 145 A C 1.090 178.618 177.584 -0.094 0.000 1.165 145 A CA 0.356 52.340 52.037 -0.090 0.000 0.806 145 A CB 0.120 19.067 19.000 -0.090 0.000 0.847 145 A HN 0.315 nan 8.150 nan 0.000 0.482 146 G N -1.054 107.666 108.800 -0.134 0.000 2.562 146 G HA2 0.426 4.385 3.960 -0.000 0.000 0.275 146 G HA3 0.426 4.385 3.960 -0.000 0.000 0.275 146 G C 0.430 175.306 174.900 -0.040 0.000 1.196 146 G CA -0.305 44.729 45.100 -0.110 0.000 0.908 146 G HN 0.250 nan 8.290 nan 0.000 0.524 147 K N -1.464 118.942 120.400 0.011 0.000 2.306 147 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 147 K C 0.294 177.073 176.600 0.298 0.000 1.083 147 K CA 0.396 56.758 56.287 0.124 0.000 0.959 147 K CB 0.385 32.929 32.500 0.073 0.000 0.994 147 K HN 0.576 nan 8.250 nan 0.000 0.492 148 H N -0.229 118.804 119.070 -0.061 0.000 2.679 148 H HA 0.226 4.782 4.556 -0.000 0.000 0.360 148 H C -1.626 173.706 175.328 0.007 0.000 1.105 148 H CA -1.107 54.921 56.048 -0.033 0.000 1.196 148 H CB 2.303 31.978 29.762 -0.145 0.000 1.636 148 H HN -0.124 nan 8.280 nan 0.000 0.531 149 L N 4.185 125.509 121.223 0.169 0.000 2.272 149 L HA 0.247 4.587 4.340 -0.000 0.000 0.284 149 L C -0.289 176.716 176.870 0.225 0.000 1.045 149 L CA -0.310 54.624 54.840 0.156 0.000 0.842 149 L CB 0.053 42.203 42.059 0.151 0.000 1.224 149 L HN 0.414 nan 8.230 nan 0.000 0.430 150 K N 4.903 125.423 120.400 0.200 0.000 2.298 150 K HA 0.435 4.755 4.320 -0.000 0.000 0.280 150 K C -1.033 175.674 176.600 0.179 0.000 1.032 150 K CA -0.665 55.752 56.287 0.217 0.000 0.958 150 K CB 0.974 33.569 32.500 0.158 0.000 0.978 150 K HN 0.350 nan 8.250 nan 0.000 0.472 151 L N 1.855 123.179 121.223 0.168 0.000 2.334 151 L HA 0.572 4.912 4.340 -0.000 0.000 0.276 151 L C -0.211 176.716 176.870 0.094 0.000 1.014 151 L CA -0.697 54.214 54.840 0.118 0.000 0.815 151 L CB 1.282 43.394 42.059 0.089 0.000 1.268 151 L HN 0.751 nan 8.230 nan 0.000 0.428 152 A N 5.416 128.282 122.820 0.077 0.000 2.359 152 A HA 0.933 5.253 4.320 -0.000 0.000 0.303 152 A C -0.516 177.095 177.584 0.046 0.000 1.066 152 A CA -0.472 51.601 52.037 0.060 0.000 0.730 152 A CB 1.624 20.660 19.000 0.060 0.000 1.211 152 A HN 0.772 nan 8.150 nan 0.000 0.439 153 M N 0.083 119.704 119.600 0.036 0.000 2.755 153 M HA 0.702 5.182 4.480 -0.000 0.000 0.273 153 M C -1.245 175.070 176.300 0.025 0.000 1.278 153 M CA -0.524 54.793 55.300 0.028 0.000 0.819 153 M CB 1.774 34.387 32.600 0.022 0.000 1.694 153 M HN 0.325 nan 8.290 nan 0.000 0.460 154 T N 1.885 116.452 114.554 0.022 0.000 2.797 154 T HA 0.640 4.989 4.350 -0.000 0.000 0.279 154 T C -0.110 174.604 174.700 0.022 0.000 0.991 154 T CA -0.518 61.595 62.100 0.021 0.000 0.979 154 T CB 1.083 69.963 68.868 0.020 0.000 0.943 154 T HN 0.495 nan 8.240 nan 0.000 0.444 155 I N 2.310 122.893 120.570 0.022 0.000 2.441 155 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 155 I C 0.921 177.052 176.117 0.023 0.000 1.049 155 I CA -0.646 60.669 61.300 0.024 0.000 1.381 155 I CB 0.803 38.816 38.000 0.023 0.000 1.409 155 I HN 0.683 nan 8.210 nan 0.000 0.523 156 A N 6.324 129.160 122.820 0.026 0.000 2.915 156 A HA 0.644 4.964 4.320 -0.000 0.000 0.292 156 A C 0.227 177.822 177.584 0.019 0.000 1.632 156 A CA -0.032 52.018 52.037 0.022 0.000 1.337 156 A CB -0.652 18.363 19.000 0.025 0.000 1.111 156 A HN 0.819 nan 8.150 nan 0.000 0.569 157 A N 2.861 125.690 122.820 0.016 0.000 2.594 157 A HA 0.826 5.145 4.320 -0.000 0.000 0.291 157 A C -3.134 174.457 177.584 0.011 0.000 1.105 157 A CA -1.691 50.354 52.037 0.013 0.000 0.694 157 A CB 0.746 19.755 19.000 0.015 0.000 1.291 157 A HN 0.362 nan 8.150 nan 0.000 0.410 158 P HA 0.322 nan 4.420 nan 0.000 0.260 158 P C 0.997 178.302 177.300 0.009 0.000 1.185 158 P CA 2.170 65.275 63.100 0.008 0.000 0.763 158 P CB 0.484 32.188 31.700 0.006 0.000 0.776 159 G N 2.680 111.485 108.800 0.009 0.000 2.232 159 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.226 159 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.226 159 G C 0.062 174.968 174.900 0.011 0.000 0.996 159 G CA 0.002 45.108 45.100 0.010 0.000 0.626 159 G HN 0.554 nan 8.290 nan 0.000 0.509 160 E N 0.175 120.382 120.200 0.012 0.000 2.273 160 E HA -0.149 4.201 4.350 -0.000 0.000 0.177 160 E C -2.280 174.329 176.600 0.015 0.000 1.511 160 E CA 0.588 56.996 56.400 0.014 0.000 0.675 160 E CB -0.958 28.750 29.700 0.013 0.000 1.094 160 E HN 0.570 nan 8.360 nan 0.000 0.348 161 P HA 0.188 nan 4.420 nan 0.000 0.275 161 P C -2.391 174.920 177.300 0.019 0.000 1.228 161 P CA -1.286 61.825 63.100 0.017 0.000 0.786 161 P CB 0.350 32.060 31.700 0.017 0.000 0.927 162 P HA 0.219 nan 4.420 nan 0.000 0.277 162 P C -1.132 176.183 177.300 0.026 0.000 1.240 162 P CA -0.290 62.824 63.100 0.024 0.000 0.798 162 P CB 0.649 32.365 31.700 0.026 0.000 0.979 163 L N 3.278 124.517 121.223 0.027 0.000 2.318 163 L HA 0.428 4.768 4.340 -0.000 0.000 0.277 163 L C 0.306 177.199 176.870 0.037 0.000 1.008 163 L CA 0.169 55.026 54.840 0.027 0.000 0.846 163 L CB 0.303 42.374 42.059 0.019 0.000 1.220 163 L HN 0.169 nan 8.230 nan 0.000 0.423 164 N N 1.480 120.208 118.700 0.047 0.000 2.159 164 N HA 0.049 4.788 4.740 -0.000 0.000 0.217 164 N C 0.242 175.811 175.510 0.098 0.000 1.223 164 N CA 0.401 53.491 53.050 0.066 0.000 0.896 164 N CB 0.529 39.052 38.487 0.060 0.000 1.064 164 N HN 0.710 nan 8.380 nan 0.000 0.518 165 D N -0.230 120.224 120.400 0.090 0.000 2.340 165 D HA 0.029 4.669 4.640 -0.000 0.000 0.220 165 D C 0.271 176.650 176.300 0.131 0.000 1.039 165 D CA -0.088 53.995 54.000 0.137 0.000 0.866 165 D CB 0.111 40.972 40.800 0.103 0.000 0.913 165 D HN -0.054 nan 8.370 nan 0.000 0.523 166 L N 0.958 122.210 121.223 0.049 0.000 2.375 166 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 166 L C -0.201 176.694 176.870 0.041 0.000 1.107 166 L CA -0.678 54.097 54.840 -0.108 0.000 0.806 166 L CB 0.576 42.579 42.059 -0.093 0.000 1.146 166 L HN 0.088 nan 8.230 nan 0.000 0.447 167 F N 0.279 120.249 119.950 0.032 0.000 2.711 167 F HA 0.791 5.317 4.527 -0.000 0.000 0.313 167 F C -1.145 174.647 175.800 -0.014 0.000 1.141 167 F CA -1.355 56.663 58.000 0.031 0.000 0.941 167 F CB 1.134 40.169 39.000 0.060 0.000 1.349 167 F HN -0.002 nan 8.300 nan 0.000 0.464 168 V N 1.761 121.835 119.914 0.267 0.000 2.448 168 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 168 V C -0.560 175.645 176.094 0.186 0.000 1.025 168 V CA -0.737 61.673 62.300 0.183 0.000 0.859 168 V CB 1.496 33.445 31.823 0.210 0.000 0.988 168 V HN 0.780 nan 8.190 nan 0.000 0.431 169 Q N 3.739 123.606 119.800 0.112 0.000 2.314 169 Q HA 0.379 4.718 4.340 -0.000 0.000 0.258 169 Q C 0.261 176.447 176.000 0.310 0.000 0.954 169 Q CA -0.127 55.689 55.803 0.022 0.000 0.890 169 Q CB 1.327 30.059 28.738 -0.010 0.000 1.210 169 Q HN 0.647 nan 8.270 nan 0.000 0.410 170 L N 1.479 122.872 121.223 0.283 0.000 2.667 170 L HA 0.125 4.465 4.340 -0.000 0.000 0.232 170 L C 0.680 177.753 176.870 0.337 0.000 1.138 170 L CA -0.217 54.852 54.840 0.381 0.000 0.921 170 L CB 0.034 42.143 42.059 0.083 0.000 1.180 170 L HN 0.656 nan 8.230 nan 0.000 0.487 171 N N 1.560 120.448 118.700 0.313 0.000 2.429 171 N HA 0.005 4.744 4.740 -0.000 0.000 0.271 171 N C 1.002 176.713 175.510 0.336 0.000 1.272 171 N CA 1.271 54.470 53.050 0.247 0.000 0.921 171 N CB 0.759 39.353 38.487 0.178 0.000 1.128 171 N HN 0.402 nan 8.380 nan 0.000 0.481 172 G N 3.917 112.853 108.800 0.227 0.000 2.179 172 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 172 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 172 G C 0.537 175.455 174.900 0.030 0.000 0.990 172 G CA 0.172 45.394 45.100 0.202 0.000 0.646 172 G HN 0.603 nan 8.290 nan 0.000 0.517 173 F N 2.086 121.862 119.950 -0.290 0.000 2.095 173 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 173 F C 2.663 178.226 175.800 -0.395 0.000 1.104 173 F CA 2.777 60.379 58.000 -0.664 0.000 1.232 173 F CB -0.278 38.337 39.000 -0.642 0.000 0.987 173 F HN 0.252 nan 8.300 nan 0.000 0.475 174 S N 0.225 115.929 115.700 0.008 0.000 2.356 174 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 174 S C 1.943 176.441 174.600 -0.169 0.000 1.032 174 S CA 1.769 59.947 58.200 -0.037 0.000 1.005 174 S CB -0.505 62.701 63.200 0.009 0.000 0.867 174 S HN 0.474 nan 8.310 nan 0.000 0.449 175 N N 1.520 120.126 118.700 -0.156 0.000 2.188 175 N HA 0.051 4.791 4.740 -0.000 0.000 0.184 175 N C 1.792 176.967 175.510 -0.558 0.000 1.018 175 N CA 1.246 54.152 53.050 -0.239 0.000 0.858 175 N CB -0.744 37.706 38.487 -0.061 0.000 0.989 175 N HN 0.499 nan 8.380 nan 0.000 0.426 176 A N 0.565 123.075 122.820 -0.518 0.000 1.969 176 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 176 A C 2.162 179.433 177.584 -0.522 0.000 1.169 176 A CA 0.756 52.435 52.037 -0.596 0.000 0.635 176 A CB -0.472 18.355 19.000 -0.287 0.000 0.810 176 A HN 0.214 nan 8.150 nan 0.000 0.445 177 L N 0.251 121.150 121.223 -0.539 0.000 2.109 177 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 177 L C 1.698 178.400 176.870 -0.280 0.000 1.086 177 L CA 1.825 56.404 54.840 -0.435 0.000 0.760 177 L CB -0.794 40.981 42.059 -0.474 0.000 0.910 177 L HN 0.285 nan 8.230 nan 0.000 0.437 178 N N -0.027 118.511 118.700 -0.270 0.000 2.149 178 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 178 N C 1.981 177.363 175.510 -0.213 0.000 1.019 178 N CA 1.176 54.104 53.050 -0.203 0.000 0.857 178 N CB -0.340 38.038 38.487 -0.182 0.000 0.997 178 N HN 0.235 nan 8.380 nan 0.000 0.426 179 R N 0.701 121.005 120.500 -0.326 0.000 2.092 179 R HA 0.077 4.417 4.340 -0.000 0.000 0.231 179 R C 1.796 177.996 176.300 -0.166 0.000 1.119 179 R CA 0.725 56.659 56.100 -0.276 0.000 0.970 179 R CB -0.783 29.230 30.300 -0.478 0.000 0.864 179 R HN 0.083 nan 8.270 nan 0.000 0.440 180 L N 0.197 121.313 121.223 -0.179 0.000 2.083 180 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 180 L C 2.070 178.895 176.870 -0.075 0.000 1.083 180 L CA 1.510 56.285 54.840 -0.108 0.000 0.752 180 L CB -0.416 41.573 42.059 -0.117 0.000 0.899 180 L HN 0.220 nan 8.230 nan 0.000 0.433 181 I N -1.163 119.354 120.570 -0.089 0.000 2.252 181 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 181 I C 2.513 178.602 176.117 -0.047 0.000 1.102 181 I CA 1.178 62.443 61.300 -0.059 0.000 1.385 181 I CB -0.529 37.434 38.000 -0.062 0.000 1.064 181 I HN 0.213 nan 8.210 nan 0.000 0.414 182 A N 0.589 123.374 122.820 -0.059 0.000 1.972 182 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 182 A C 2.255 179.823 177.584 -0.027 0.000 1.169 182 A CA 1.324 53.336 52.037 -0.042 0.000 0.635 182 A CB -0.719 18.253 19.000 -0.048 0.000 0.810 182 A HN 0.400 nan 8.150 nan 0.000 0.446 183 L N -1.052 120.153 121.223 -0.030 0.000 2.313 183 L HA -0.120 4.219 4.340 -0.000 0.000 0.214 183 L C 2.732 179.597 176.870 -0.007 0.000 1.119 183 L CA 0.718 55.550 54.840 -0.015 0.000 0.809 183 L CB -0.284 41.767 42.059 -0.014 0.000 0.933 183 L HN 0.465 nan 8.230 nan 0.000 0.449 184 Q N 0.060 119.854 119.800 -0.011 0.000 2.123 184 Q HA -0.188 4.151 4.340 -0.000 0.000 0.199 184 Q C 2.032 178.030 176.000 -0.003 0.000 0.966 184 Q CA 1.250 57.050 55.803 -0.003 0.000 0.845 184 Q CB 0.143 28.878 28.738 -0.005 0.000 0.907 184 Q HN 0.464 nan 8.270 nan 0.000 0.439 185 K N 0.370 120.766 120.400 -0.007 0.000 2.217 185 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 185 K C 0.664 177.263 176.600 -0.002 0.000 1.051 185 K CA 0.510 56.794 56.287 -0.005 0.000 0.952 185 K CB 0.144 32.639 32.500 -0.008 0.000 0.736 185 K HN 0.230 nan 8.250 nan 0.000 0.453 186 E N 0.000 120.199 120.200 -0.002 0.000 2.725 186 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 186 E CA 0.000 56.401 56.400 0.001 0.000 0.976 186 E CB 0.000 29.701 29.700 0.001 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440