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 2xst_1_A DATA FIRST_RESID 20 DATA SEQUENCE AEVLLQPDFN AEKFSGLWYV VSMASDCRVF LGKKDHLSMS TRAIRPTEEG DATA SEQUENCE GLHVHMEFPX XXXXNQVDAE YLKVGSEGHF RVPALGYLDV RIVDTDYSSF DATA SEQUENCE AVLYIYKELE GALSTMVQLY SRTQDVSPQA LKSFQDFYPT LGLPKDMMVM DATA SEQUENCE LPQS 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.534 177.584 -0.084 0.000 1.274 20 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 20 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 21 E N 0.335 120.495 120.200 -0.066 0.000 2.529 21 E HA 0.208 4.556 4.350 -0.004 0.000 0.259 21 E C -0.512 176.051 176.600 -0.061 0.000 0.966 21 E CA 0.546 56.900 56.400 -0.075 0.000 0.937 21 E CB 0.756 30.421 29.700 -0.057 0.000 0.923 21 E HN 0.280 nan 8.360 nan 0.000 0.468 22 V N 6.523 126.345 119.914 -0.153 0.000 2.284 22 V HA 0.154 4.271 4.120 -0.004 0.000 0.274 22 V C -0.397 175.566 176.094 -0.218 0.000 1.023 22 V CA -0.589 61.596 62.300 -0.191 0.000 0.808 22 V CB 0.586 32.076 31.823 -0.555 0.000 1.035 22 V HN 0.457 nan 8.190 nan 0.000 0.445 23 L N 4.687 125.817 121.223 -0.155 0.000 2.312 23 L HA 0.474 4.812 4.340 -0.004 0.000 0.281 23 L C 0.110 176.869 176.870 -0.186 0.000 1.070 23 L CA 0.010 54.754 54.840 -0.160 0.000 0.805 23 L CB 1.431 43.425 42.059 -0.108 0.000 1.174 23 L HN 0.434 nan 8.230 nan 0.000 0.434 24 L N 2.965 124.070 121.223 -0.196 0.000 2.456 24 L HA 0.116 4.453 4.340 -0.004 0.000 0.272 24 L C 0.714 177.503 176.870 -0.135 0.000 1.189 24 L CA 0.070 54.793 54.840 -0.195 0.000 0.846 24 L CB 0.490 42.425 42.059 -0.207 0.000 1.111 24 L HN 0.660 nan 8.230 nan 0.000 0.475 25 Q N 4.841 124.568 119.800 -0.121 0.000 2.332 25 Q HA 0.220 4.558 4.340 -0.004 0.000 0.263 25 Q C -2.267 173.736 176.000 0.004 0.000 0.979 25 Q CA -1.386 54.383 55.803 -0.056 0.000 0.885 25 Q CB 1.091 29.798 28.738 -0.051 0.000 1.218 25 Q HN 0.293 nan 8.270 nan 0.000 0.405 26 P HA 0.013 nan 4.420 nan 0.000 0.272 26 P C -1.135 176.220 177.300 0.092 0.000 1.240 26 P CA 0.018 63.140 63.100 0.037 0.000 0.791 26 P CB 0.422 32.135 31.700 0.021 0.000 0.978 27 D N -1.134 119.321 120.400 0.091 0.000 2.708 27 D HA -0.229 4.409 4.640 -0.004 0.000 0.236 27 D C -0.228 176.169 176.300 0.161 0.000 1.146 27 D CA 0.640 54.700 54.000 0.100 0.000 0.662 27 D CB -1.519 39.322 40.800 0.069 0.000 1.059 27 D HN 0.303 nan 8.370 nan 0.000 0.428 28 F N 1.584 121.568 119.950 0.058 0.000 2.608 28 F HA 0.068 4.593 4.527 -0.004 0.000 0.380 28 F C 0.741 176.618 175.800 0.129 0.000 1.083 28 F CA -0.079 57.990 58.000 0.115 0.000 1.266 28 F CB 0.438 39.443 39.000 0.009 0.000 1.076 28 F HN -0.122 nan 8.300 nan 0.000 0.574 29 N N 5.225 123.529 118.700 -0.661 0.000 2.564 29 N HA 0.309 5.046 4.740 -0.004 0.000 0.248 29 N C 0.369 175.437 175.510 -0.737 0.000 0.986 29 N CA 0.250 52.965 53.050 -0.558 0.000 0.921 29 N CB 1.492 39.674 38.487 -0.509 0.000 1.136 29 N HN 0.808 nan 8.380 nan 0.000 0.509 30 A N 3.507 126.101 122.820 -0.376 0.000 2.019 30 A HA -0.117 4.201 4.320 -0.004 0.000 0.219 30 A C 1.730 179.352 177.584 0.064 0.000 1.164 30 A CA 1.308 53.354 52.037 0.014 0.000 0.644 30 A CB -0.166 19.018 19.000 0.306 0.000 0.805 30 A HN 0.793 nan 8.150 nan 0.000 0.449 31 E N -0.235 119.943 120.200 -0.037 0.000 2.107 31 E HA -0.137 4.210 4.350 -0.004 0.000 0.191 31 E C 1.875 178.443 176.600 -0.053 0.000 0.982 31 E CA 1.149 57.535 56.400 -0.024 0.000 0.809 31 E CB -0.112 29.558 29.700 -0.050 0.000 0.756 31 E HN 0.576 nan 8.360 nan 0.000 0.459 32 K N -0.049 120.239 120.400 -0.187 0.000 2.288 32 K HA -0.068 4.250 4.320 -0.004 0.000 0.201 32 K C 1.548 178.224 176.600 0.126 0.000 1.048 32 K CA 0.518 56.667 56.287 -0.230 0.000 0.956 32 K CB 0.011 32.041 32.500 -0.783 0.000 0.746 32 K HN 0.053 nan 8.250 nan 0.000 0.461 33 F N 1.662 121.694 119.950 0.136 0.000 2.780 33 F HA 0.086 4.610 4.527 -0.005 0.000 0.299 33 F C 0.768 176.860 175.800 0.487 0.000 1.146 33 F CA 0.001 58.312 58.000 0.518 0.000 1.428 33 F CB 0.190 39.471 39.000 0.469 0.000 1.115 33 F HN -0.236 nan 8.300 nan 0.000 0.583 34 S N -0.236 115.613 115.700 0.250 0.000 2.626 34 S HA 0.529 4.997 4.470 -0.004 0.000 0.257 34 S C 0.545 175.120 174.600 -0.042 0.000 1.288 34 S CA 0.119 58.398 58.200 0.132 0.000 0.980 34 S CB 0.122 63.374 63.200 0.087 0.000 0.975 34 S HN 0.742 nan 8.310 nan 0.000 0.577 35 G N -0.517 108.245 108.800 -0.064 0.000 2.587 35 G HA2 -0.109 3.848 3.960 -0.004 0.000 0.212 35 G HA3 -0.109 3.848 3.960 -0.004 0.000 0.212 35 G C -1.151 173.599 174.900 -0.251 0.000 1.327 35 G CA -0.292 44.699 45.100 -0.182 0.000 0.898 35 G HN 0.817 nan 8.290 nan 0.000 0.551 36 L N -0.184 120.827 121.223 -0.353 0.000 2.292 36 L HA 0.848 5.185 4.340 -0.004 0.000 0.284 36 L C -0.598 175.985 176.870 -0.478 0.000 1.065 36 L CA -0.613 54.022 54.840 -0.341 0.000 0.806 36 L CB 0.722 42.614 42.059 -0.277 0.000 1.175 36 L HN 0.606 nan 8.230 nan 0.000 0.431 37 W N 3.574 124.624 121.300 -0.416 0.000 2.950 37 W HA 0.521 5.178 4.660 -0.005 0.000 0.340 37 W C -1.342 174.822 176.519 -0.592 0.000 1.139 37 W CA -0.387 56.708 57.345 -0.418 0.000 1.188 37 W CB 1.315 30.423 29.460 -0.586 0.000 1.426 37 W HN 0.272 nan 8.180 nan 0.000 0.531 38 Y N 1.023 121.337 120.300 0.024 0.000 2.352 38 Y HA 0.491 5.038 4.550 -0.005 0.000 0.339 38 Y C 0.176 176.044 175.900 -0.054 0.000 0.992 38 Y CA -1.216 56.855 58.100 -0.047 0.000 1.100 38 Y CB 1.268 39.727 38.460 -0.001 0.000 1.192 38 Y HN -0.053 nan 8.280 nan 0.000 0.458 39 V N 5.085 125.019 119.914 0.034 0.000 2.405 39 V HA 0.036 4.153 4.120 -0.004 0.000 0.264 39 V C 0.696 176.861 176.094 0.118 0.000 1.048 39 V CA -0.088 62.268 62.300 0.094 0.000 0.966 39 V CB 0.338 32.221 31.823 0.099 0.000 1.015 39 V HN 0.852 nan 8.190 nan 0.000 0.477 40 V N 1.586 121.554 119.914 0.091 0.000 3.523 40 V HA 0.429 4.547 4.120 -0.004 0.000 0.255 40 V C 0.637 176.700 176.094 -0.052 0.000 1.226 40 V CA 0.556 62.878 62.300 0.037 0.000 1.092 40 V CB 0.771 32.620 31.823 0.043 0.000 0.817 40 V HN 0.648 nan 8.190 nan 0.000 0.458 41 S N -0.254 115.349 115.700 -0.163 0.000 2.556 41 S HA 0.859 5.326 4.470 -0.004 0.000 0.271 41 S C -1.110 173.311 174.600 -0.297 0.000 1.135 41 S CA -0.643 57.357 58.200 -0.333 0.000 0.858 41 S CB 1.863 64.585 63.200 -0.796 0.000 1.114 41 S HN 0.398 nan 8.310 nan 0.000 0.468 42 M N 2.350 121.902 119.600 -0.079 0.000 2.470 42 M HA 0.723 5.201 4.480 -0.004 0.000 0.285 42 M C -1.295 175.070 176.300 0.108 0.000 1.213 42 M CA -0.603 54.715 55.300 0.030 0.000 0.901 42 M CB 2.427 35.033 32.600 0.010 0.000 1.718 42 M HN 0.718 nan 8.290 nan 0.000 0.469 43 A N 1.525 124.316 122.820 -0.048 0.000 2.408 43 A HA 0.904 5.221 4.320 -0.004 0.000 0.295 43 A C -1.158 176.239 177.584 -0.311 0.000 1.040 43 A CA -0.599 51.328 52.037 -0.184 0.000 0.707 43 A CB 1.932 20.672 19.000 -0.433 0.000 1.235 43 A HN 0.704 nan 8.150 nan 0.000 0.418 44 S N 0.537 116.056 115.700 -0.302 0.000 2.552 44 S HA 0.499 4.967 4.470 -0.004 0.000 0.272 44 S C -0.893 173.706 174.600 -0.002 0.000 1.150 44 S CA 0.097 58.131 58.200 -0.278 0.000 0.849 44 S CB 1.355 64.174 63.200 -0.636 0.000 1.113 44 S HN 0.899 nan 8.310 nan 0.000 0.458 45 D N 0.785 121.179 120.400 -0.011 0.000 2.340 45 D HA 0.074 4.711 4.640 -0.004 0.000 0.217 45 D C 0.928 177.257 176.300 0.049 0.000 1.081 45 D CA -0.140 53.885 54.000 0.042 0.000 0.842 45 D CB -0.788 40.022 40.800 0.017 0.000 0.934 45 D HN 0.362 nan 8.370 nan 0.000 0.511 46 C N 1.995 121.323 119.300 0.047 0.000 2.648 46 C HA 0.147 4.605 4.460 -0.004 0.000 0.406 46 C C 1.938 177.005 174.990 0.128 0.000 1.406 46 C CA -0.473 58.582 59.018 0.061 0.000 1.610 46 C CB -0.647 27.122 27.740 0.047 0.000 2.451 46 C HN 0.275 nan 8.230 nan 0.000 0.608 47 R N 3.534 124.073 120.500 0.066 0.000 2.120 47 R HA -0.087 4.250 4.340 -0.004 0.000 0.234 47 R C 1.887 178.214 176.300 0.045 0.000 1.123 47 R CA 1.422 57.551 56.100 0.049 0.000 0.975 47 R CB -0.190 30.123 30.300 0.023 0.000 0.866 47 R HN 0.806 nan 8.270 nan 0.000 0.446 48 V N 0.752 120.702 119.914 0.060 0.000 2.307 48 V HA -0.237 3.880 4.120 -0.004 0.000 0.245 48 V C 1.970 178.105 176.094 0.067 0.000 1.045 48 V CA 1.722 64.050 62.300 0.048 0.000 1.024 48 V CB -0.632 31.217 31.823 0.043 0.000 0.651 48 V HN 0.203 nan 8.190 nan 0.000 0.449 49 F N 0.790 120.733 119.950 -0.011 0.000 2.095 49 F HA -0.205 4.320 4.527 -0.003 0.000 0.298 49 F C 2.037 177.834 175.800 -0.004 0.000 1.104 49 F CA 1.783 59.780 58.000 -0.005 0.000 1.232 49 F CB -0.396 38.602 39.000 -0.004 0.000 0.987 49 F HN 0.030 nan 8.300 nan 0.000 0.475 50 L N 0.148 121.298 121.223 -0.122 0.000 2.131 50 L HA -0.142 4.195 4.340 -0.004 0.000 0.210 50 L C 2.777 179.513 176.870 -0.224 0.000 1.092 50 L CA 1.244 55.943 54.840 -0.235 0.000 0.759 50 L CB -1.513 40.540 42.059 -0.010 0.000 0.903 50 L HN 0.401 nan 8.230 nan 0.000 0.435 51 G N 0.739 109.457 108.800 -0.136 0.000 2.422 51 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.218 51 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.218 51 G C 1.503 176.326 174.900 -0.128 0.000 1.140 51 G CA 0.761 45.800 45.100 -0.103 0.000 0.775 51 G HN 0.539 nan 8.290 nan 0.000 0.545 52 K N 0.053 120.350 120.400 -0.172 0.000 2.374 52 K HA 0.384 4.702 4.320 -0.004 0.000 0.202 52 K C 1.714 178.182 176.600 -0.220 0.000 1.040 52 K CA -0.130 56.069 56.287 -0.148 0.000 1.085 52 K CB 0.237 32.686 32.500 -0.085 0.000 0.873 52 K HN 0.115 nan 8.250 nan 0.000 0.539 53 K N 1.809 121.957 120.400 -0.420 0.000 2.049 53 K HA -0.226 4.091 4.320 -0.004 0.000 0.219 53 K C 0.794 177.266 176.600 -0.214 0.000 1.056 53 K CA 2.403 58.369 56.287 -0.534 0.000 0.946 53 K CB -0.085 32.059 32.500 -0.593 0.000 0.723 53 K HN 0.248 nan 8.250 nan 0.000 0.453 54 D N -1.295 119.017 120.400 -0.147 0.000 2.363 54 D HA -0.054 4.583 4.640 -0.004 0.000 0.220 54 D C 1.344 177.617 176.300 -0.044 0.000 0.994 54 D CA 0.678 54.635 54.000 -0.072 0.000 0.890 54 D CB 0.006 40.771 40.800 -0.059 0.000 0.906 54 D HN 0.369 nan 8.370 nan 0.000 0.530 55 H N -0.850 118.189 119.070 -0.052 0.000 2.592 55 H HA 0.258 4.811 4.556 -0.004 0.000 0.265 55 H C 1.339 176.666 175.328 -0.001 0.000 0.955 55 H CA -0.400 55.633 56.048 -0.025 0.000 1.175 55 H CB 0.565 30.308 29.762 -0.032 0.000 1.433 55 H HN 0.098 nan 8.280 nan 0.000 0.537 56 L N 0.930 122.156 121.223 0.004 0.000 2.452 56 L HA 0.348 4.685 4.340 -0.004 0.000 0.267 56 L C 0.264 177.177 176.870 0.071 0.000 1.188 56 L CA 0.040 54.913 54.840 0.055 0.000 0.821 56 L CB 0.908 43.021 42.059 0.090 0.000 1.102 56 L HN 0.175 nan 8.230 nan 0.000 0.470 57 S N 1.325 117.087 115.700 0.104 0.000 2.634 57 S HA 0.464 4.931 4.470 -0.004 0.000 0.296 57 S C -0.427 174.252 174.600 0.131 0.000 1.104 57 S CA -0.762 57.498 58.200 0.101 0.000 0.920 57 S CB 1.958 65.213 63.200 0.092 0.000 1.111 57 S HN 0.544 nan 8.310 nan 0.000 0.493 58 M N 2.894 122.561 119.600 0.111 0.000 2.245 58 M HA 0.107 4.584 4.480 -0.004 0.000 0.335 58 M C -0.065 176.313 176.300 0.129 0.000 1.155 58 M CA 0.585 55.961 55.300 0.126 0.000 1.055 58 M CB 0.066 32.736 32.600 0.118 0.000 1.670 58 M HN 0.850 nan 8.290 nan 0.000 0.447 59 S N 2.450 118.200 115.700 0.085 0.000 2.661 59 S HA 0.828 5.295 4.470 -0.004 0.000 0.285 59 S C -0.565 173.917 174.600 -0.198 0.000 1.138 59 S CA -0.625 57.532 58.200 -0.073 0.000 0.855 59 S CB 1.855 64.947 63.200 -0.180 0.000 1.136 59 S HN 0.769 nan 8.310 nan 0.000 0.484 60 T N -0.396 113.935 114.554 -0.372 0.000 2.940 60 T HA 0.772 5.119 4.350 -0.004 0.000 0.288 60 T C -0.922 173.522 174.700 -0.428 0.000 1.033 60 T CA -1.047 60.771 62.100 -0.471 0.000 1.033 60 T CB 0.996 69.561 68.868 -0.506 0.000 1.079 60 T HN 0.613 nan 8.240 nan 0.000 0.496 61 R N 0.988 121.248 120.500 -0.401 0.000 2.473 61 R HA 0.654 4.991 4.340 -0.004 0.000 0.303 61 R C -1.188 175.003 176.300 -0.182 0.000 1.002 61 R CA -0.603 55.316 56.100 -0.301 0.000 0.884 61 R CB 1.651 31.687 30.300 -0.440 0.000 1.173 61 R HN 0.913 nan 8.270 nan 0.000 0.464 62 A N 5.317 128.081 122.820 -0.092 0.000 2.273 62 A HA 0.658 4.975 4.320 -0.004 0.000 0.315 62 A C -0.070 177.558 177.584 0.074 0.000 1.256 62 A CA -0.594 51.433 52.037 -0.017 0.000 0.851 62 A CB 0.520 19.515 19.000 -0.010 0.000 1.172 62 A HN 0.653 nan 8.150 nan 0.000 0.508 63 I N 2.699 123.308 120.570 0.065 0.000 2.493 63 I HA 0.584 4.752 4.170 -0.004 0.000 0.298 63 I C 0.219 176.399 176.117 0.105 0.000 0.998 63 I CA -0.783 60.562 61.300 0.075 0.000 1.137 63 I CB 2.049 40.125 38.000 0.126 0.000 1.310 63 I HN 0.880 nan 8.210 nan 0.000 0.445 64 R N 5.123 125.691 120.500 0.113 0.000 2.725 64 R HA 0.674 5.012 4.340 -0.004 0.000 0.277 64 R C -3.137 173.235 176.300 0.119 0.000 0.987 64 R CA -1.907 54.261 56.100 0.115 0.000 0.901 64 R CB 1.888 32.261 30.300 0.121 0.000 1.207 64 R HN 0.171 nan 8.270 nan 0.000 0.463 65 P HA 0.145 nan 4.420 nan 0.000 0.284 65 P C -0.603 176.762 177.300 0.107 0.000 1.253 65 P CA -0.264 62.913 63.100 0.128 0.000 0.800 65 P CB 1.698 33.470 31.700 0.120 0.000 0.961 66 T N -0.975 113.652 114.554 0.121 0.000 2.919 66 T HA 0.481 4.828 4.350 -0.004 0.000 0.282 66 T C 0.147 174.906 174.700 0.099 0.000 1.020 66 T CA -0.667 61.493 62.100 0.101 0.000 0.994 66 T CB 0.510 69.445 68.868 0.111 0.000 1.180 66 T HN 0.106 nan 8.240 nan 0.000 0.566 67 E N 0.850 121.098 120.200 0.079 0.000 2.408 67 E HA 0.223 4.570 4.350 -0.004 0.000 0.259 67 E C 0.293 176.947 176.600 0.090 0.000 1.110 67 E CA 0.274 56.718 56.400 0.072 0.000 0.929 67 E CB -0.041 29.691 29.700 0.053 0.000 0.971 67 E HN 0.741 nan 8.360 nan 0.000 0.438 68 E N 0.619 120.869 120.200 0.084 0.000 2.513 68 E HA -0.248 4.100 4.350 -0.004 0.000 0.257 68 E C 0.341 177.018 176.600 0.129 0.000 1.098 68 E CA 0.743 57.197 56.400 0.090 0.000 0.752 68 E CB -1.575 28.171 29.700 0.076 0.000 1.324 68 E HN 0.955 nan 8.360 nan 0.000 0.403 69 G N -0.969 107.922 108.800 0.153 0.000 2.258 69 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.274 69 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.274 69 G C 0.563 175.675 174.900 0.353 0.000 1.021 69 G CA 1.066 46.302 45.100 0.226 0.000 0.798 69 G HN 0.675 nan 8.290 nan 0.000 0.507 70 G N -1.389 107.584 108.800 0.290 0.000 2.537 70 G HA2 0.759 4.717 3.960 -0.004 0.000 0.297 70 G HA3 0.759 4.717 3.960 -0.004 0.000 0.297 70 G C -0.226 174.786 174.900 0.187 0.000 1.310 70 G CA -1.051 44.234 45.100 0.308 0.000 1.027 70 G HN 0.707 nan 8.290 nan 0.000 0.505 71 L N -0.966 120.272 121.223 0.025 0.000 2.370 71 L HA 0.395 4.733 4.340 -0.004 0.000 0.266 71 L C -1.044 175.826 176.870 -0.001 0.000 1.002 71 L CA -1.004 53.816 54.840 -0.032 0.000 0.818 71 L CB 2.557 44.450 42.059 -0.277 0.000 1.325 71 L HN 0.642 nan 8.230 nan 0.000 0.418 72 H N 1.318 120.346 119.070 -0.069 0.000 2.541 72 H HA 0.595 5.149 4.556 -0.004 0.000 0.316 72 H C -1.358 173.837 175.328 -0.222 0.000 1.043 72 H CA -0.383 55.590 56.048 -0.126 0.000 1.232 72 H CB 1.439 31.119 29.762 -0.136 0.000 1.406 72 H HN 0.242 nan 8.280 nan 0.000 0.469 73 V N 6.553 126.116 119.914 -0.585 0.000 2.378 73 V HA 0.141 4.258 4.120 -0.004 0.000 0.288 73 V C -0.287 175.567 176.094 -0.400 0.000 1.016 73 V CA -0.854 61.216 62.300 -0.382 0.000 0.840 73 V CB 0.994 32.621 31.823 -0.327 0.000 0.994 73 V HN 0.848 nan 8.190 nan 0.000 0.431 74 H N 6.063 125.082 119.070 -0.085 0.000 2.846 74 H HA 0.425 4.978 4.556 -0.005 0.000 0.278 74 H C -0.180 175.078 175.328 -0.116 0.000 1.117 74 H CA -0.100 55.917 56.048 -0.052 0.000 1.406 74 H CB 0.786 30.547 29.762 -0.001 0.000 1.445 74 H HN 0.527 nan 8.280 nan 0.000 0.469 75 M N 2.266 121.849 119.600 -0.029 0.000 2.277 75 M HA 0.252 4.730 4.480 -0.004 0.000 0.350 75 M C 0.300 176.433 176.300 -0.277 0.000 1.180 75 M CA 0.131 55.304 55.300 -0.212 0.000 1.103 75 M CB 1.624 34.138 32.600 -0.144 0.000 1.577 75 M HN 0.478 nan 8.290 nan 0.000 0.459 76 E N 1.890 121.775 120.200 -0.525 0.000 2.275 76 E HA 0.460 4.807 4.350 -0.004 0.000 0.270 76 E C -1.809 174.460 176.600 -0.552 0.000 0.882 76 E CA -0.466 55.724 56.400 -0.351 0.000 0.758 76 E CB 1.420 31.014 29.700 -0.177 0.000 1.195 76 E HN 0.558 nan 8.360 nan 0.000 0.419 77 F N 4.994 124.952 119.950 0.015 0.000 2.453 77 F HA 0.334 4.861 4.527 -0.001 0.000 0.358 77 F C -1.741 174.074 175.800 0.025 0.000 1.129 77 F CA -1.414 56.601 58.000 0.025 0.000 1.200 77 F CB 0.573 39.591 39.000 0.029 0.000 1.431 77 F HN 0.270 nan 8.300 nan 0.000 0.503 85 Q N 1.498 121.403 119.800 0.174 0.000 2.310 85 Q HA 0.745 5.083 4.340 -0.004 0.000 0.270 85 Q C -1.982 174.118 176.000 0.166 0.000 1.025 85 Q CA -0.561 55.335 55.803 0.155 0.000 0.772 85 Q CB 1.704 30.495 28.738 0.088 0.000 1.253 85 Q HN 0.300 nan 8.270 nan 0.000 0.450 86 V N 3.488 123.524 119.914 0.203 0.000 2.540 86 V HA 0.476 4.594 4.120 -0.004 0.000 0.302 86 V C -0.828 175.328 176.094 0.103 0.000 1.035 86 V CA -0.775 61.623 62.300 0.163 0.000 0.873 86 V CB 1.988 33.944 31.823 0.223 0.000 0.992 86 V HN 0.857 nan 8.190 nan 0.000 0.428 87 D N 2.755 123.190 120.400 0.059 0.000 2.181 87 D HA 0.830 5.467 4.640 -0.004 0.000 0.248 87 D C -0.219 176.007 176.300 -0.123 0.000 1.020 87 D CA 0.086 54.056 54.000 -0.051 0.000 0.891 87 D CB 2.047 42.876 40.800 0.050 0.000 1.187 87 D HN 0.877 nan 8.370 nan 0.000 0.443 88 A N 1.429 124.089 122.820 -0.266 0.000 2.488 88 A HA 0.475 4.792 4.320 -0.004 0.000 0.298 88 A C -0.816 176.659 177.584 -0.182 0.000 1.044 88 A CA -0.732 51.215 52.037 -0.151 0.000 0.693 88 A CB 1.306 20.293 19.000 -0.021 0.000 1.272 88 A HN 0.481 nan 8.150 nan 0.000 0.402 89 E N 1.705 121.858 120.200 -0.078 0.000 2.115 89 E HA 0.435 4.782 4.350 -0.004 0.000 0.282 89 E C -1.560 175.088 176.600 0.080 0.000 0.987 89 E CA -0.245 56.169 56.400 0.024 0.000 0.797 89 E CB 0.544 30.288 29.700 0.072 0.000 1.086 89 E HN 0.602 nan 8.360 nan 0.000 0.397 90 Y N 4.951 125.167 120.300 -0.141 0.000 2.477 90 Y HA 0.212 4.759 4.550 -0.005 0.000 0.349 90 Y C -0.075 175.825 175.900 -0.000 0.000 0.977 90 Y CA -0.845 57.156 58.100 -0.166 0.000 1.214 90 Y CB 0.661 38.778 38.460 -0.572 0.000 1.124 90 Y HN 0.343 nan 8.280 nan 0.000 0.521 91 L N 4.852 126.196 121.223 0.202 0.000 2.292 91 L HA 0.317 4.655 4.340 -0.004 0.000 0.284 91 L C 0.179 177.237 176.870 0.314 0.000 1.065 91 L CA -0.719 54.250 54.840 0.216 0.000 0.806 91 L CB 1.075 43.191 42.059 0.094 0.000 1.175 91 L HN 0.510 nan 8.230 nan 0.000 0.431 92 K N 1.736 122.307 120.400 0.285 0.000 2.448 92 K HA 0.202 4.519 4.320 -0.004 0.000 0.278 92 K C -0.043 176.523 176.600 -0.056 0.000 1.009 92 K CA -0.223 56.128 56.287 0.107 0.000 0.995 92 K CB 0.943 33.500 32.500 0.094 0.000 0.917 92 K HN 0.430 nan 8.250 nan 0.000 0.481 93 V N 3.161 122.926 119.914 -0.248 0.000 4.628 93 V HA 0.134 4.252 4.120 -0.004 0.000 0.179 93 V C 1.641 177.632 176.094 -0.173 0.000 1.095 93 V CA 0.753 62.861 62.300 -0.320 0.000 1.467 93 V CB -0.300 31.087 31.823 -0.726 0.000 2.058 93 V HN 0.997 nan 8.190 nan 0.000 0.397 94 G N -0.227 108.534 108.800 -0.066 0.000 2.551 94 G HA2 0.264 4.221 3.960 -0.004 0.000 0.216 94 G HA3 0.264 4.221 3.960 -0.004 0.000 0.216 94 G C 0.388 175.320 174.900 0.054 0.000 1.137 94 G CA 1.101 46.262 45.100 0.101 0.000 0.798 94 G HN 0.789 nan 8.290 nan 0.000 0.536 95 S N -1.442 114.272 115.700 0.023 0.000 2.656 95 S HA 0.357 4.824 4.470 -0.004 0.000 0.265 95 S C -1.454 173.089 174.600 -0.095 0.000 1.132 95 S CA -1.009 57.178 58.200 -0.022 0.000 0.819 95 S CB 1.469 64.657 63.200 -0.019 0.000 1.119 95 S HN 0.001 nan 8.310 nan 0.000 0.476 96 E N 0.520 120.696 120.200 -0.039 0.000 2.414 96 E HA 0.395 4.743 4.350 -0.004 0.000 0.263 96 E C 1.277 177.743 176.600 -0.222 0.000 1.000 96 E CA 1.509 57.909 56.400 0.000 0.000 0.914 96 E CB 0.355 30.180 29.700 0.208 0.000 0.948 96 E HN 1.482 nan 8.360 nan 0.000 0.444 97 G N 2.767 111.120 108.800 -0.745 0.000 2.176 97 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.253 97 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.253 97 G C 0.139 174.345 174.900 -1.157 0.000 0.979 97 G CA 0.571 44.809 45.100 -1.437 0.000 0.641 97 G HN 0.739 nan 8.290 nan 0.000 0.530 98 H N -0.671 117.679 119.070 -1.199 0.000 2.551 98 H HA 0.657 5.210 4.556 -0.005 0.000 0.321 98 H C -0.763 174.060 175.328 -0.841 0.000 1.028 98 H CA -0.833 54.775 56.048 -0.733 0.000 1.215 98 H CB 0.493 30.022 29.762 -0.388 0.000 1.414 98 H HN 0.041 nan 8.280 nan 0.000 0.480 99 F N 2.868 122.786 119.950 -0.053 0.000 2.640 99 F HA 0.489 5.014 4.527 -0.004 0.000 0.324 99 F C -0.208 175.514 175.800 -0.129 0.000 1.077 99 F CA -1.071 56.874 58.000 -0.092 0.000 0.965 99 F CB 1.551 40.588 39.000 0.061 0.000 1.351 99 F HN 0.512 nan 8.300 nan 0.000 0.487 100 R N -0.262 120.290 120.500 0.086 0.000 2.744 100 R HA 0.882 5.219 4.340 -0.004 0.000 0.279 100 R C -2.293 173.967 176.300 -0.067 0.000 0.977 100 R CA -0.934 55.171 56.100 0.007 0.000 0.906 100 R CB 1.917 32.206 30.300 -0.017 0.000 1.197 100 R HN 0.418 nan 8.270 nan 0.000 0.463 101 V N 2.946 122.785 119.914 -0.125 0.000 2.383 101 V HA 0.240 4.357 4.120 -0.004 0.000 0.264 101 V C -1.977 173.998 176.094 -0.200 0.000 1.001 101 V CA -1.553 60.581 62.300 -0.276 0.000 0.828 101 V CB 1.203 32.658 31.823 -0.613 0.000 1.069 101 V HN 0.728 nan 8.190 nan 0.000 0.451 102 P HA -0.173 nan 4.420 nan 0.000 0.217 102 P C 1.691 178.924 177.300 -0.112 0.000 1.148 102 P CA 1.784 64.834 63.100 -0.083 0.000 0.828 102 P CB 0.360 32.032 31.700 -0.047 0.000 0.783 103 A N -0.975 121.763 122.820 -0.137 0.000 2.019 103 A HA -0.100 4.217 4.320 -0.004 0.000 0.219 103 A C 1.973 179.444 177.584 -0.189 0.000 1.164 103 A CA 1.315 53.273 52.037 -0.131 0.000 0.644 103 A CB -1.255 17.676 19.000 -0.114 0.000 0.805 103 A HN 0.200 nan 8.150 nan 0.000 0.449 104 L N -2.102 118.926 121.223 -0.326 0.000 2.766 104 L HA 0.296 4.634 4.340 -0.004 0.000 0.242 104 L C 1.441 178.092 176.870 -0.366 0.000 1.136 104 L CA 0.379 54.928 54.840 -0.486 0.000 0.933 104 L CB 0.167 41.589 42.059 -1.061 0.000 1.241 104 L HN 0.500 nan 8.230 nan 0.000 0.522 105 G N -0.312 108.374 108.800 -0.191 0.000 2.160 105 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.251 105 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.251 105 G C -0.227 174.746 174.900 0.121 0.000 1.008 105 G CA -0.242 44.840 45.100 -0.031 0.000 0.724 105 G HN 0.187 nan 8.290 nan 0.000 0.514 106 Y N -0.032 120.213 120.300 -0.093 0.000 2.452 106 Y HA 0.500 5.047 4.550 -0.005 0.000 0.348 106 Y C 1.694 177.566 175.900 -0.047 0.000 0.985 106 Y CA -1.271 56.773 58.100 -0.092 0.000 1.214 106 Y CB 0.685 39.053 38.460 -0.153 0.000 1.136 106 Y HN 0.080 nan 8.280 nan 0.000 0.523 107 L N 1.442 122.766 121.223 0.168 0.000 2.270 107 L HA 0.052 4.389 4.340 -0.004 0.000 0.210 107 L C 0.485 177.440 176.870 0.142 0.000 1.104 107 L CA 1.113 56.045 54.840 0.154 0.000 0.804 107 L CB 0.316 42.517 42.059 0.237 0.000 0.937 107 L HN 0.512 nan 8.230 nan 0.000 0.450 108 D N -0.595 119.908 120.400 0.171 0.000 2.966 108 D HA 0.321 4.958 4.640 -0.004 0.000 0.222 108 D C -1.562 174.842 176.300 0.172 0.000 1.292 108 D CA -0.095 54.022 54.000 0.195 0.000 0.907 108 D CB 2.680 43.641 40.800 0.268 0.000 1.621 108 D HN -0.335 nan 8.370 nan 0.000 0.557 109 V N 4.235 124.278 119.914 0.215 0.000 2.588 109 V HA 0.590 4.708 4.120 -0.004 0.000 0.304 109 V C -0.160 176.087 176.094 0.256 0.000 1.042 109 V CA -0.682 61.739 62.300 0.203 0.000 0.877 109 V CB 2.050 34.023 31.823 0.250 0.000 0.996 109 V HN 0.410 nan 8.190 nan 0.000 0.425 110 R N 4.436 125.056 120.500 0.201 0.000 2.513 110 R HA 0.581 4.918 4.340 -0.004 0.000 0.301 110 R C -1.273 174.976 176.300 -0.085 0.000 0.968 110 R CA -0.879 55.236 56.100 0.024 0.000 0.872 110 R CB 2.132 32.424 30.300 -0.014 0.000 1.177 110 R HN 0.471 nan 8.270 nan 0.000 0.444 111 I N 4.383 124.794 120.570 -0.265 0.000 2.329 111 I HA 0.010 4.177 4.170 -0.004 0.000 0.295 111 I C 1.387 177.340 176.117 -0.273 0.000 1.109 111 I CA 0.067 61.162 61.300 -0.342 0.000 1.297 111 I CB 0.711 38.350 38.000 -0.601 0.000 1.433 111 I HN 0.549 nan 8.210 nan 0.000 0.509 112 V N 4.485 124.240 119.914 -0.265 0.000 2.407 112 V HA -0.028 4.090 4.120 -0.004 0.000 0.245 112 V C 0.594 176.535 176.094 -0.254 0.000 1.041 112 V CA 1.383 63.488 62.300 -0.325 0.000 1.040 112 V CB -0.332 31.116 31.823 -0.625 0.000 0.671 112 V HN 0.775 nan 8.190 nan 0.000 0.455 113 D N -1.535 118.739 120.400 -0.209 0.000 2.937 113 D HA 0.477 5.114 4.640 -0.004 0.000 0.215 113 D C -0.963 175.178 176.300 -0.265 0.000 1.274 113 D CA 0.019 53.938 54.000 -0.135 0.000 0.869 113 D CB 2.179 42.993 40.800 0.024 0.000 1.675 113 D HN 0.082 nan 8.370 nan 0.000 0.538 114 T N 1.214 115.513 114.554 -0.426 0.000 2.942 114 T HA 0.374 4.722 4.350 -0.004 0.000 0.327 114 T C -0.852 173.424 174.700 -0.707 0.000 1.360 114 T CA -0.571 61.079 62.100 -0.748 0.000 1.055 114 T CB 1.162 69.739 68.868 -0.485 0.000 1.261 114 T HN 0.358 nan 8.240 nan 0.000 0.485 115 D N 1.788 121.771 120.400 -0.695 0.000 2.398 115 D HA 0.099 4.736 4.640 -0.004 0.000 0.210 115 D C 0.728 177.049 176.300 0.035 0.000 1.094 115 D CA -0.030 53.846 54.000 -0.206 0.000 0.839 115 D CB -0.309 40.509 40.800 0.030 0.000 0.963 115 D HN 0.675 nan 8.370 nan 0.000 0.506 116 Y N 0.334 120.721 120.300 0.146 0.000 3.300 116 Y HA -0.378 4.169 4.550 -0.004 0.000 0.453 116 Y C 2.035 177.981 175.900 0.076 0.000 1.180 116 Y CA 1.645 59.895 58.100 0.249 0.000 2.522 116 Y CB -1.990 36.553 38.460 0.138 0.000 0.854 116 Y HN 0.309 nan 8.280 nan 0.000 0.511 117 S N -1.482 114.324 115.700 0.177 0.000 2.511 117 S HA 0.288 4.756 4.470 -0.004 0.000 0.214 117 S C 1.421 176.055 174.600 0.057 0.000 0.997 117 S CA 0.594 58.825 58.200 0.052 0.000 0.908 117 S CB 0.561 63.806 63.200 0.075 0.000 0.803 117 S HN 0.712 nan 8.310 nan 0.000 0.504 118 S N -0.008 115.809 115.700 0.194 0.000 2.761 118 S HA 0.467 4.934 4.470 -0.004 0.000 0.273 118 S C -0.049 174.880 174.600 0.548 0.000 1.073 118 S CA -0.348 58.026 58.200 0.290 0.000 1.048 118 S CB -0.154 63.226 63.200 0.301 0.000 0.955 118 S HN 0.763 nan 8.310 nan 0.000 0.500 119 F N 0.438 120.657 119.950 0.448 0.000 2.741 119 F HA 0.933 5.458 4.527 -0.005 0.000 0.313 119 F C -1.344 174.610 175.800 0.256 0.000 1.153 119 F CA -0.853 57.401 58.000 0.423 0.000 0.931 119 F CB 1.084 40.218 39.000 0.224 0.000 1.335 119 F HN 0.301 nan 8.300 nan 0.000 0.460 120 A N 1.206 124.019 122.820 -0.012 0.000 2.566 120 A HA 0.697 5.014 4.320 -0.004 0.000 0.297 120 A C -2.263 175.315 177.584 -0.011 0.000 1.059 120 A CA -0.761 51.131 52.037 -0.241 0.000 0.691 120 A CB 1.570 20.309 19.000 -0.435 0.000 1.282 120 A HN 1.033 nan 8.150 nan 0.000 0.401 121 V N 2.510 122.417 119.914 -0.012 0.000 2.384 121 V HA 0.527 4.644 4.120 -0.004 0.000 0.287 121 V C -0.830 175.186 176.094 -0.130 0.000 1.020 121 V CA -0.345 61.974 62.300 0.033 0.000 0.850 121 V CB 1.081 32.967 31.823 0.105 0.000 0.987 121 V HN 0.710 nan 8.190 nan 0.000 0.436 122 L N 5.224 126.379 121.223 -0.112 0.000 2.329 122 L HA 0.518 4.855 4.340 -0.004 0.000 0.279 122 L C -0.678 176.238 176.870 0.077 0.000 1.014 122 L CA -0.361 54.411 54.840 -0.114 0.000 0.814 122 L CB 1.470 43.380 42.059 -0.247 0.000 1.257 122 L HN 0.658 nan 8.230 nan 0.000 0.424 123 Y N 4.057 124.352 120.300 -0.010 0.000 2.330 123 Y HA 0.779 5.327 4.550 -0.003 0.000 0.336 123 Y C -0.830 175.075 175.900 0.007 0.000 1.036 123 Y CA -0.664 57.489 58.100 0.089 0.000 1.125 123 Y CB 0.985 39.539 38.460 0.157 0.000 1.194 123 Y HN 0.472 nan 8.280 nan 0.000 0.469 124 I N 6.989 127.120 120.570 -0.732 0.000 2.582 124 I HA 0.253 4.420 4.170 -0.004 0.000 0.292 124 I C -1.666 173.994 176.117 -0.762 0.000 1.066 124 I CA -0.967 59.930 61.300 -0.672 0.000 1.053 124 I CB 2.013 39.589 38.000 -0.707 0.000 1.241 124 I HN 0.621 nan 8.210 nan 0.000 0.421 125 Y N 7.262 127.224 120.300 -0.562 0.000 2.328 125 Y HA 0.551 5.099 4.550 -0.003 0.000 0.333 125 Y C -0.584 175.215 175.900 -0.168 0.000 0.958 125 Y CA -0.547 57.369 58.100 -0.306 0.000 1.167 125 Y CB 0.957 39.361 38.460 -0.093 0.000 1.151 125 Y HN 0.532 nan 8.280 nan 0.000 0.470 126 K N 4.008 124.133 120.400 -0.459 0.000 2.444 126 K HA 0.557 4.875 4.320 -0.004 0.000 0.252 126 K C -1.553 174.911 176.600 -0.227 0.000 0.993 126 K CA -1.087 55.082 56.287 -0.196 0.000 0.847 126 K CB 2.447 34.895 32.500 -0.086 0.000 1.340 126 K HN 0.469 nan 8.250 nan 0.000 0.446 127 E N 1.938 122.100 120.200 -0.063 0.000 2.187 127 E HA 0.370 4.717 4.350 -0.004 0.000 0.268 127 E C -1.872 174.717 176.600 -0.019 0.000 0.896 127 E CA -0.872 55.497 56.400 -0.052 0.000 0.766 127 E CB 1.686 31.381 29.700 -0.009 0.000 1.142 127 E HN 0.554 nan 8.360 nan 0.000 0.408 128 L N 4.106 125.314 121.223 -0.026 0.000 2.504 128 L HA 0.272 4.609 4.340 -0.004 0.000 0.265 128 L C -0.600 176.263 176.870 -0.013 0.000 0.975 128 L CA 0.089 54.922 54.840 -0.012 0.000 0.864 128 L CB 0.919 42.976 42.059 -0.003 0.000 1.212 128 L HN 0.753 nan 8.230 nan 0.000 0.416 129 E N 4.056 124.251 120.200 -0.010 0.000 2.269 129 E HA -0.249 4.098 4.350 -0.004 0.000 0.223 129 E C 1.114 177.710 176.600 -0.007 0.000 1.244 129 E CA 0.881 57.277 56.400 -0.008 0.000 0.713 129 E CB -1.257 28.439 29.700 -0.007 0.000 1.178 129 E HN 1.275 nan 8.360 nan 0.000 0.370 130 G N -1.397 107.399 108.800 -0.007 0.000 2.225 130 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.254 130 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.254 130 G C 0.368 175.262 174.900 -0.010 0.000 0.988 130 G CA 0.154 45.251 45.100 -0.004 0.000 0.625 130 G HN 1.041 nan 8.290 nan 0.000 0.527 131 A N 0.604 123.411 122.820 -0.021 0.000 2.328 131 A HA 0.750 5.068 4.320 -0.004 0.000 0.284 131 A C 0.286 177.826 177.584 -0.074 0.000 1.160 131 A CA -0.239 51.777 52.037 -0.034 0.000 0.818 131 A CB 0.431 19.414 19.000 -0.028 0.000 1.087 131 A HN 0.792 nan 8.150 nan 0.000 0.504 132 L N 2.938 124.102 121.223 -0.099 0.000 2.289 132 L HA 0.609 4.946 4.340 -0.004 0.000 0.285 132 L C 0.537 177.235 176.870 -0.287 0.000 1.049 132 L CA -0.162 54.537 54.840 -0.235 0.000 0.804 132 L CB 1.526 43.491 42.059 -0.156 0.000 1.195 132 L HN 0.885 nan 8.230 nan 0.000 0.428 133 S N 0.680 116.114 115.700 -0.445 0.000 2.638 133 S HA 0.640 5.107 4.470 -0.004 0.000 0.274 133 S C -0.706 173.648 174.600 -0.410 0.000 1.157 133 S CA -0.810 57.202 58.200 -0.314 0.000 0.826 133 S CB 2.072 65.166 63.200 -0.176 0.000 1.139 133 S HN 0.398 nan 8.310 nan 0.000 0.474 134 T N 2.046 116.460 114.554 -0.233 0.000 2.794 134 T HA 0.693 5.041 4.350 -0.004 0.000 0.280 134 T C -0.690 173.862 174.700 -0.246 0.000 0.987 134 T CA -0.351 61.623 62.100 -0.210 0.000 0.993 134 T CB 1.027 69.886 68.868 -0.014 0.000 0.939 134 T HN 0.755 nan 8.240 nan 0.000 0.449 135 M N 4.135 123.533 119.600 -0.337 0.000 2.327 135 M HA 0.649 5.127 4.480 -0.004 0.000 0.298 135 M C -2.009 174.161 176.300 -0.217 0.000 1.065 135 M CA -0.641 54.468 55.300 -0.318 0.000 0.916 135 M CB 1.617 33.988 32.600 -0.382 0.000 1.630 135 M HN 0.332 nan 8.290 nan 0.000 0.442 136 V N 5.001 124.873 119.914 -0.070 0.000 2.495 136 V HA 0.584 4.701 4.120 -0.004 0.000 0.298 136 V C -0.634 175.576 176.094 0.193 0.000 1.031 136 V CA -0.529 61.868 62.300 0.163 0.000 0.871 136 V CB 1.723 33.746 31.823 0.333 0.000 0.988 136 V HN 0.858 nan 8.190 nan 0.000 0.432 137 Q N 3.007 122.908 119.800 0.168 0.000 2.365 137 Q HA 0.625 4.963 4.340 -0.004 0.000 0.269 137 Q C -1.423 174.641 176.000 0.108 0.000 1.061 137 Q CA -0.952 54.919 55.803 0.114 0.000 0.816 137 Q CB 3.062 31.862 28.738 0.103 0.000 1.325 137 Q HN 0.574 nan 8.270 nan 0.000 0.446 138 L N 2.539 123.743 121.223 -0.031 0.000 2.280 138 L HA 0.406 4.744 4.340 -0.004 0.000 0.287 138 L C -1.666 175.329 176.870 0.207 0.000 1.023 138 L CA -0.312 54.525 54.840 -0.005 0.000 0.819 138 L CB 0.366 42.203 42.059 -0.370 0.000 1.212 138 L HN 0.451 nan 8.230 nan 0.000 0.420 139 Y N 2.874 123.182 120.300 0.014 0.000 2.310 139 Y HA 0.624 5.171 4.550 -0.005 0.000 0.326 139 Y C 0.556 176.611 175.900 0.259 0.000 1.151 139 Y CA -0.838 57.281 58.100 0.033 0.000 1.195 139 Y CB 1.876 40.117 38.460 -0.365 0.000 1.210 139 Y HN 0.654 nan 8.280 nan 0.000 0.483 140 S N 2.433 118.454 115.700 0.535 0.000 2.548 140 S HA 0.461 4.929 4.470 -0.004 0.000 0.286 140 S C 0.689 175.613 174.600 0.539 0.000 1.098 140 S CA -0.815 57.696 58.200 0.518 0.000 0.930 140 S CB 1.110 64.488 63.200 0.296 0.000 1.070 140 S HN 0.661 nan 8.310 nan 0.000 0.480 141 R N 1.252 121.944 120.500 0.320 0.000 2.280 141 R HA 0.077 4.415 4.340 -0.004 0.000 0.207 141 R C 0.991 177.384 176.300 0.155 0.000 1.043 141 R CA 0.909 57.023 56.100 0.022 0.000 1.006 141 R CB -0.746 29.450 30.300 -0.173 0.000 0.885 141 R HN 0.861 nan 8.270 nan 0.000 0.467 142 T N -4.405 110.240 114.554 0.151 0.000 2.831 142 T HA 0.285 4.633 4.350 -0.004 0.000 0.287 142 T C 0.658 175.152 174.700 -0.344 0.000 1.070 142 T CA -0.812 61.247 62.100 -0.068 0.000 1.010 142 T CB 1.538 70.362 68.868 -0.073 0.000 1.264 142 T HN -0.214 nan 8.240 nan 0.000 0.532 143 Q N 0.183 119.598 119.800 -0.642 0.000 2.297 143 Q HA 0.180 4.517 4.340 -0.004 0.000 0.204 143 Q C -0.223 175.656 176.000 -0.202 0.000 0.962 143 Q CA 0.873 56.354 55.803 -0.537 0.000 0.879 143 Q CB -0.054 28.385 28.738 -0.498 0.000 0.947 143 Q HN 0.561 nan 8.270 nan 0.000 0.462 144 D N -0.279 120.040 120.400 -0.134 0.000 2.264 144 D HA 0.320 4.958 4.640 -0.004 0.000 0.250 144 D C -0.498 175.798 176.300 -0.006 0.000 1.113 144 D CA -0.052 53.915 54.000 -0.056 0.000 0.871 144 D CB 1.123 41.897 40.800 -0.043 0.000 1.167 144 D HN 0.074 nan 8.370 nan 0.000 0.447 145 V N 1.559 121.479 119.914 0.009 0.000 2.364 145 V HA 0.345 4.463 4.120 -0.004 0.000 0.272 145 V C 0.900 177.010 176.094 0.028 0.000 1.036 145 V CA -0.783 61.538 62.300 0.035 0.000 0.880 145 V CB 0.678 32.515 31.823 0.025 0.000 0.991 145 V HN 0.538 nan 8.190 nan 0.000 0.460 146 S N 4.501 120.224 115.700 0.038 0.000 2.579 146 S HA 0.342 4.809 4.470 -0.004 0.000 0.275 146 S C -1.449 173.147 174.600 -0.005 0.000 1.345 146 S CA -0.239 57.974 58.200 0.022 0.000 1.031 146 S CB 0.818 64.042 63.200 0.039 0.000 0.892 146 S HN 0.620 nan 8.310 nan 0.000 0.529 147 P HA -0.140 nan 4.420 nan 0.000 0.218 147 P C 1.668 178.940 177.300 -0.048 0.000 1.148 147 P CA 1.135 64.230 63.100 -0.010 0.000 0.822 147 P CB -0.004 31.696 31.700 0.001 0.000 0.784 148 Q N -0.266 119.486 119.800 -0.080 0.000 2.084 148 Q HA -0.187 4.150 4.340 -0.004 0.000 0.202 148 Q C 1.977 177.725 176.000 -0.420 0.000 0.978 148 Q CA 1.847 57.546 55.803 -0.173 0.000 0.844 148 Q CB -0.585 28.085 28.738 -0.113 0.000 0.898 148 Q HN 0.115 nan 8.270 nan 0.000 0.426 149 A N 0.744 123.312 122.820 -0.420 0.000 1.877 149 A HA -0.173 4.144 4.320 -0.004 0.000 0.216 149 A C 1.983 179.448 177.584 -0.199 0.000 1.186 149 A CA 1.273 52.983 52.037 -0.545 0.000 0.620 149 A CB -0.740 18.196 19.000 -0.106 0.000 0.822 149 A HN 0.456 nan 8.150 nan 0.000 0.443 150 L N -0.428 120.766 121.223 -0.048 0.000 2.083 150 L HA -0.100 4.237 4.340 -0.004 0.000 0.209 150 L C 2.308 179.253 176.870 0.124 0.000 1.083 150 L CA 2.470 57.367 54.840 0.096 0.000 0.752 150 L CB -0.460 41.650 42.059 0.084 0.000 0.899 150 L HN 0.388 nan 8.230 nan 0.000 0.433 151 K N -1.045 119.364 120.400 0.015 0.000 2.026 151 K HA -0.161 4.157 4.320 -0.004 0.000 0.208 151 K C 2.416 179.033 176.600 0.028 0.000 1.048 151 K CA 1.735 58.031 56.287 0.015 0.000 0.929 151 K CB -0.659 31.827 32.500 -0.023 0.000 0.713 151 K HN 0.305 nan 8.250 nan 0.000 0.439 152 S N -0.730 114.948 115.700 -0.037 0.000 2.370 152 S HA -0.177 4.290 4.470 -0.004 0.000 0.226 152 S C 1.832 176.548 174.600 0.194 0.000 1.033 152 S CA 1.410 59.629 58.200 0.033 0.000 1.011 152 S CB -0.555 62.609 63.200 -0.059 0.000 0.852 152 S HN 0.442 nan 8.310 nan 0.000 0.457 153 F N 1.804 121.820 119.950 0.110 0.000 2.098 153 F HA 0.026 4.551 4.527 -0.005 0.000 0.294 153 F C 2.445 178.437 175.800 0.320 0.000 1.107 153 F CA 1.816 59.968 58.000 0.254 0.000 1.234 153 F CB -0.715 38.415 39.000 0.217 0.000 1.002 153 F HN 0.249 nan 8.300 nan 0.000 0.472 154 Q N -0.115 119.776 119.800 0.152 0.000 2.170 154 Q HA -0.185 4.152 4.340 -0.004 0.000 0.203 154 Q C 1.636 177.503 176.000 -0.223 0.000 0.976 154 Q CA 1.519 57.303 55.803 -0.032 0.000 0.858 154 Q CB -0.228 28.579 28.738 0.115 0.000 0.907 154 Q HN 0.441 nan 8.270 nan 0.000 0.433 155 D N -0.241 120.114 120.400 -0.075 0.000 2.183 155 D HA -0.103 4.535 4.640 -0.004 0.000 0.203 155 D C 1.381 177.635 176.300 -0.078 0.000 0.969 155 D CA 0.693 54.647 54.000 -0.078 0.000 0.842 155 D CB -0.065 40.736 40.800 0.003 0.000 0.957 155 D HN 0.123 nan 8.370 nan 0.000 0.484 156 F N 1.241 121.087 119.950 -0.173 0.000 2.074 156 F HA -0.147 4.377 4.527 -0.005 0.000 0.290 156 F C 2.367 178.056 175.800 -0.186 0.000 1.118 156 F CA 0.927 58.847 58.000 -0.132 0.000 1.199 156 F CB -1.015 37.967 39.000 -0.030 0.000 1.012 156 F HN -0.003 nan 8.300 nan 0.000 0.472 157 Y N 0.491 120.490 120.300 -0.503 0.000 2.193 157 Y HA -0.010 4.538 4.550 -0.003 0.000 0.285 157 Y C -1.145 174.503 175.900 -0.421 0.000 1.166 157 Y CA 0.978 58.727 58.100 -0.585 0.000 1.181 157 Y CB -2.984 35.149 38.460 -0.546 0.000 0.976 157 Y HN 0.092 nan 8.280 nan 0.000 0.520 158 P HA -0.119 nan 4.420 nan 0.000 0.221 158 P C 1.675 178.792 177.300 -0.305 0.000 1.150 158 P CA 2.461 65.274 63.100 -0.478 0.000 0.800 158 P CB -0.360 31.035 31.700 -0.509 0.000 0.787 159 T N -2.882 111.467 114.554 -0.340 0.000 2.929 159 T HA -0.088 4.259 4.350 -0.004 0.000 0.271 159 T C 1.476 176.033 174.700 -0.238 0.000 1.085 159 T CA 0.966 62.915 62.100 -0.251 0.000 1.125 159 T CB -1.164 67.574 68.868 -0.216 0.000 0.874 159 T HN 0.089 nan 8.240 nan 0.000 0.494 160 L N 0.394 121.442 121.223 -0.291 0.000 2.592 160 L HA 0.394 4.731 4.340 -0.004 0.000 0.227 160 L C 1.995 178.814 176.870 -0.085 0.000 1.127 160 L CA 0.332 55.063 54.840 -0.182 0.000 0.884 160 L CB -0.513 41.430 42.059 -0.193 0.000 1.065 160 L HN 0.582 nan 8.230 nan 0.000 0.457 161 G N 0.762 109.508 108.800 -0.090 0.000 2.143 161 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.249 161 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.249 161 G C 0.115 175.009 174.900 -0.009 0.000 0.981 161 G CA -0.309 44.764 45.100 -0.044 0.000 0.665 161 G HN 0.237 nan 8.290 nan 0.000 0.528 162 L N 1.686 122.915 121.223 0.009 0.000 2.261 162 L HA 0.392 4.729 4.340 -0.004 0.000 0.289 162 L C -1.706 175.263 176.870 0.164 0.000 1.059 162 L CA -2.047 52.851 54.840 0.097 0.000 0.816 162 L CB 1.021 43.170 42.059 0.149 0.000 1.191 162 L HN -0.058 nan 8.230 nan 0.000 0.431 163 P HA 0.191 nan 4.420 nan 0.000 0.276 163 P C 0.639 178.090 177.300 0.252 0.000 1.261 163 P CA -0.418 62.765 63.100 0.139 0.000 0.800 163 P CB 0.662 32.409 31.700 0.078 0.000 1.066 164 K N 0.243 120.787 120.400 0.240 0.000 2.152 164 K HA -0.179 4.139 4.320 -0.004 0.000 0.206 164 K C 1.565 178.253 176.600 0.148 0.000 1.048 164 K CA 2.484 58.927 56.287 0.260 0.000 0.933 164 K CB -2.125 30.487 32.500 0.187 0.000 0.721 164 K HN 0.690 nan 8.250 nan 0.000 0.447 165 D N -0.805 119.660 120.400 0.107 0.000 2.309 165 D HA -0.079 4.559 4.640 -0.004 0.000 0.212 165 D C 1.657 178.003 176.300 0.078 0.000 0.968 165 D CA 1.167 55.211 54.000 0.073 0.000 0.882 165 D CB -0.390 40.442 40.800 0.054 0.000 0.918 165 D HN 0.637 nan 8.370 nan 0.000 0.503 166 M N -0.852 118.810 119.600 0.103 0.000 2.383 166 M HA 0.313 4.791 4.480 -0.004 0.000 0.247 166 M C 0.717 177.118 176.300 0.169 0.000 1.117 166 M CA -0.066 55.323 55.300 0.149 0.000 0.995 166 M CB 0.581 33.261 32.600 0.133 0.000 1.480 166 M HN 0.198 nan 8.290 nan 0.000 0.485 167 M N 1.373 121.009 119.600 0.061 0.000 2.508 167 M HA 0.525 5.003 4.480 -0.004 0.000 0.327 167 M C -1.746 174.626 176.300 0.118 0.000 1.160 167 M CA -0.480 54.821 55.300 0.002 0.000 0.980 167 M CB 2.281 34.711 32.600 -0.282 0.000 1.693 167 M HN -0.058 nan 8.290 nan 0.000 0.452 168 V N 6.129 126.148 119.914 0.174 0.000 2.760 168 V HA 0.504 4.621 4.120 -0.004 0.000 0.309 168 V C -1.121 175.031 176.094 0.098 0.000 1.077 168 V CA -0.800 61.578 62.300 0.130 0.000 0.910 168 V CB 2.471 34.368 31.823 0.122 0.000 1.008 168 V HN 0.893 nan 8.190 nan 0.000 0.424 169 M N 6.870 126.511 119.600 0.068 0.000 2.063 169 M HA 0.444 4.921 4.480 -0.004 0.000 0.348 169 M C -0.605 175.718 176.300 0.038 0.000 1.180 169 M CA -0.178 55.145 55.300 0.039 0.000 1.059 169 M CB 0.862 33.490 32.600 0.047 0.000 1.544 169 M HN 0.445 nan 8.290 nan 0.000 0.447 170 L N 7.105 128.350 121.223 0.036 0.000 2.360 170 L HA 0.283 4.620 4.340 -0.004 0.000 0.276 170 L C -1.676 175.217 176.870 0.039 0.000 1.121 170 L CA -1.502 53.369 54.840 0.052 0.000 0.845 170 L CB 0.204 42.308 42.059 0.075 0.000 1.143 170 L HN 0.370 nan 8.230 nan 0.000 0.452 171 P HA 0.145 nan 4.420 nan 0.000 0.278 171 P C -1.110 176.209 177.300 0.031 0.000 1.258 171 P CA -0.713 62.403 63.100 0.026 0.000 0.811 171 P CB 0.723 32.437 31.700 0.022 0.000 1.063 172 Q N 0.223 120.033 119.800 0.016 0.000 2.352 172 Q HA 0.408 4.746 4.340 -0.004 0.000 0.260 172 Q C 1.001 177.021 176.000 0.032 0.000 0.976 172 Q CA -0.022 55.793 55.803 0.020 0.000 0.881 172 Q CB 0.279 29.012 28.738 -0.007 0.000 1.235 172 Q HN 0.632 nan 8.270 nan 0.000 0.419 173 S N 0.000 115.729 115.700 0.048 0.000 2.498 173 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 173 S CA 0.000 58.228 58.200 0.048 0.000 1.107 173 S CB 0.000 63.239 63.200 0.064 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517