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 1lck_1_A DATA FIRST_RESID 63 DATA SEQUENCE DNLVIALHSY EPSHDGDLGF EKGEQLRILE QSGEWWKAQS LTTGQEGFIP DATA SEQUENCE FNFVAKANSL EPEPWFFKNL SRKDAERQLL APGNTHGSFL IRESESTAGS DATA SEQUENCE FSLSVRDFDQ NQGEVVKHYK IRNLDNGGFY ISPRITFPGL HELVRHYTNA DATA SEQUENCE SDGLCTRLSR PCQT 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 63 D HA 0.000 nan 4.640 nan 0.000 0.175 63 D C 0.000 176.277 176.300 -0.038 0.000 2.045 63 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 63 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 64 N N 1.600 120.275 118.700 -0.041 0.000 2.446 64 N HA 0.538 5.278 4.740 -0.000 0.000 0.265 64 N C -1.122 174.366 175.510 -0.036 0.000 0.975 64 N CA -0.480 52.540 53.050 -0.050 0.000 0.928 64 N CB 2.407 40.855 38.487 -0.065 0.000 1.160 64 N HN 0.103 nan 8.380 nan 0.000 0.495 65 L N 1.789 122.990 121.223 -0.037 0.000 2.436 65 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 65 L C -0.778 176.079 176.870 -0.022 0.000 0.974 65 L CA -0.993 53.831 54.840 -0.026 0.000 0.826 65 L CB 1.969 44.011 42.059 -0.028 0.000 1.291 65 L HN 0.515 nan 8.230 nan 0.000 0.406 66 V N 2.072 121.979 119.914 -0.012 0.000 3.074 66 V HA 0.717 4.837 4.120 -0.000 0.000 0.314 66 V C -0.644 175.424 176.094 -0.043 0.000 1.117 66 V CA -0.723 61.569 62.300 -0.013 0.000 1.014 66 V CB 2.246 34.085 31.823 0.027 0.000 1.057 66 V HN 0.607 nan 8.190 nan 0.000 0.438 67 I N 1.810 122.350 120.570 -0.049 0.000 2.509 67 I HA 0.700 4.869 4.170 -0.000 0.000 0.293 67 I C 0.454 176.520 176.117 -0.084 0.000 1.020 67 I CA -0.922 60.342 61.300 -0.060 0.000 1.088 67 I CB 2.001 39.980 38.000 -0.035 0.000 1.267 67 I HN 0.961 nan 8.210 nan 0.000 0.430 68 A N 6.351 129.117 122.820 -0.091 0.000 2.404 68 A HA 0.408 4.728 4.320 -0.000 0.000 0.273 68 A C 0.809 178.381 177.584 -0.019 0.000 1.144 68 A CA -0.190 51.814 52.037 -0.055 0.000 0.806 68 A CB 0.215 19.212 19.000 -0.005 0.000 1.080 68 A HN 0.850 nan 8.150 nan 0.000 0.509 69 L N 1.561 122.734 121.223 -0.085 0.000 2.270 69 L HA 0.092 4.432 4.340 -0.000 0.000 0.210 69 L C 0.632 177.269 176.870 -0.388 0.000 1.104 69 L CA 0.793 55.461 54.840 -0.287 0.000 0.804 69 L CB -0.335 41.450 42.059 -0.458 0.000 0.937 69 L HN 0.822 nan 8.230 nan 0.000 0.450 70 H N -2.198 116.864 119.070 -0.012 0.000 2.865 70 H HA 0.338 4.894 4.556 -0.000 0.000 0.372 70 H C -0.382 175.061 175.328 0.192 0.000 1.173 70 H CA -0.832 55.186 56.048 -0.050 0.000 1.147 70 H CB 1.617 31.112 29.762 -0.444 0.000 1.805 70 H HN -0.175 nan 8.280 nan 0.000 0.553 71 S N 1.287 117.143 115.700 0.260 0.000 2.548 71 S HA 0.101 4.570 4.470 -0.000 0.000 0.277 71 S C -1.115 173.571 174.600 0.144 0.000 1.315 71 S CA -0.223 58.085 58.200 0.181 0.000 1.050 71 S CB 0.210 63.468 63.200 0.096 0.000 0.918 71 S HN 0.399 nan 8.310 nan 0.000 0.497 72 Y N 1.880 121.970 120.300 -0.349 0.000 2.361 72 Y HA 0.385 4.935 4.550 -0.000 0.000 0.337 72 Y C -0.426 175.264 175.900 -0.352 0.000 0.965 72 Y CA -0.758 57.085 58.100 -0.428 0.000 1.091 72 Y CB 1.138 39.011 38.460 -0.979 0.000 1.182 72 Y HN 0.657 nan 8.280 nan 0.000 0.450 73 E N 8.049 127.838 120.200 -0.684 0.000 2.113 73 E HA 0.376 4.726 4.350 -0.000 0.000 0.273 73 E C -2.560 173.572 176.600 -0.781 0.000 0.924 73 E CA -2.407 53.671 56.400 -0.537 0.000 0.764 73 E CB 1.115 30.632 29.700 -0.305 0.000 1.104 73 E HN 0.473 nan 8.360 nan 0.000 0.406 74 P HA -0.057 nan 4.420 nan 0.000 0.264 74 P C -0.422 176.672 177.300 -0.343 0.000 1.173 74 P CA 0.388 63.286 63.100 -0.335 0.000 0.761 74 P CB 0.783 32.428 31.700 -0.092 0.000 0.794 75 S N -0.319 115.176 115.700 -0.342 0.000 2.741 75 S HA 0.081 4.551 4.470 -0.000 0.000 0.245 75 S C 0.073 174.378 174.600 -0.491 0.000 1.083 75 S CA 0.086 58.024 58.200 -0.437 0.000 0.873 75 S CB -0.267 62.610 63.200 -0.539 0.000 0.814 75 S HN 0.609 nan 8.310 nan 0.000 0.476 76 H N 1.479 120.512 119.070 -0.062 0.000 2.483 76 H HA 0.477 5.033 4.556 -0.000 0.000 0.338 76 H C -0.686 174.612 175.328 -0.051 0.000 1.152 76 H CA -0.951 55.036 56.048 -0.102 0.000 1.264 76 H CB 0.353 29.975 29.762 -0.232 0.000 1.510 76 H HN -0.061 nan 8.280 nan 0.000 0.530 77 D N 0.833 121.274 120.400 0.068 0.000 2.412 77 D HA 0.156 4.796 4.640 -0.000 0.000 0.257 77 D C 1.179 177.534 176.300 0.092 0.000 1.217 77 D CA 1.676 55.710 54.000 0.057 0.000 0.897 77 D CB 0.075 40.893 40.800 0.030 0.000 1.132 77 D HN 0.884 nan 8.370 nan 0.000 0.493 78 G N 3.561 112.448 108.800 0.144 0.000 2.231 78 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.206 78 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.206 78 G C 0.192 175.309 174.900 0.361 0.000 0.996 78 G CA -0.162 45.092 45.100 0.257 0.000 0.645 78 G HN 0.568 nan 8.290 nan 0.000 0.498 79 D N 0.319 120.893 120.400 0.290 0.000 2.399 79 D HA 0.456 5.096 4.640 -0.000 0.000 0.241 79 D C 0.359 176.850 176.300 0.319 0.000 1.133 79 D CA 0.008 54.233 54.000 0.375 0.000 0.890 79 D CB 1.515 42.526 40.800 0.351 0.000 1.201 79 D HN 0.363 nan 8.370 nan 0.000 0.432 80 L N 1.719 123.177 121.223 0.393 0.000 2.282 80 L HA 0.551 4.891 4.340 -0.000 0.000 0.288 80 L C 0.315 177.452 176.870 0.445 0.000 1.033 80 L CA -0.254 54.796 54.840 0.351 0.000 0.807 80 L CB 1.373 43.627 42.059 0.324 0.000 1.209 80 L HN 0.306 nan 8.230 nan 0.000 0.423 81 G N 3.908 112.873 108.800 0.276 0.000 2.507 81 G HA2 0.558 4.518 3.960 -0.000 0.000 0.271 81 G HA3 0.558 4.518 3.960 -0.000 0.000 0.271 81 G C -1.086 173.997 174.900 0.306 0.000 1.189 81 G CA -0.239 44.956 45.100 0.159 0.000 0.859 81 G HN 0.784 nan 8.290 nan 0.000 0.542 82 F N -1.791 118.281 119.950 0.205 0.000 2.773 82 F HA 0.753 5.280 4.527 -0.000 0.000 0.314 82 F C -0.958 174.934 175.800 0.153 0.000 1.160 82 F CA -1.505 56.593 58.000 0.163 0.000 0.920 82 F CB 1.365 40.465 39.000 0.167 0.000 1.323 82 F HN 0.467 nan 8.300 nan 0.000 0.457 83 E N 0.693 121.150 120.200 0.428 0.000 2.222 83 E HA 0.342 4.692 4.350 -0.000 0.000 0.267 83 E C -1.200 175.577 176.600 0.295 0.000 0.963 83 E CA -1.145 55.421 56.400 0.276 0.000 0.837 83 E CB 1.575 31.372 29.700 0.162 0.000 1.183 83 E HN 0.620 nan 8.360 nan 0.000 0.403 84 K N 1.028 121.548 120.400 0.201 0.000 2.430 84 K HA 0.125 4.445 4.320 -0.000 0.000 0.280 84 K C 0.363 177.010 176.600 0.079 0.000 1.063 84 K CA 1.246 57.611 56.287 0.129 0.000 1.071 84 K CB -0.354 32.192 32.500 0.078 0.000 0.899 84 K HN 0.727 nan 8.250 nan 0.000 0.473 85 G N 2.960 111.791 108.800 0.051 0.000 2.176 85 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.232 85 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.232 85 G C -0.098 174.818 174.900 0.027 0.000 0.986 85 G CA 0.172 45.286 45.100 0.023 0.000 0.643 85 G HN 0.678 nan 8.290 nan 0.000 0.522 86 E N 0.811 121.040 120.200 0.047 0.000 2.338 86 E HA 0.439 4.789 4.350 -0.000 0.000 0.272 86 E C 0.423 177.009 176.600 -0.023 0.000 1.029 86 E CA -0.290 56.130 56.400 0.034 0.000 0.872 86 E CB 0.302 30.055 29.700 0.087 0.000 1.015 86 E HN 0.386 nan 8.360 nan 0.000 0.417 87 Q N 3.777 123.568 119.800 -0.016 0.000 2.294 87 Q HA 0.288 4.628 4.340 -0.000 0.000 0.257 87 Q C -0.821 175.153 176.000 -0.043 0.000 0.955 87 Q CA -0.239 55.546 55.803 -0.031 0.000 0.936 87 Q CB 0.874 29.604 28.738 -0.014 0.000 1.188 87 Q HN 0.474 nan 8.270 nan 0.000 0.420 88 L N 2.549 123.730 121.223 -0.071 0.000 2.333 88 L HA 0.632 4.972 4.340 -0.000 0.000 0.269 88 L C -0.299 176.550 176.870 -0.034 0.000 1.010 88 L CA -0.976 53.823 54.840 -0.069 0.000 0.818 88 L CB 1.714 43.685 42.059 -0.148 0.000 1.306 88 L HN 0.515 nan 8.230 nan 0.000 0.430 89 R N 1.832 122.321 120.500 -0.017 0.000 2.534 89 R HA 0.644 4.984 4.340 -0.000 0.000 0.301 89 R C -1.311 174.991 176.300 0.003 0.000 0.961 89 R CA -0.594 55.501 56.100 -0.008 0.000 0.871 89 R CB 1.195 31.488 30.300 -0.012 0.000 1.170 89 R HN 0.394 nan 8.270 nan 0.000 0.446 90 I N 6.441 127.016 120.570 0.008 0.000 2.396 90 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 90 I C 0.861 176.963 176.117 -0.025 0.000 1.056 90 I CA -0.403 60.905 61.300 0.014 0.000 1.365 90 I CB 0.747 38.745 38.000 -0.002 0.000 1.407 90 I HN 0.855 nan 8.210 nan 0.000 0.509 91 L N 4.748 125.958 121.223 -0.021 0.000 2.316 91 L HA 0.243 4.583 4.340 -0.000 0.000 0.207 91 L C 0.422 177.265 176.870 -0.045 0.000 1.070 91 L CA 0.564 55.382 54.840 -0.037 0.000 0.820 91 L CB -0.004 42.030 42.059 -0.041 0.000 0.992 91 L HN 0.565 nan 8.230 nan 0.000 0.466 92 E N -0.274 119.906 120.200 -0.033 0.000 2.308 92 E HA 0.284 4.634 4.350 -0.000 0.000 0.275 92 E C -1.060 175.499 176.600 -0.068 0.000 0.890 92 E CA -0.338 56.042 56.400 -0.033 0.000 0.754 92 E CB 1.859 31.578 29.700 0.032 0.000 1.207 92 E HN 0.048 nan 8.360 nan 0.000 0.426 93 Q N 1.218 120.898 119.800 -0.199 0.000 2.715 93 Q HA 0.227 4.567 4.340 -0.000 0.000 0.399 93 Q C -0.656 175.265 176.000 -0.132 0.000 1.017 93 Q CA -0.258 55.268 55.803 -0.461 0.000 1.077 93 Q CB 1.260 29.542 28.738 -0.760 0.000 1.350 93 Q HN 0.202 nan 8.270 nan 0.000 0.421 94 S N 0.368 116.143 115.700 0.124 0.000 2.414 94 S HA 0.286 4.756 4.470 -0.000 0.000 0.290 94 S C 1.342 176.106 174.600 0.274 0.000 1.160 94 S CA 0.587 58.897 58.200 0.182 0.000 1.069 94 S CB 0.020 63.356 63.200 0.226 0.000 1.012 94 S HN 0.831 nan 8.310 nan 0.000 0.510 95 G N 4.978 113.880 108.800 0.170 0.000 2.812 95 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.366 95 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.366 95 G C 0.783 175.746 174.900 0.104 0.000 1.183 95 G CA 1.382 46.550 45.100 0.115 0.000 1.076 95 G HN 0.727 nan 8.290 nan 0.000 0.750 96 E N -1.115 119.101 120.200 0.028 0.000 2.447 96 E HA 0.182 4.532 4.350 -0.000 0.000 0.204 96 E C -0.218 176.144 176.600 -0.397 0.000 0.977 96 E CA -0.108 56.133 56.400 -0.264 0.000 0.950 96 E CB 0.661 30.232 29.700 -0.214 0.000 0.975 96 E HN 0.495 nan 8.360 nan 0.000 0.496 97 W N 0.832 122.190 121.300 0.098 0.000 2.499 97 W HA 0.282 4.942 4.660 -0.000 0.000 0.320 97 W C -0.833 175.982 176.519 0.494 0.000 1.010 97 W CA -0.878 56.567 57.345 0.166 0.000 1.267 97 W CB 0.716 30.199 29.460 0.039 0.000 1.316 97 W HN -0.060 nan 8.180 nan 0.000 0.431 98 W N 2.496 124.002 121.300 0.344 0.000 2.381 98 W HA 0.435 5.095 4.660 -0.000 0.000 0.329 98 W C 0.176 176.846 176.519 0.251 0.000 1.157 98 W CA -2.153 55.349 57.345 0.262 0.000 1.240 98 W CB 0.683 30.228 29.460 0.142 0.000 1.199 98 W HN 0.066 nan 8.180 nan 0.000 0.579 99 K N 1.824 122.408 120.400 0.308 0.000 2.276 99 K HA 0.595 4.915 4.320 -0.000 0.000 0.285 99 K C -0.519 176.098 176.600 0.029 0.000 1.062 99 K CA 0.061 56.321 56.287 -0.045 0.000 0.918 99 K CB 0.420 32.816 32.500 -0.172 0.000 1.055 99 K HN 0.466 nan 8.250 nan 0.000 0.477 100 A N 3.634 126.457 122.820 0.005 0.000 2.469 100 A HA 0.478 4.798 4.320 -0.000 0.000 0.299 100 A C -1.519 176.063 177.584 -0.004 0.000 1.098 100 A CA -0.735 51.315 52.037 0.022 0.000 0.737 100 A CB 1.549 20.576 19.000 0.045 0.000 1.312 100 A HN 0.666 nan 8.150 nan 0.000 0.414 101 Q N 1.050 120.848 119.800 -0.003 0.000 2.333 101 Q HA 0.467 4.806 4.340 -0.000 0.000 0.268 101 Q C -0.453 175.551 176.000 0.006 0.000 1.007 101 Q CA -0.328 55.477 55.803 0.003 0.000 0.810 101 Q CB 1.490 30.226 28.738 -0.004 0.000 1.264 101 Q HN 0.880 nan 8.270 nan 0.000 0.452 102 S N 3.910 119.624 115.700 0.024 0.000 2.549 102 S HA 0.095 4.565 4.470 -0.000 0.000 0.286 102 S C 1.061 175.672 174.600 0.019 0.000 1.314 102 S CA -0.228 57.986 58.200 0.023 0.000 1.062 102 S CB 0.351 63.588 63.200 0.062 0.000 0.865 102 S HN 0.767 nan 8.310 nan 0.000 0.498 103 L N 4.051 125.281 121.223 0.011 0.000 2.509 103 L HA 0.040 4.380 4.340 -0.000 0.000 0.222 103 L C 2.290 179.171 176.870 0.019 0.000 1.123 103 L CA 0.415 55.261 54.840 0.011 0.000 0.856 103 L CB -0.669 41.392 42.059 0.003 0.000 0.985 103 L HN 0.668 nan 8.230 nan 0.000 0.456 104 T N -1.086 113.486 114.554 0.029 0.000 2.852 104 T HA -0.095 4.255 4.350 -0.000 0.000 0.256 104 T C 1.950 176.673 174.700 0.038 0.000 1.038 104 T CA 1.893 64.015 62.100 0.036 0.000 1.141 104 T CB 0.017 68.914 68.868 0.049 0.000 0.869 104 T HN 0.480 nan 8.240 nan 0.000 0.439 105 T N -1.916 112.665 114.554 0.045 0.000 3.034 105 T HA 0.430 4.780 4.350 -0.000 0.000 0.248 105 T C 1.879 176.600 174.700 0.035 0.000 1.040 105 T CA 0.959 63.085 62.100 0.044 0.000 1.107 105 T CB 0.096 68.999 68.868 0.057 0.000 0.932 105 T HN 0.491 nan 8.240 nan 0.000 0.474 106 G N 0.836 109.656 108.800 0.033 0.000 2.176 106 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 106 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 106 G C -0.069 174.850 174.900 0.031 0.000 0.979 106 G CA 0.088 45.203 45.100 0.026 0.000 0.641 106 G HN 0.742 nan 8.290 nan 0.000 0.530 107 Q N 1.012 120.840 119.800 0.045 0.000 2.352 107 Q HA 0.587 4.927 4.340 -0.000 0.000 0.260 107 Q C 0.488 176.517 176.000 0.049 0.000 0.976 107 Q CA 0.488 56.322 55.803 0.053 0.000 0.881 107 Q CB 0.463 29.246 28.738 0.076 0.000 1.235 107 Q HN 0.601 nan 8.270 nan 0.000 0.419 108 E N 0.174 120.394 120.200 0.034 0.000 2.222 108 E HA 0.807 5.157 4.350 -0.000 0.000 0.267 108 E C -0.533 176.076 176.600 0.015 0.000 0.963 108 E CA -0.529 55.876 56.400 0.009 0.000 0.837 108 E CB 1.664 31.347 29.700 -0.027 0.000 1.183 108 E HN 0.749 nan 8.360 nan 0.000 0.403 109 G N 0.542 109.321 108.800 -0.035 0.000 2.324 109 G HA2 0.176 4.136 3.960 -0.000 0.000 0.293 109 G HA3 0.176 4.136 3.960 -0.000 0.000 0.293 109 G C -1.717 173.145 174.900 -0.064 0.000 1.297 109 G CA -1.088 43.985 45.100 -0.045 0.000 0.853 109 G HN 0.281 nan 8.290 nan 0.000 0.535 110 F N 0.926 121.022 119.950 0.244 0.000 2.396 110 F HA 0.636 5.163 4.527 -0.000 0.000 0.343 110 F C 1.249 177.310 175.800 0.435 0.000 1.104 110 F CA -0.379 57.825 58.000 0.340 0.000 1.161 110 F CB 1.315 40.521 39.000 0.344 0.000 1.146 110 F HN 0.522 nan 8.300 nan 0.000 0.522 111 I N 1.820 122.707 120.570 0.528 0.000 2.693 111 I HA 0.635 4.805 4.170 -0.000 0.000 0.303 111 I C -2.750 173.284 176.117 -0.139 0.000 1.025 111 I CA -2.875 58.595 61.300 0.283 0.000 1.086 111 I CB 2.357 40.454 38.000 0.161 0.000 1.268 111 I HN 0.218 nan 8.210 nan 0.000 0.440 112 P HA 0.062 nan 4.420 nan 0.000 0.282 112 P C 0.392 177.254 177.300 -0.730 0.000 1.274 112 P CA -0.140 62.245 63.100 -1.192 0.000 0.770 112 P CB 0.649 31.377 31.700 -1.620 0.000 0.867 113 F N 5.795 125.170 119.950 -0.957 0.000 2.126 113 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 113 F C 1.364 176.769 175.800 -0.659 0.000 1.096 113 F CA 1.817 59.136 58.000 -1.134 0.000 1.255 113 F CB -1.276 36.938 39.000 -1.309 0.000 0.997 113 F HN 0.219 nan 8.300 nan 0.000 0.479 114 N N -0.491 117.578 118.700 -1.051 0.000 2.449 114 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 114 N C 0.608 176.029 175.510 -0.149 0.000 1.161 114 N CA 0.298 52.834 53.050 -0.857 0.000 0.863 114 N CB -1.098 37.081 38.487 -0.513 0.000 0.980 114 N HN 0.324 nan 8.380 nan 0.000 0.458 115 F N 0.851 120.576 119.950 -0.375 0.000 2.727 115 F HA 0.240 4.767 4.527 -0.000 0.000 0.302 115 F C 0.843 176.558 175.800 -0.142 0.000 1.097 115 F CA -0.786 57.154 58.000 -0.100 0.000 1.330 115 F CB 0.125 39.176 39.000 0.086 0.000 1.084 115 F HN -0.078 nan 8.300 nan 0.000 0.578 116 V N -2.515 117.327 119.914 -0.120 0.000 3.078 116 V HA 0.983 5.103 4.120 -0.000 0.000 0.311 116 V C -0.694 175.321 176.094 -0.131 0.000 1.138 116 V CA -1.328 60.887 62.300 -0.140 0.000 1.007 116 V CB 1.268 32.995 31.823 -0.160 0.000 1.045 116 V HN -0.053 nan 8.190 nan 0.000 0.432 117 A N 1.658 124.440 122.820 -0.063 0.000 2.454 117 A HA 0.893 5.213 4.320 -0.000 0.000 0.302 117 A C -0.597 176.997 177.584 0.018 0.000 1.079 117 A CA -1.043 50.992 52.037 -0.004 0.000 0.731 117 A CB 1.601 20.604 19.000 0.006 0.000 1.299 117 A HN 0.892 nan 8.150 nan 0.000 0.413 118 K N 1.097 121.512 120.400 0.026 0.000 2.430 118 K HA 0.331 4.651 4.320 -0.000 0.000 0.280 118 K C 0.345 176.909 176.600 -0.060 0.000 1.063 118 K CA 0.948 57.192 56.287 -0.071 0.000 1.071 118 K CB 0.416 32.723 32.500 -0.322 0.000 0.899 118 K HN 0.738 nan 8.250 nan 0.000 0.473 119 A N 5.089 127.879 122.820 -0.051 0.000 3.245 119 A HA 0.246 4.566 4.320 -0.000 0.000 0.282 119 A C -0.606 176.947 177.584 -0.052 0.000 1.417 119 A CA -0.608 51.410 52.037 -0.032 0.000 1.149 119 A CB -0.414 18.574 19.000 -0.020 0.000 1.155 119 A HN 0.613 nan 8.150 nan 0.000 0.602 120 N N 0.126 118.772 118.700 -0.090 0.000 2.310 120 N HA 0.260 5.000 4.740 -0.000 0.000 0.292 120 N C -0.761 174.736 175.510 -0.022 0.000 1.049 120 N CA -0.358 52.639 53.050 -0.089 0.000 0.849 120 N CB 1.925 40.316 38.487 -0.161 0.000 1.532 120 N HN 0.239 nan 8.380 nan 0.000 0.479 121 S N 1.619 117.315 115.700 -0.008 0.000 2.593 121 S HA 0.008 4.477 4.470 -0.000 0.000 0.300 121 S C 1.957 176.557 174.600 0.000 0.000 1.267 121 S CA -0.161 58.039 58.200 -0.001 0.000 1.065 121 S CB 0.447 63.639 63.200 -0.014 0.000 0.807 121 S HN 0.406 nan 8.310 nan 0.000 0.499 122 L N 2.111 123.285 121.223 -0.082 0.000 2.156 122 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 122 L C 2.607 179.321 176.870 -0.261 0.000 1.095 122 L CA 1.079 55.732 54.840 -0.311 0.000 0.770 122 L CB -0.399 41.217 42.059 -0.738 0.000 0.914 122 L HN 0.731 nan 8.230 nan 0.000 0.439 123 E N 0.436 120.597 120.200 -0.066 0.000 2.204 123 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 123 E C -0.584 175.960 176.600 -0.094 0.000 0.990 123 E CA 0.863 57.285 56.400 0.035 0.000 0.821 123 E CB -0.387 29.344 29.700 0.051 0.000 0.750 123 E HN 0.418 nan 8.360 nan 0.000 0.477 124 P HA -0.049 nan 4.420 nan 0.000 0.230 124 P C -0.483 176.678 177.300 -0.231 0.000 1.158 124 P CA 0.705 63.723 63.100 -0.137 0.000 0.769 124 P CB 0.123 31.770 31.700 -0.087 0.000 0.807 125 E N -0.177 119.792 120.200 -0.385 0.000 2.313 125 E HA 0.104 4.454 4.350 -0.000 0.000 0.276 125 E C -1.649 174.484 176.600 -0.777 0.000 1.031 125 E CA -2.126 53.868 56.400 -0.677 0.000 0.857 125 E CB 0.301 29.224 29.700 -1.295 0.000 1.040 125 E HN 0.064 nan 8.360 nan 0.000 0.408 126 P HA -0.112 nan 4.420 nan 0.000 0.218 126 P C 1.075 178.112 177.300 -0.438 0.000 1.149 126 P CA 1.184 64.048 63.100 -0.394 0.000 0.817 126 P CB 0.016 31.628 31.700 -0.145 0.000 0.785 127 W N -2.552 118.626 121.300 -0.203 0.000 2.905 127 W HA 0.232 4.892 4.660 -0.000 0.000 0.251 127 W C 0.023 176.412 176.519 -0.216 0.000 1.305 127 W CA -0.377 56.849 57.345 -0.199 0.000 1.465 127 W CB -1.231 28.133 29.460 -0.159 0.000 1.122 127 W HN -0.118 nan 8.180 nan 0.000 0.659 128 F N 2.294 121.853 119.950 -0.651 0.000 2.375 128 F HA 0.362 4.889 4.527 -0.000 0.000 0.362 128 F C -0.918 174.478 175.800 -0.674 0.000 1.129 128 F CA -2.246 55.493 58.000 -0.436 0.000 1.154 128 F CB -0.056 38.609 39.000 -0.557 0.000 1.205 128 F HN -0.320 nan 8.300 nan 0.000 0.513 129 F N 6.985 126.569 119.950 -0.610 0.000 2.359 129 F HA 0.256 4.783 4.527 -0.000 0.000 0.355 129 F C 1.277 176.692 175.800 -0.642 0.000 1.132 129 F CA -0.741 56.960 58.000 -0.499 0.000 1.246 129 F CB 0.411 39.272 39.000 -0.232 0.000 1.569 129 F HN 0.479 nan 8.300 nan 0.000 0.561 130 K N 2.952 122.872 120.400 -0.800 0.000 1.984 130 K HA -0.326 3.994 4.320 -0.000 0.000 0.232 130 K C 0.599 177.105 176.600 -0.157 0.000 1.016 130 K CA 2.676 58.677 56.287 -0.477 0.000 1.010 130 K CB -0.472 31.939 32.500 -0.149 0.000 0.739 130 K HN 0.529 nan 8.250 nan 0.000 0.450 131 N N 0.121 118.779 118.700 -0.070 0.000 2.671 131 N HA 0.233 4.973 4.740 -0.000 0.000 0.303 131 N C -0.763 174.743 175.510 -0.008 0.000 1.351 131 N CA -0.228 52.812 53.050 -0.017 0.000 0.991 131 N CB 0.163 38.649 38.487 -0.002 0.000 1.307 131 N HN 0.186 nan 8.380 nan 0.000 0.512 132 L N 0.205 121.426 121.223 -0.005 0.000 2.332 132 L HA 0.634 4.974 4.340 -0.000 0.000 0.269 132 L C -0.039 176.832 176.870 0.002 0.000 1.016 132 L CA -0.527 54.316 54.840 0.006 0.000 0.809 132 L CB 1.522 43.598 42.059 0.027 0.000 1.280 132 L HN 0.302 nan 8.230 nan 0.000 0.447 133 S N 0.951 116.646 115.700 -0.008 0.000 2.536 133 S HA 0.459 4.929 4.470 -0.000 0.000 0.298 133 S C 0.709 175.291 174.600 -0.029 0.000 1.083 133 S CA -0.878 57.309 58.200 -0.022 0.000 0.995 133 S CB 1.938 65.124 63.200 -0.024 0.000 1.058 133 S HN 0.655 nan 8.310 nan 0.000 0.488 134 R N 2.136 122.589 120.500 -0.078 0.000 2.162 134 R HA -0.259 4.081 4.340 -0.000 0.000 0.245 134 R C 1.941 178.223 176.300 -0.031 0.000 1.129 134 R CA 2.510 58.509 56.100 -0.168 0.000 0.940 134 R CB -0.564 29.565 30.300 -0.286 0.000 0.875 134 R HN 0.909 nan 8.270 nan 0.000 0.437 135 K N -0.880 119.508 120.400 -0.020 0.000 2.296 135 K HA -0.049 4.271 4.320 -0.000 0.000 0.200 135 K C 1.076 177.686 176.600 0.017 0.000 1.048 135 K CA 1.699 57.997 56.287 0.018 0.000 0.966 135 K CB 0.093 32.592 32.500 -0.002 0.000 0.754 135 K HN 0.164 nan 8.250 nan 0.000 0.466 136 D N 1.926 122.327 120.400 0.001 0.000 2.137 136 D HA -0.014 4.626 4.640 -0.000 0.000 0.202 136 D C 2.024 178.310 176.300 -0.023 0.000 0.970 136 D CA 1.367 55.358 54.000 -0.016 0.000 0.837 136 D CB -0.137 40.647 40.800 -0.026 0.000 0.981 136 D HN 0.337 nan 8.370 nan 0.000 0.475 137 A N 0.993 123.816 122.820 0.004 0.000 1.986 137 A HA -0.284 4.035 4.320 -0.000 0.000 0.220 137 A C 1.897 179.488 177.584 0.012 0.000 1.171 137 A CA 1.652 53.693 52.037 0.007 0.000 0.640 137 A CB -0.607 18.468 19.000 0.125 0.000 0.811 137 A HN 0.258 nan 8.150 nan 0.000 0.451 138 E N -1.169 119.067 120.200 0.060 0.000 2.208 138 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 138 E C 2.246 178.841 176.600 -0.009 0.000 0.988 138 E CA 0.949 57.366 56.400 0.029 0.000 0.828 138 E CB -0.059 29.686 29.700 0.076 0.000 0.763 138 E HN 0.541 nan 8.360 nan 0.000 0.478 139 R N 0.369 120.858 120.500 -0.018 0.000 2.090 139 R HA -0.045 4.294 4.340 -0.000 0.000 0.219 139 R C 2.249 178.514 176.300 -0.057 0.000 1.100 139 R CA 0.724 56.805 56.100 -0.031 0.000 0.991 139 R CB -0.099 30.185 30.300 -0.027 0.000 0.893 139 R HN -0.047 nan 8.270 nan 0.000 0.443 140 Q N 0.805 120.552 119.800 -0.088 0.000 2.118 140 Q HA -0.190 4.150 4.340 -0.000 0.000 0.211 140 Q C 1.681 177.597 176.000 -0.139 0.000 0.998 140 Q CA 1.873 57.587 55.803 -0.147 0.000 0.872 140 Q CB -0.293 28.301 28.738 -0.241 0.000 0.925 140 Q HN 0.345 nan 8.270 nan 0.000 0.414 141 L N -0.945 120.211 121.223 -0.111 0.000 2.240 141 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 141 L C 1.936 178.778 176.870 -0.047 0.000 1.106 141 L CA 0.388 55.179 54.840 -0.081 0.000 0.793 141 L CB -0.095 41.929 42.059 -0.057 0.000 0.927 141 L HN 0.250 nan 8.230 nan 0.000 0.446 142 L N -0.368 120.832 121.223 -0.037 0.000 2.492 142 L HA 0.130 4.470 4.340 -0.000 0.000 0.223 142 L C 1.429 178.286 176.870 -0.021 0.000 1.132 142 L CA -0.489 54.340 54.840 -0.018 0.000 0.850 142 L CB -0.268 41.784 42.059 -0.012 0.000 0.966 142 L HN 0.134 nan 8.230 nan 0.000 0.454 143 A N 1.363 124.162 122.820 -0.035 0.000 2.547 143 A HA 0.164 4.484 4.320 -0.000 0.000 0.233 143 A C -2.000 175.567 177.584 -0.029 0.000 1.067 143 A CA -0.836 51.181 52.037 -0.033 0.000 0.763 143 A CB -0.681 18.292 19.000 -0.044 0.000 1.007 143 A HN 0.007 nan 8.150 nan 0.000 0.506 144 P HA 0.225 nan 4.420 nan 0.000 0.264 144 P C 0.768 178.051 177.300 -0.027 0.000 1.193 144 P CA 1.367 64.454 63.100 -0.022 0.000 0.763 144 P CB 0.749 32.440 31.700 -0.014 0.000 0.810 145 G N 2.134 110.916 108.800 -0.030 0.000 2.255 145 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.196 145 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.196 145 G C 0.162 175.040 174.900 -0.037 0.000 0.998 145 G CA -0.459 44.623 45.100 -0.030 0.000 0.656 145 G HN 0.578 nan 8.290 nan 0.000 0.490 146 N N -0.113 118.558 118.700 -0.047 0.000 2.741 146 N HA 0.806 5.546 4.740 -0.000 0.000 0.310 146 N C -0.493 174.966 175.510 -0.085 0.000 1.295 146 N CA 0.387 53.404 53.050 -0.055 0.000 0.893 146 N CB 1.788 40.242 38.487 -0.055 0.000 1.247 146 N HN 0.184 nan 8.380 nan 0.000 0.596 147 T N -1.027 113.463 114.554 -0.106 0.000 2.693 147 T HA 0.199 4.549 4.350 -0.000 0.000 0.304 147 T C -1.334 173.243 174.700 -0.204 0.000 1.471 147 T CA -0.781 61.169 62.100 -0.250 0.000 0.993 147 T CB 0.492 69.220 68.868 -0.234 0.000 1.554 147 T HN 0.458 nan 8.240 nan 0.000 0.496 148 H N 0.244 119.356 119.070 0.070 0.000 3.034 148 H HA 0.382 4.938 4.556 -0.000 0.000 0.324 148 H C 1.497 176.872 175.328 0.079 0.000 1.015 148 H CA 1.154 57.253 56.048 0.086 0.000 1.429 148 H CB 0.086 29.910 29.762 0.102 0.000 1.429 148 H HN 1.067 nan 8.280 nan 0.000 0.585 149 G N 2.041 110.951 108.800 0.183 0.000 2.213 149 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.236 149 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.236 149 G C 0.290 175.318 174.900 0.212 0.000 0.991 149 G CA -0.010 45.184 45.100 0.157 0.000 0.629 149 G HN 0.621 nan 8.290 nan 0.000 0.517 150 S N 1.036 116.831 115.700 0.159 0.000 2.531 150 S HA 0.634 5.104 4.470 -0.000 0.000 0.279 150 S C -0.150 174.576 174.600 0.210 0.000 1.305 150 S CA 0.553 58.840 58.200 0.144 0.000 1.058 150 S CB 0.429 63.649 63.200 0.034 0.000 0.899 150 S HN 1.250 nan 8.310 nan 0.000 0.493 151 F N 1.504 121.492 119.950 0.064 0.000 2.664 151 F HA 0.885 5.412 4.527 -0.000 0.000 0.317 151 F C -1.432 174.463 175.800 0.158 0.000 1.108 151 F CA -1.654 56.391 58.000 0.075 0.000 0.957 151 F CB 0.977 40.001 39.000 0.039 0.000 1.365 151 F HN 0.466 nan 8.300 nan 0.000 0.475 152 L N 0.057 121.420 121.223 0.233 0.000 2.653 152 L HA 0.755 5.095 4.340 -0.000 0.000 0.257 152 L C -1.928 175.198 176.870 0.427 0.000 0.969 152 L CA -0.919 54.101 54.840 0.301 0.000 0.869 152 L CB 2.143 44.349 42.059 0.246 0.000 1.439 152 L HN 0.778 nan 8.230 nan 0.000 0.414 153 I N 1.410 122.277 120.570 0.495 0.000 2.493 153 I HA 0.713 4.883 4.170 -0.000 0.000 0.298 153 I C -0.573 175.761 176.117 0.361 0.000 0.998 153 I CA -0.632 60.927 61.300 0.432 0.000 1.137 153 I CB 1.905 40.172 38.000 0.444 0.000 1.310 153 I HN 0.786 nan 8.210 nan 0.000 0.445 154 R N 3.669 124.381 120.500 0.353 0.000 2.668 154 R HA 0.484 4.824 4.340 -0.000 0.000 0.272 154 R C -1.191 175.322 176.300 0.354 0.000 1.019 154 R CA -0.973 55.261 56.100 0.223 0.000 0.894 154 R CB 1.577 31.974 30.300 0.163 0.000 1.228 154 R HN 0.440 nan 8.270 nan 0.000 0.460 155 E N 1.200 121.549 120.200 0.249 0.000 2.414 155 E HA 0.010 4.360 4.350 -0.000 0.000 0.263 155 E C -0.492 176.116 176.600 0.013 0.000 1.000 155 E CA 0.217 56.671 56.400 0.090 0.000 0.914 155 E CB 1.075 30.802 29.700 0.043 0.000 0.948 155 E HN 0.359 nan 8.360 nan 0.000 0.444 156 S N 2.361 118.021 115.700 -0.067 0.000 2.498 156 S HA -0.027 4.443 4.470 -0.000 0.000 0.281 156 S C 0.984 175.553 174.600 -0.051 0.000 1.265 156 S CA -0.264 57.910 58.200 -0.044 0.000 1.071 156 S CB 0.302 63.468 63.200 -0.058 0.000 0.894 156 S HN 0.442 nan 8.310 nan 0.000 0.491 157 E N 3.265 123.441 120.200 -0.040 0.000 2.152 157 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 157 E C 1.676 178.253 176.600 -0.038 0.000 0.983 157 E CA 1.097 57.475 56.400 -0.038 0.000 0.818 157 E CB -0.164 29.514 29.700 -0.037 0.000 0.758 157 E HN 0.614 nan 8.360 nan 0.000 0.467 158 S N 1.273 116.949 115.700 -0.040 0.000 2.354 158 S HA -0.072 4.398 4.470 -0.000 0.000 0.200 158 S C 1.264 175.845 174.600 -0.031 0.000 1.055 158 S CA 0.673 58.853 58.200 -0.034 0.000 1.077 158 S CB -0.882 62.298 63.200 -0.033 0.000 0.992 158 S HN 0.087 nan 8.310 nan 0.000 0.423 159 T N 3.507 118.043 114.554 -0.030 0.000 3.058 159 T HA 0.459 4.809 4.350 -0.000 0.000 0.249 159 T C 0.278 174.948 174.700 -0.049 0.000 0.949 159 T CA 0.086 62.169 62.100 -0.029 0.000 1.204 159 T CB -0.882 67.975 68.868 -0.019 0.000 0.963 159 T HN 0.603 nan 8.240 nan 0.000 0.634 160 A N 2.319 125.112 122.820 -0.046 0.000 2.520 160 A HA 0.521 4.841 4.320 -0.000 0.000 0.235 160 A C 1.670 179.212 177.584 -0.071 0.000 1.065 160 A CA 0.196 52.197 52.037 -0.060 0.000 0.764 160 A CB -0.378 18.599 19.000 -0.038 0.000 1.002 160 A HN 1.347 nan 8.150 nan 0.000 0.502 161 G N 0.249 108.986 108.800 -0.106 0.000 2.199 161 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.254 161 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.254 161 G C 0.599 175.374 174.900 -0.208 0.000 0.982 161 G CA 0.723 45.756 45.100 -0.111 0.000 0.632 161 G HN 1.253 nan 8.290 nan 0.000 0.529 162 S N -1.202 114.331 115.700 -0.280 0.000 2.801 162 S HA 0.944 5.414 4.470 -0.000 0.000 0.312 162 S C -1.083 173.137 174.600 -0.634 0.000 1.112 162 S CA -0.486 57.539 58.200 -0.292 0.000 0.943 162 S CB 0.938 64.093 63.200 -0.075 0.000 1.269 162 S HN 0.417 nan 8.310 nan 0.000 0.558 163 F N 0.279 120.277 119.950 0.081 0.000 2.613 163 F HA 0.600 5.127 4.527 -0.000 0.000 0.310 163 F C 0.214 176.054 175.800 0.067 0.000 1.085 163 F CA -0.512 57.533 58.000 0.076 0.000 0.945 163 F CB 2.081 41.088 39.000 0.012 0.000 1.298 163 F HN 0.357 nan 8.300 nan 0.000 0.455 164 S N 1.300 117.180 115.700 0.300 0.000 2.632 164 S HA 0.776 5.246 4.470 -0.000 0.000 0.289 164 S C -1.995 172.761 174.600 0.260 0.000 1.115 164 S CA -0.564 57.775 58.200 0.233 0.000 0.889 164 S CB 2.240 65.544 63.200 0.172 0.000 1.116 164 S HN 0.488 nan 8.310 nan 0.000 0.486 165 L N 2.136 123.513 121.223 0.257 0.000 2.325 165 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 165 L C -1.024 176.030 176.870 0.306 0.000 1.004 165 L CA 0.020 55.007 54.840 0.246 0.000 0.823 165 L CB 1.353 43.481 42.059 0.116 0.000 1.236 165 L HN 0.528 nan 8.230 nan 0.000 0.415 166 S N 4.468 120.335 115.700 0.277 0.000 2.474 166 S HA 0.680 5.150 4.470 -0.000 0.000 0.321 166 S C -0.874 173.813 174.600 0.146 0.000 1.080 166 S CA -0.545 57.751 58.200 0.160 0.000 1.106 166 S CB 1.515 64.807 63.200 0.153 0.000 0.984 166 S HN 0.598 nan 8.310 nan 0.000 0.464 167 V N 4.765 124.743 119.914 0.106 0.000 2.531 167 V HA 0.544 4.664 4.120 -0.000 0.000 0.301 167 V C -0.132 176.008 176.094 0.076 0.000 1.034 167 V CA -1.026 61.361 62.300 0.145 0.000 0.865 167 V CB 1.528 33.449 31.823 0.163 0.000 0.995 167 V HN 0.895 nan 8.190 nan 0.000 0.424 168 R N 4.135 124.688 120.500 0.089 0.000 2.491 168 R HA 0.329 4.669 4.340 -0.000 0.000 0.283 168 R C -1.027 175.367 176.300 0.157 0.000 1.072 168 R CA 0.055 56.211 56.100 0.094 0.000 1.048 168 R CB 0.800 31.161 30.300 0.100 0.000 0.983 168 R HN 0.907 nan 8.270 nan 0.000 0.450 169 D N 2.548 123.033 120.400 0.142 0.000 2.645 169 D HA 0.248 4.888 4.640 -0.000 0.000 0.228 169 D C -1.660 174.692 176.300 0.087 0.000 1.148 169 D CA -0.541 53.544 54.000 0.143 0.000 0.860 169 D CB 1.144 41.995 40.800 0.084 0.000 1.548 169 D HN 0.281 nan 8.370 nan 0.000 0.460 170 F N 1.622 121.459 119.950 -0.188 0.000 2.425 170 F HA 0.578 5.104 4.527 -0.000 0.000 0.331 170 F C -0.767 174.929 175.800 -0.173 0.000 1.085 170 F CA -0.449 57.338 58.000 -0.355 0.000 1.028 170 F CB 1.440 39.976 39.000 -0.773 0.000 1.177 170 F HN 0.248 nan 8.300 nan 0.000 0.487 171 D N 3.371 123.204 120.400 -0.944 0.000 2.927 171 D HA 0.148 4.788 4.640 -0.000 0.000 0.219 171 D C -1.621 174.225 176.300 -0.757 0.000 1.248 171 D CA -0.597 53.073 54.000 -0.551 0.000 0.861 171 D CB 1.416 42.061 40.800 -0.258 0.000 1.677 171 D HN 0.590 nan 8.370 nan 0.000 0.511 172 Q N 4.253 123.877 119.800 -0.294 0.000 2.311 172 Q HA 0.194 4.534 4.340 -0.000 0.000 0.272 172 Q C 0.124 176.034 176.000 -0.150 0.000 1.012 172 Q CA 0.153 55.861 55.803 -0.159 0.000 0.891 172 Q CB 1.047 29.797 28.738 0.019 0.000 1.201 172 Q HN 0.741 nan 8.270 nan 0.000 0.391 173 N N 2.268 120.884 118.700 -0.141 0.000 1.561 173 N HA -0.223 4.517 4.740 -0.000 0.000 0.224 173 N C -0.902 174.514 175.510 -0.156 0.000 0.888 173 N CA 0.377 53.357 53.050 -0.118 0.000 1.297 173 N CB -0.896 37.536 38.487 -0.093 0.000 1.752 173 N HN 0.767 nan 8.380 nan 0.000 0.379 174 Q N 1.981 121.694 119.800 -0.146 0.000 2.903 174 Q HA 0.227 4.567 4.340 -0.000 0.000 0.243 174 Q C 1.412 177.294 176.000 -0.195 0.000 1.366 174 Q CA 0.780 56.502 55.803 -0.135 0.000 0.898 174 Q CB -0.726 27.953 28.738 -0.099 0.000 1.718 174 Q HN 0.586 nan 8.270 nan 0.000 0.557 175 G N 2.713 111.374 108.800 -0.233 0.000 3.760 175 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.272 175 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.272 175 G C 0.077 174.766 174.900 -0.352 0.000 0.944 175 G CA 0.906 45.821 45.100 -0.308 0.000 0.841 175 G HN 0.609 nan 8.290 nan 0.000 1.355 176 E N 0.386 120.495 120.200 -0.151 0.000 2.437 176 E HA 0.439 4.789 4.350 -0.000 0.000 0.238 176 E C 0.027 176.607 176.600 -0.035 0.000 0.969 176 E CA -0.564 55.799 56.400 -0.062 0.000 0.759 176 E CB 1.848 31.602 29.700 0.088 0.000 1.283 176 E HN 0.560 nan 8.360 nan 0.000 0.416 177 V N 0.097 119.975 119.914 -0.059 0.000 2.924 177 V HA 0.324 4.444 4.120 -0.000 0.000 0.305 177 V C 0.274 176.351 176.094 -0.030 0.000 1.073 177 V CA -0.596 61.675 62.300 -0.048 0.000 1.098 177 V CB 1.293 33.077 31.823 -0.065 0.000 1.000 177 V HN 0.245 nan 8.190 nan 0.000 0.484 178 V N 4.219 124.095 119.914 -0.063 0.000 2.326 178 V HA 0.381 4.500 4.120 -0.000 0.000 0.281 178 V C 0.267 176.205 176.094 -0.260 0.000 1.015 178 V CA -0.588 61.640 62.300 -0.120 0.000 0.823 178 V CB 0.992 32.744 31.823 -0.118 0.000 1.009 178 V HN 0.971 nan 8.190 nan 0.000 0.436 179 K N 4.671 124.938 120.400 -0.220 0.000 2.172 179 K HA 0.538 4.858 4.320 -0.000 0.000 0.276 179 K C -0.627 175.757 176.600 -0.359 0.000 1.013 179 K CA -0.675 55.453 56.287 -0.265 0.000 0.913 179 K CB 1.033 33.439 32.500 -0.158 0.000 1.055 179 K HN 0.635 nan 8.250 nan 0.000 0.461 180 H N 2.192 121.174 119.070 -0.147 0.000 2.472 180 H HA 0.288 4.844 4.556 -0.000 0.000 0.338 180 H C -0.778 174.431 175.328 -0.199 0.000 1.133 180 H CA -0.337 55.675 56.048 -0.061 0.000 1.216 180 H CB 0.953 30.698 29.762 -0.027 0.000 1.497 180 H HN 0.482 nan 8.280 nan 0.000 0.500 181 Y N 0.237 120.614 120.300 0.130 0.000 2.602 181 Y HA 0.254 4.804 4.550 -0.000 0.000 0.342 181 Y C 0.408 176.348 175.900 0.067 0.000 1.029 181 Y CA -0.954 57.184 58.100 0.064 0.000 1.080 181 Y CB 1.737 40.197 38.460 -0.000 0.000 1.284 181 Y HN 0.279 nan 8.280 nan 0.000 0.485 182 K N 2.695 123.228 120.400 0.221 0.000 2.265 182 K HA 0.447 4.767 4.320 -0.000 0.000 0.267 182 K C -1.170 175.488 176.600 0.097 0.000 0.994 182 K CA -0.303 56.062 56.287 0.130 0.000 0.860 182 K CB 0.624 33.174 32.500 0.083 0.000 1.099 182 K HN 0.704 nan 8.250 nan 0.000 0.448 183 I N 5.749 126.380 120.570 0.102 0.000 2.308 183 I HA 0.158 4.328 4.170 -0.000 0.000 0.293 183 I C 0.937 177.085 176.117 0.051 0.000 1.078 183 I CA -0.343 61.003 61.300 0.077 0.000 1.292 183 I CB 0.438 38.496 38.000 0.097 0.000 1.423 183 I HN 0.210 nan 8.210 nan 0.000 0.493 184 R N 4.550 124.947 120.500 -0.172 0.000 2.490 184 R HA 0.237 4.577 4.340 -0.000 0.000 0.280 184 R C -0.403 175.788 176.300 -0.182 0.000 1.077 184 R CA -0.609 55.315 56.100 -0.293 0.000 1.065 184 R CB 0.682 30.578 30.300 -0.672 0.000 1.003 184 R HN 0.489 nan 8.270 nan 0.000 0.470 185 N N 1.088 119.785 118.700 -0.006 0.000 2.529 185 N HA 0.166 4.906 4.740 -0.000 0.000 0.278 185 N C -0.353 175.170 175.510 0.022 0.000 1.146 185 N CA -0.287 52.790 53.050 0.046 0.000 0.980 185 N CB 0.604 39.132 38.487 0.069 0.000 1.124 185 N HN 0.215 nan 8.380 nan 0.000 0.458 186 L N 0.657 121.863 121.223 -0.028 0.000 2.544 186 L HA 0.363 4.703 4.340 -0.000 0.000 0.256 186 L C -0.081 176.767 176.870 -0.037 0.000 1.097 186 L CA -0.351 54.507 54.840 0.030 0.000 0.812 186 L CB 0.698 42.777 42.059 0.033 0.000 1.440 186 L HN 0.529 nan 8.230 nan 0.000 0.496 187 D N 1.766 122.152 120.400 -0.023 0.000 2.325 187 D HA 0.109 4.748 4.640 -0.000 0.000 0.251 187 D C 0.581 176.840 176.300 -0.068 0.000 1.196 187 D CA 0.298 54.275 54.000 -0.038 0.000 0.866 187 D CB 0.548 41.333 40.800 -0.024 0.000 1.101 187 D HN 0.469 nan 8.370 nan 0.000 0.476 188 N N 1.915 120.570 118.700 -0.075 0.000 1.293 188 N HA -0.224 4.516 4.740 -0.000 0.000 0.140 188 N C 0.384 175.816 175.510 -0.129 0.000 0.753 188 N CA 1.493 54.493 53.050 -0.084 0.000 0.979 188 N CB -1.066 37.381 38.487 -0.068 0.000 1.228 188 N HN 0.506 nan 8.380 nan 0.000 0.509 189 G N 0.845 109.572 108.800 -0.122 0.000 2.428 189 G HA2 0.474 4.434 3.960 -0.000 0.000 0.290 189 G HA3 0.474 4.434 3.960 -0.000 0.000 0.290 189 G C 0.322 175.129 174.900 -0.155 0.000 0.996 189 G CA 0.973 45.991 45.100 -0.137 0.000 1.406 189 G HN 0.905 nan 8.290 nan 0.000 0.445 190 G N 0.428 109.073 108.800 -0.258 0.000 2.429 190 G HA2 0.506 4.466 3.960 -0.000 0.000 0.300 190 G HA3 0.506 4.466 3.960 -0.000 0.000 0.300 190 G C -1.558 173.023 174.900 -0.532 0.000 1.598 190 G CA -0.895 44.066 45.100 -0.231 0.000 0.863 190 G HN 0.345 nan 8.290 nan 0.000 0.614 191 F N -0.015 120.052 119.950 0.195 0.000 2.645 191 F HA 0.863 5.390 4.527 -0.000 0.000 0.310 191 F C -0.230 175.777 175.800 0.345 0.000 1.102 191 F CA -0.905 57.216 58.000 0.201 0.000 0.952 191 F CB 2.452 41.553 39.000 0.169 0.000 1.326 191 F HN 0.804 nan 8.300 nan 0.000 0.456 192 Y N -1.085 119.456 120.300 0.402 0.000 2.656 192 Y HA 0.727 5.277 4.550 -0.000 0.000 0.334 192 Y C -1.084 174.980 175.900 0.272 0.000 1.179 192 Y CA -1.247 57.057 58.100 0.339 0.000 1.050 192 Y CB 0.847 39.415 38.460 0.180 0.000 1.308 192 Y HN 0.413 nan 8.280 nan 0.000 0.456 193 I N 0.537 121.361 120.570 0.423 0.000 3.812 193 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 193 I C 0.509 176.850 176.117 0.374 0.000 1.206 193 I CA 0.380 61.833 61.300 0.253 0.000 1.370 193 I CB 0.785 38.814 38.000 0.048 0.000 1.328 193 I HN 0.579 nan 8.210 nan 0.000 0.453 194 S N 2.626 118.569 115.700 0.404 0.000 2.437 194 S HA 0.361 4.831 4.470 -0.000 0.000 0.305 194 S C -1.872 172.834 174.600 0.177 0.000 1.109 194 S CA -1.637 56.738 58.200 0.292 0.000 1.099 194 S CB 1.231 64.560 63.200 0.214 0.000 1.004 194 S HN -0.073 nan 8.310 nan 0.000 0.475 195 P HA -0.074 nan 4.420 nan 0.000 0.229 195 P C 0.989 178.137 177.300 -0.252 0.000 1.150 195 P CA 0.614 63.463 63.100 -0.417 0.000 0.765 195 P CB 0.082 31.584 31.700 -0.329 0.000 0.783 196 R N -0.332 120.104 120.500 -0.105 0.000 2.115 196 R HA 0.074 4.414 4.340 -0.000 0.000 0.226 196 R C 0.918 177.134 176.300 -0.140 0.000 1.100 196 R CA 0.800 56.847 56.100 -0.088 0.000 0.980 196 R CB -0.163 30.128 30.300 -0.016 0.000 0.875 196 R HN 0.300 nan 8.270 nan 0.000 0.445 197 I N 0.324 120.800 120.570 -0.158 0.000 2.533 197 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 197 I C -0.294 175.538 176.117 -0.474 0.000 1.056 197 I CA -0.871 60.204 61.300 -0.375 0.000 1.057 197 I CB 2.244 39.965 38.000 -0.464 0.000 1.240 197 I HN -0.130 nan 8.210 nan 0.000 0.423 198 T N 1.260 115.430 114.554 -0.640 0.000 2.885 198 T HA 0.782 5.132 4.350 -0.000 0.000 0.285 198 T C -0.815 173.440 174.700 -0.743 0.000 1.019 198 T CA -0.649 61.183 62.100 -0.445 0.000 1.010 198 T CB 1.671 70.402 68.868 -0.228 0.000 1.022 198 T HN 0.234 nan 8.240 nan 0.000 0.466 199 F N 1.684 121.679 119.950 0.076 0.000 2.563 199 F HA 0.512 5.039 4.527 -0.000 0.000 0.316 199 F C -1.688 174.146 175.800 0.056 0.000 1.076 199 F CA -2.452 55.581 58.000 0.054 0.000 0.921 199 F CB 2.409 41.471 39.000 0.104 0.000 1.209 199 F HN 0.344 nan 8.300 nan 0.000 0.462 200 P HA 0.152 nan 4.420 nan 0.000 0.224 200 P C 0.255 177.641 177.300 0.144 0.000 1.157 200 P CA 0.838 63.981 63.100 0.072 0.000 0.799 200 P CB 0.940 32.646 31.700 0.011 0.000 0.809 201 G N -1.253 107.733 108.800 0.310 0.000 2.682 201 G HA2 0.384 4.344 3.960 -0.000 0.000 0.290 201 G HA3 0.384 4.344 3.960 -0.000 0.000 0.290 201 G C 0.174 175.292 174.900 0.365 0.000 1.425 201 G CA -0.590 44.764 45.100 0.423 0.000 0.807 201 G HN -0.037 nan 8.290 nan 0.000 0.482 202 L N -0.077 121.229 121.223 0.139 0.000 2.141 202 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 202 L C 2.578 179.295 176.870 -0.255 0.000 1.094 202 L CA 0.847 55.524 54.840 -0.271 0.000 0.763 202 L CB -0.289 41.462 42.059 -0.512 0.000 0.908 202 L HN 0.611 nan 8.230 nan 0.000 0.437 203 H N -0.244 118.853 119.070 0.044 0.000 2.387 203 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 203 H C 1.991 177.303 175.328 -0.026 0.000 1.099 203 H CA 1.605 57.711 56.048 0.098 0.000 1.315 203 H CB 0.223 30.099 29.762 0.189 0.000 1.380 203 H HN 0.394 nan 8.280 nan 0.000 0.513 204 E N 0.517 120.775 120.200 0.097 0.000 2.140 204 E HA -0.001 4.348 4.350 -0.000 0.000 0.191 204 E C 2.340 178.759 176.600 -0.302 0.000 0.973 204 E CA -0.047 56.385 56.400 0.052 0.000 0.829 204 E CB -0.092 29.726 29.700 0.195 0.000 0.781 204 E HN 0.227 nan 8.360 nan 0.000 0.466 205 L N 0.248 121.139 121.223 -0.554 0.000 1.990 205 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 205 L C 2.059 178.540 176.870 -0.647 0.000 1.072 205 L CA 1.300 55.480 54.840 -1.100 0.000 0.755 205 L CB -0.222 41.511 42.059 -0.542 0.000 0.889 205 L HN 0.055 nan 8.230 nan 0.000 0.432 206 V N 0.017 119.610 119.914 -0.535 0.000 2.343 206 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 206 V C 2.743 178.631 176.094 -0.344 0.000 1.051 206 V CA 2.142 64.105 62.300 -0.561 0.000 1.036 206 V CB -0.786 30.427 31.823 -1.016 0.000 0.654 206 V HN 0.514 nan 8.190 nan 0.000 0.451 207 R N -0.604 119.767 120.500 -0.215 0.000 2.120 207 R HA -0.229 4.111 4.340 -0.000 0.000 0.234 207 R C 2.315 178.567 176.300 -0.080 0.000 1.123 207 R CA 2.167 58.227 56.100 -0.067 0.000 0.975 207 R CB -0.371 29.964 30.300 0.059 0.000 0.866 207 R HN 0.741 nan 8.270 nan 0.000 0.446 208 H N -0.982 117.921 119.070 -0.278 0.000 2.363 208 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 208 H C 1.087 176.203 175.328 -0.353 0.000 1.074 208 H CA 2.005 57.865 56.048 -0.313 0.000 1.354 208 H CB -0.060 29.454 29.762 -0.414 0.000 1.397 208 H HN 0.207 nan 8.280 nan 0.000 0.516 209 Y N -0.076 120.050 120.300 -0.289 0.000 2.490 209 Y HA -0.005 4.545 4.550 -0.000 0.000 0.285 209 Y C 2.650 178.351 175.900 -0.331 0.000 1.117 209 Y CA 1.160 59.063 58.100 -0.329 0.000 1.262 209 Y CB -0.257 38.005 38.460 -0.330 0.000 1.043 209 Y HN 0.395 nan 8.280 nan 0.000 0.553 210 T N -3.109 111.334 114.554 -0.184 0.000 3.007 210 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 210 T C 1.329 175.972 174.700 -0.096 0.000 1.107 210 T CA 1.643 63.654 62.100 -0.147 0.000 1.118 210 T CB -0.294 68.519 68.868 -0.093 0.000 0.889 210 T HN 0.297 nan 8.240 nan 0.000 0.506 211 N N 0.875 119.494 118.700 -0.136 0.000 2.414 211 N HA 0.470 5.210 4.740 -0.000 0.000 0.177 211 N C 0.195 175.613 175.510 -0.153 0.000 1.062 211 N CA 0.365 53.342 53.050 -0.122 0.000 0.890 211 N CB 0.528 38.950 38.487 -0.109 0.000 1.070 211 N HN 0.510 nan 8.380 nan 0.000 0.454 212 A N -0.413 122.259 122.820 -0.247 0.000 2.414 212 A HA 0.516 4.836 4.320 -0.000 0.000 0.306 212 A C 0.293 177.834 177.584 -0.073 0.000 1.054 212 A CA -0.657 51.265 52.037 -0.192 0.000 0.724 212 A CB 1.114 19.938 19.000 -0.293 0.000 1.267 212 A HN 0.128 nan 8.150 nan 0.000 0.418 213 S N 0.560 116.265 115.700 0.009 0.000 2.528 213 S HA 0.033 4.503 4.470 -0.000 0.000 0.219 213 S C 0.342 175.033 174.600 0.151 0.000 0.985 213 S CA 0.322 58.567 58.200 0.074 0.000 0.914 213 S CB -0.278 62.936 63.200 0.022 0.000 0.776 213 S HN 0.729 nan 8.310 nan 0.000 0.526 214 D N 2.609 123.099 120.400 0.149 0.000 6.342 214 D HA 0.066 4.705 4.640 -0.000 0.000 0.190 214 D C 1.377 177.805 176.300 0.212 0.000 1.340 214 D CA 1.780 55.884 54.000 0.174 0.000 0.816 214 D CB -0.862 40.055 40.800 0.195 0.000 1.452 214 D HN 0.540 nan 8.370 nan 0.000 0.840 215 G N 2.656 111.533 108.800 0.127 0.000 2.729 215 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 215 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 215 G C 0.639 175.570 174.900 0.053 0.000 1.252 215 G CA 0.060 45.222 45.100 0.104 0.000 0.751 215 G HN 0.546 nan 8.290 nan 0.000 0.527 216 L N 1.491 122.691 121.223 -0.039 0.000 2.506 216 L HA 0.148 4.488 4.340 -0.000 0.000 0.281 216 L C 1.842 178.710 176.870 -0.004 0.000 1.228 216 L CA 0.088 54.830 54.840 -0.163 0.000 0.850 216 L CB 0.638 42.460 42.059 -0.395 0.000 1.110 216 L HN 0.447 nan 8.230 nan 0.000 0.496 217 C N 0.621 119.980 119.300 0.098 0.000 2.576 217 C HA 0.125 4.585 4.460 -0.000 0.000 0.267 217 C C 1.006 176.045 174.990 0.082 0.000 1.364 217 C CA -0.160 58.928 59.018 0.118 0.000 1.723 217 C CB -1.623 26.218 27.740 0.169 0.000 1.778 217 C HN 0.886 nan 8.230 nan 0.000 0.572 218 T N -1.083 113.497 114.554 0.042 0.000 2.731 218 T HA 0.352 4.702 4.350 -0.000 0.000 0.300 218 T C -0.900 173.795 174.700 -0.010 0.000 1.283 218 T CA -0.692 61.430 62.100 0.037 0.000 1.005 218 T CB 1.627 70.535 68.868 0.066 0.000 1.420 218 T HN 0.176 nan 8.240 nan 0.000 0.503 219 R N 0.773 121.273 120.500 -0.000 0.000 2.474 219 R HA 0.474 4.814 4.340 -0.000 0.000 0.295 219 R C -0.405 175.866 176.300 -0.048 0.000 0.980 219 R CA -0.736 55.344 56.100 -0.033 0.000 0.934 219 R CB 0.516 30.807 30.300 -0.015 0.000 1.101 219 R HN 0.567 nan 8.270 nan 0.000 0.469 220 L N 4.319 125.450 121.223 -0.154 0.000 2.388 220 L HA 0.018 4.358 4.340 -0.000 0.000 0.252 220 L C 1.327 178.200 176.870 0.005 0.000 1.357 220 L CA -0.127 54.561 54.840 -0.253 0.000 1.214 220 L CB 0.089 41.625 42.059 -0.872 0.000 1.392 220 L HN 0.771 nan 8.230 nan 0.000 0.432 221 S N 1.383 117.156 115.700 0.122 0.000 2.351 221 S HA -0.097 4.373 4.470 -0.000 0.000 0.220 221 S C 0.815 175.552 174.600 0.228 0.000 1.035 221 S CA 1.348 59.633 58.200 0.142 0.000 1.031 221 S CB 0.003 63.267 63.200 0.107 0.000 0.928 221 S HN 0.585 nan 8.310 nan 0.000 0.433 222 R N 0.462 121.143 120.500 0.301 0.000 2.725 222 R HA 0.438 4.778 4.340 -0.000 0.000 0.277 222 R C -3.094 173.249 176.300 0.073 0.000 0.987 222 R CA -2.010 54.211 56.100 0.201 0.000 0.901 222 R CB 1.731 32.087 30.300 0.093 0.000 1.207 222 R HN 0.136 nan 8.270 nan 0.000 0.463 223 P HA 0.047 nan 4.420 nan 0.000 0.274 223 P C -0.215 177.003 177.300 -0.137 0.000 1.237 223 P CA -0.514 62.359 63.100 -0.379 0.000 0.793 223 P CB 0.742 32.365 31.700 -0.129 0.000 0.977 224 C N 2.346 121.583 119.300 -0.106 0.000 2.590 224 C HA 0.014 4.474 4.460 -0.000 0.000 0.411 224 C C 0.757 175.757 174.990 0.016 0.000 1.420 224 C CA 0.302 59.268 59.018 -0.087 0.000 1.643 224 C CB -1.683 25.864 27.740 -0.322 0.000 2.528 224 C HN 0.479 nan 8.230 nan 0.000 0.606 225 Q N 4.545 124.327 119.800 -0.030 0.000 2.340 225 Q HA 0.341 4.681 4.340 -0.000 0.000 0.259 225 Q C 0.334 176.316 176.000 -0.030 0.000 0.964 225 Q CA -0.173 55.629 55.803 -0.002 0.000 0.900 225 Q CB 1.331 30.063 28.738 -0.009 0.000 1.228 225 Q HN 0.915 nan 8.270 nan 0.000 0.449 226 T N 0.000 114.556 114.554 0.003 0.000 3.816 226 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 226 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 226 T CB 0.000 68.888 68.868 0.033 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658