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 1ygz_1_E DATA FIRST_RESID 2 DATA SEQUENCE NLEKLEVSHD ADSLCVVIEI SKHSNIKYEL DKESGALXVD RVLYGAQNYP DATA SEQUENCE ANYGFVPNTL GSDGDPVDAL VLSDVAFQAG SVVKARLVGV LNXEDESGXD DATA SEQUENCE EKLIALPIDK IDPTHSYVKD IDDLSKHTLD KIKHFFETYK DLEPNKWVKV DATA SEQUENCE KGFENKESAI KVLEKAIKAY Q 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.529 175.510 0.032 0.000 1.280 2 N CA 0.000 53.067 53.050 0.028 0.000 0.885 2 N CB 0.000 38.499 38.487 0.019 0.000 1.341 3 L N 0.789 122.044 121.223 0.053 0.000 2.089 3 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 3 L C 2.167 179.066 176.870 0.049 0.000 1.079 3 L CA 1.682 56.559 54.840 0.062 0.000 0.758 3 L CB -0.180 41.949 42.059 0.118 0.000 0.891 3 L HN 0.587 nan 8.230 nan 0.000 0.433 4 E N 0.176 120.408 120.200 0.053 0.000 2.097 4 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 4 E C 1.209 177.827 176.600 0.029 0.000 1.000 4 E CA 1.315 57.745 56.400 0.049 0.000 0.804 4 E CB -0.025 29.703 29.700 0.047 0.000 0.740 4 E HN 0.466 nan 8.360 nan 0.000 0.454 5 K N 0.606 121.017 120.400 0.018 0.000 2.811 5 K HA 0.151 4.471 4.320 -0.000 0.000 0.217 5 K C -0.580 176.015 176.600 -0.008 0.000 1.115 5 K CA -0.265 56.026 56.287 0.005 0.000 1.179 5 K CB 0.322 32.824 32.500 0.004 0.000 0.994 5 K HN -0.057 nan 8.250 nan 0.000 0.464 6 L N 1.383 122.598 121.223 -0.014 0.000 2.298 6 L HA 0.178 4.518 4.340 -0.000 0.000 0.284 6 L C -0.119 176.717 176.870 -0.056 0.000 1.013 6 L CA -0.434 54.385 54.840 -0.035 0.000 0.824 6 L CB 1.261 43.299 42.059 -0.036 0.000 1.221 6 L HN 0.118 nan 8.230 nan 0.000 0.418 7 E N 4.261 124.423 120.200 -0.064 0.000 2.614 7 E HA -0.022 4.328 4.350 -0.000 0.000 0.245 7 E C -1.198 175.325 176.600 -0.130 0.000 1.039 7 E CA 0.116 56.465 56.400 -0.085 0.000 0.948 7 E CB 0.718 30.373 29.700 -0.076 0.000 0.937 7 E HN 0.533 nan 8.360 nan 0.000 0.498 8 V N 4.270 124.077 119.914 -0.178 0.000 2.481 8 V HA 0.230 4.350 4.120 -0.000 0.000 0.286 8 V C -0.344 175.505 176.094 -0.408 0.000 1.042 8 V CA -0.242 61.880 62.300 -0.295 0.000 0.928 8 V CB 1.855 33.469 31.823 -0.350 0.000 0.986 8 V HN 0.658 nan 8.190 nan 0.000 0.462 9 S N 4.851 120.319 115.700 -0.387 0.000 2.449 9 S HA 0.513 4.983 4.470 -0.000 0.000 0.310 9 S C -0.072 174.346 174.600 -0.303 0.000 1.096 9 S CA -0.600 57.420 58.200 -0.301 0.000 1.095 9 S CB 0.386 63.489 63.200 -0.162 0.000 1.007 9 S HN 0.879 nan 8.310 nan 0.000 0.474 10 H N 2.288 121.324 119.070 -0.057 0.000 2.528 10 H HA 0.241 4.797 4.556 0.000 0.000 0.282 10 H C -0.344 174.958 175.328 -0.043 0.000 1.097 10 H CA -0.388 55.628 56.048 -0.054 0.000 1.121 10 H CB -0.076 29.655 29.762 -0.052 0.000 1.590 10 H HN 0.592 nan 8.280 nan 0.000 0.553 11 D N 0.346 120.772 120.400 0.044 0.000 2.348 11 D HA 0.170 4.810 4.640 -0.000 0.000 0.253 11 D C 1.423 177.727 176.300 0.007 0.000 1.161 11 D CA 0.129 54.139 54.000 0.017 0.000 0.876 11 D CB 1.215 42.010 40.800 -0.009 0.000 1.160 11 D HN 0.153 nan 8.370 nan 0.000 0.459 12 A N 4.215 127.038 122.820 0.005 0.000 1.997 12 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 12 A C 1.419 178.992 177.584 -0.017 0.000 1.172 12 A CA 1.557 53.590 52.037 -0.006 0.000 0.645 12 A CB -0.183 18.812 19.000 -0.007 0.000 0.813 12 A HN 0.703 nan 8.150 nan 0.000 0.454 13 D N -1.321 119.067 120.400 -0.019 0.000 2.368 13 D HA 0.204 4.844 4.640 -0.000 0.000 0.218 13 D C -0.050 176.228 176.300 -0.036 0.000 1.112 13 D CA 0.552 54.536 54.000 -0.027 0.000 0.834 13 D CB 0.415 41.201 40.800 -0.023 0.000 0.953 13 D HN 0.220 nan 8.370 nan 0.000 0.505 14 S N 1.033 116.711 115.700 -0.038 0.000 2.708 14 S HA 0.183 4.653 4.470 -0.000 0.000 0.141 14 S C -1.290 173.276 174.600 -0.056 0.000 1.349 14 S CA -0.615 57.554 58.200 -0.052 0.000 1.206 14 S CB -0.207 62.963 63.200 -0.050 0.000 1.603 14 S HN 0.014 nan 8.310 nan 0.000 0.415 15 L N 3.112 124.300 121.223 -0.058 0.000 2.275 15 L HA 0.617 4.957 4.340 -0.000 0.000 0.288 15 L C -0.223 176.593 176.870 -0.091 0.000 1.046 15 L CA -0.429 54.381 54.840 -0.050 0.000 0.805 15 L CB 0.780 42.819 42.059 -0.033 0.000 1.193 15 L HN 0.619 nan 8.230 nan 0.000 0.426 16 C N 5.769 125.005 119.300 -0.106 0.000 2.442 16 C HA 0.560 5.020 4.460 -0.000 0.000 0.362 16 C C -0.029 174.867 174.990 -0.155 0.000 1.242 16 C CA -0.484 58.446 59.018 -0.147 0.000 1.741 16 C CB -0.787 26.847 27.740 -0.176 0.000 2.378 16 C HN 0.568 nan 8.230 nan 0.000 0.549 17 V N 7.415 127.212 119.914 -0.195 0.000 2.444 17 V HA 0.331 4.451 4.120 -0.000 0.000 0.294 17 V C -0.042 175.861 176.094 -0.320 0.000 1.022 17 V CA -0.564 61.588 62.300 -0.246 0.000 0.850 17 V CB 1.575 33.278 31.823 -0.199 0.000 0.992 17 V HN 0.584 nan 8.190 nan 0.000 0.426 18 V N 6.096 125.707 119.914 -0.505 0.000 2.461 18 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 18 V C 0.274 176.133 176.094 -0.393 0.000 1.047 18 V CA -0.314 61.677 62.300 -0.515 0.000 0.955 18 V CB 1.204 32.533 31.823 -0.824 0.000 0.988 18 V HN 0.553 nan 8.190 nan 0.000 0.471 19 I N 4.784 125.237 120.570 -0.195 0.000 2.519 19 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 19 I C 1.085 177.205 176.117 0.006 0.000 1.047 19 I CA 0.265 61.528 61.300 -0.063 0.000 1.381 19 I CB 1.099 39.096 38.000 -0.005 0.000 1.417 19 I HN 0.758 nan 8.210 nan 0.000 0.540 20 E N 4.533 124.791 120.200 0.097 0.000 2.500 20 E HA 0.343 4.693 4.350 -0.000 0.000 0.217 20 E C -0.328 176.336 176.600 0.106 0.000 0.848 20 E CA 0.242 56.727 56.400 0.141 0.000 1.217 20 E CB 1.388 31.240 29.700 0.254 0.000 1.217 20 E HN 0.444 nan 8.360 nan 0.000 0.573 21 I N 2.149 122.745 120.570 0.045 0.000 2.497 21 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 21 I C -0.325 175.769 176.117 -0.037 0.000 1.060 21 I CA -0.824 60.433 61.300 -0.071 0.000 1.071 21 I CB 2.013 39.717 38.000 -0.493 0.000 1.216 21 I HN -0.080 nan 8.210 nan 0.000 0.442 22 S N 4.895 120.595 115.700 0.001 0.000 2.565 22 S HA 0.277 4.747 4.470 -0.000 0.000 0.274 22 S C -0.026 174.567 174.600 -0.012 0.000 1.309 22 S CA -0.750 57.452 58.200 0.003 0.000 1.043 22 S CB 1.308 64.504 63.200 -0.006 0.000 0.939 22 S HN 0.649 nan 8.310 nan 0.000 0.504 23 K N 1.938 122.294 120.400 -0.074 0.000 2.477 23 K HA -0.157 4.163 4.320 -0.000 0.000 0.275 23 K C 0.049 176.535 176.600 -0.190 0.000 1.054 23 K CA 1.149 57.321 56.287 -0.192 0.000 1.135 23 K CB -0.527 31.747 32.500 -0.376 0.000 0.854 23 K HN 1.011 nan 8.250 nan 0.000 0.484 24 H N -0.394 118.718 119.070 0.070 0.000 4.035 24 H HA -0.179 4.377 4.556 -0.000 0.000 0.138 24 H C -0.208 175.188 175.328 0.114 0.000 0.736 24 H CA 0.638 56.727 56.048 0.068 0.000 1.252 24 H CB -1.155 28.629 29.762 0.036 0.000 0.742 24 H HN 0.593 nan 8.280 nan 0.000 0.535 25 S N 1.497 117.345 115.700 0.245 0.000 2.531 25 S HA 0.073 4.542 4.470 -0.000 0.000 0.279 25 S C 1.287 176.080 174.600 0.321 0.000 1.305 25 S CA 0.005 58.344 58.200 0.231 0.000 1.058 25 S CB 0.593 63.906 63.200 0.188 0.000 0.899 25 S HN 0.514 nan 8.310 nan 0.000 0.493 26 N N 5.038 123.893 118.700 0.258 0.000 2.280 26 N HA 0.063 4.803 4.740 -0.000 0.000 0.192 26 N C -0.111 175.534 175.510 0.225 0.000 1.109 26 N CA -0.041 53.173 53.050 0.274 0.000 0.855 26 N CB -0.054 38.542 38.487 0.182 0.000 0.974 26 N HN 0.591 nan 8.380 nan 0.000 0.482 27 I N 1.465 122.131 120.570 0.160 0.000 2.315 27 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 27 I C 0.293 176.374 176.117 -0.059 0.000 1.006 27 I CA -0.661 60.632 61.300 -0.013 0.000 1.265 27 I CB 1.222 39.133 38.000 -0.148 0.000 1.387 27 I HN -0.043 nan 8.210 nan 0.000 0.475 28 K N 7.687 128.036 120.400 -0.085 0.000 2.250 28 K HA 0.280 4.600 4.320 -0.000 0.000 0.280 28 K C -1.080 175.423 176.600 -0.162 0.000 1.098 28 K CA -0.349 55.891 56.287 -0.077 0.000 0.916 28 K CB 0.421 32.945 32.500 0.040 0.000 1.209 28 K HN 0.332 nan 8.250 nan 0.000 0.461 29 Y N 1.898 122.186 120.300 -0.020 0.000 2.289 29 Y HA 0.238 4.788 4.550 -0.000 0.000 0.332 29 Y C 0.159 176.078 175.900 0.031 0.000 1.324 29 Y CA -0.244 57.865 58.100 0.015 0.000 1.478 29 Y CB 0.954 39.426 38.460 0.021 0.000 1.378 29 Y HN 0.554 nan 8.280 nan 0.000 0.558 30 E N 1.480 121.816 120.200 0.226 0.000 2.454 30 E HA 0.142 4.492 4.350 -0.000 0.000 0.315 30 E C -1.755 174.942 176.600 0.160 0.000 0.907 30 E CA -0.523 55.978 56.400 0.167 0.000 0.797 30 E CB 0.930 30.687 29.700 0.094 0.000 1.396 30 E HN 0.515 nan 8.360 nan 0.000 0.389 31 L N 3.679 125.022 121.223 0.200 0.000 2.525 31 L HA 0.188 4.528 4.340 -0.000 0.000 0.278 31 L C -0.450 176.488 176.870 0.114 0.000 1.218 31 L CA 1.069 56.015 54.840 0.177 0.000 0.878 31 L CB 0.652 42.868 42.059 0.263 0.000 1.127 31 L HN 0.687 nan 8.230 nan 0.000 0.492 32 D N 4.271 124.724 120.400 0.088 0.000 2.280 32 D HA 0.180 4.820 4.640 -0.000 0.000 0.236 32 D C 0.895 177.230 176.300 0.058 0.000 1.082 32 D CA -0.513 53.520 54.000 0.055 0.000 0.834 32 D CB 1.137 41.965 40.800 0.047 0.000 1.100 32 D HN 0.403 nan 8.370 nan 0.000 0.486 33 K N 3.208 123.635 120.400 0.043 0.000 2.052 33 K HA -0.221 4.099 4.320 -0.000 0.000 0.215 33 K C 1.326 177.957 176.600 0.051 0.000 1.053 33 K CA 1.573 57.893 56.287 0.054 0.000 0.934 33 K CB -0.319 32.203 32.500 0.036 0.000 0.717 33 K HN 0.482 nan 8.250 nan 0.000 0.450 34 E N 0.806 121.028 120.200 0.038 0.000 2.006 34 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 34 E C 2.192 178.813 176.600 0.035 0.000 0.993 34 E CA 1.761 58.181 56.400 0.033 0.000 0.808 34 E CB -0.569 29.146 29.700 0.025 0.000 0.764 34 E HN 0.404 nan 8.360 nan 0.000 0.449 35 S N -0.863 114.858 115.700 0.035 0.000 2.356 35 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 35 S C 1.804 176.428 174.600 0.040 0.000 1.032 35 S CA 1.557 59.778 58.200 0.035 0.000 1.005 35 S CB -0.530 62.692 63.200 0.036 0.000 0.867 35 S HN 0.506 nan 8.310 nan 0.000 0.449 36 G N 0.693 109.523 108.800 0.050 0.000 2.132 36 G HA2 0.042 4.002 3.960 -0.000 0.000 0.234 36 G HA3 0.042 4.002 3.960 -0.000 0.000 0.234 36 G C 0.083 175.016 174.900 0.055 0.000 0.989 36 G CA 0.136 45.270 45.100 0.057 0.000 0.676 36 G HN 1.364 nan 8.290 nan 0.000 0.522 37 A N -0.392 122.463 122.820 0.057 0.000 2.312 37 A HA 0.870 5.190 4.320 -0.000 0.000 0.328 37 A C 0.433 178.066 177.584 0.081 0.000 1.158 37 A CA -0.495 51.577 52.037 0.059 0.000 0.821 37 A CB 1.095 20.127 19.000 0.053 0.000 1.170 37 A HN 0.746 nan 8.150 nan 0.000 0.490 41 D N 2.807 123.154 120.400 -0.088 0.000 2.216 41 D HA 0.191 4.831 4.640 -0.000 0.000 0.208 41 D C 0.801 177.084 176.300 -0.028 0.000 0.960 41 D CA 1.139 55.119 54.000 -0.033 0.000 0.861 41 D CB 0.469 41.264 40.800 -0.008 0.000 0.985 41 D HN 0.610 nan 8.370 nan 0.000 0.493 42 R N -1.026 119.446 120.500 -0.047 0.000 3.197 42 R HA 0.235 4.575 4.340 -0.000 0.000 0.261 42 R C -2.197 174.118 176.300 0.025 0.000 1.015 42 R CA -0.594 55.514 56.100 0.014 0.000 0.949 42 R CB 0.457 30.783 30.300 0.045 0.000 1.256 42 R HN -0.144 nan 8.270 nan 0.000 0.514 43 V N 4.633 124.592 119.914 0.075 0.000 2.481 43 V HA 0.362 4.482 4.120 -0.000 0.000 0.286 43 V C 0.597 176.808 176.094 0.195 0.000 1.042 43 V CA -0.834 61.518 62.300 0.086 0.000 0.928 43 V CB 1.577 33.420 31.823 0.032 0.000 0.986 43 V HN 0.598 nan 8.190 nan 0.000 0.462 44 L N 5.056 126.384 121.223 0.176 0.000 2.615 44 L HA -0.007 4.333 4.340 -0.000 0.000 0.271 44 L C 0.986 177.996 176.870 0.234 0.000 1.183 44 L CA 0.077 55.026 54.840 0.181 0.000 0.933 44 L CB -0.295 41.852 42.059 0.148 0.000 1.199 44 L HN 0.708 nan 8.230 nan 0.000 0.487 45 Y N 2.616 122.892 120.300 -0.039 0.000 2.333 45 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 45 Y C 1.743 177.625 175.900 -0.029 0.000 1.144 45 Y CA 0.477 58.553 58.100 -0.040 0.000 1.228 45 Y CB -0.484 37.938 38.460 -0.062 0.000 0.985 45 Y HN 0.617 nan 8.280 nan 0.000 0.542 46 G N -1.409 107.472 108.800 0.135 0.000 2.531 46 G HA2 0.486 4.446 3.960 -0.000 0.000 0.313 46 G HA3 0.486 4.446 3.960 -0.000 0.000 0.313 46 G C -0.475 174.467 174.900 0.071 0.000 1.238 46 G CA -0.288 44.857 45.100 0.074 0.000 0.994 46 G HN 0.218 nan 8.290 nan 0.000 0.493 47 A N 0.009 122.866 122.820 0.061 0.000 3.118 47 A HA 0.503 4.823 4.320 -0.000 0.000 0.256 47 A C 0.562 178.196 177.584 0.083 0.000 1.667 47 A CA -0.034 52.041 52.037 0.064 0.000 1.338 47 A CB -0.569 18.462 19.000 0.050 0.000 1.127 47 A HN 0.572 nan 8.150 nan 0.000 0.634 48 Q N 0.544 120.407 119.800 0.105 0.000 2.892 48 Q HA 0.589 4.929 4.340 -0.000 0.000 0.307 48 Q C -1.046 175.064 176.000 0.184 0.000 1.039 48 Q CA -1.165 54.732 55.803 0.156 0.000 0.792 48 Q CB 1.902 30.745 28.738 0.174 0.000 1.504 48 Q HN 0.748 nan 8.270 nan 0.000 0.487 49 N N -0.550 118.290 118.700 0.234 0.000 2.647 49 N HA 0.109 4.849 4.740 -0.000 0.000 0.259 49 N C -1.658 173.841 175.510 -0.019 0.000 1.098 49 N CA -0.541 52.624 53.050 0.191 0.000 0.984 49 N CB 0.307 38.898 38.487 0.174 0.000 1.683 49 N HN 0.431 nan 8.380 nan 0.000 0.501 50 Y N 1.072 121.295 120.300 -0.127 0.000 2.904 50 Y HA 0.032 4.582 4.550 -0.000 0.000 0.336 50 Y C -1.070 174.580 175.900 -0.416 0.000 1.263 50 Y CA -0.029 57.757 58.100 -0.524 0.000 1.547 50 Y CB 0.234 38.574 38.460 -0.201 0.000 1.272 50 Y HN 0.495 nan 8.280 nan 0.000 0.596 51 P HA 0.146 nan 4.420 nan 0.000 0.245 51 P C -0.627 176.620 177.300 -0.088 0.000 1.206 51 P CA 1.009 63.982 63.100 -0.212 0.000 0.781 51 P CB 0.617 32.170 31.700 -0.244 0.000 0.994 52 A N -1.383 121.415 122.820 -0.035 0.000 2.567 52 A HA 0.335 4.655 4.320 -0.000 0.000 0.291 52 A C -1.171 176.459 177.584 0.077 0.000 1.048 52 A CA -0.797 51.240 52.037 -0.001 0.000 0.661 52 A CB 0.215 19.240 19.000 0.042 0.000 1.288 52 A HN -0.224 nan 8.150 nan 0.000 0.424 53 N N 0.305 119.046 118.700 0.069 0.000 2.353 53 N HA 0.187 4.927 4.740 -0.000 0.000 0.248 53 N C -1.016 174.596 175.510 0.170 0.000 1.240 53 N CA 1.092 54.211 53.050 0.116 0.000 0.862 53 N CB 0.361 38.970 38.487 0.203 0.000 1.086 53 N HN 0.639 nan 8.380 nan 0.000 0.453 54 Y N -0.264 120.038 120.300 0.003 0.000 2.425 54 Y HA 0.574 5.124 4.550 -0.000 0.000 0.344 54 Y C 0.225 176.137 175.900 0.020 0.000 0.969 54 Y CA -0.495 57.628 58.100 0.040 0.000 1.052 54 Y CB 1.356 39.827 38.460 0.019 0.000 1.215 54 Y HN 0.576 nan 8.280 nan 0.000 0.451 55 G N 3.417 112.276 108.800 0.099 0.000 2.793 55 G HA2 0.526 4.486 3.960 -0.000 0.000 0.248 55 G HA3 0.526 4.486 3.960 -0.000 0.000 0.248 55 G C -1.865 173.097 174.900 0.103 0.000 1.198 55 G CA -0.395 44.782 45.100 0.129 0.000 0.865 55 G HN 0.837 nan 8.290 nan 0.000 0.534 56 F N -1.380 118.571 119.950 0.002 0.000 2.686 56 F HA 0.758 5.285 4.527 -0.000 0.000 0.311 56 F C -1.249 174.539 175.800 -0.020 0.000 1.128 56 F CA -1.544 56.449 58.000 -0.012 0.000 0.946 56 F CB 1.383 40.416 39.000 0.055 0.000 1.336 56 F HN 0.408 nan 8.300 nan 0.000 0.457 57 V N 3.077 123.135 119.914 0.241 0.000 2.383 57 V HA 0.410 4.530 4.120 -0.000 0.000 0.275 57 V C -2.146 174.120 176.094 0.286 0.000 1.036 57 V CA -1.862 60.509 62.300 0.118 0.000 0.889 57 V CB 0.920 32.789 31.823 0.078 0.000 0.985 57 V HN 0.621 nan 8.190 nan 0.000 0.459 58 P HA 0.039 nan 4.420 nan 0.000 0.267 58 P C 0.264 177.604 177.300 0.066 0.000 1.201 58 P CA 0.169 63.395 63.100 0.208 0.000 0.775 58 P CB 0.044 31.772 31.700 0.048 0.000 0.854 59 N N -2.146 116.471 118.700 -0.139 0.000 2.707 59 N HA -0.192 4.548 4.740 -0.000 0.000 0.253 59 N C -0.419 174.483 175.510 -1.014 0.000 0.998 59 N CA 0.746 53.261 53.050 -0.892 0.000 0.751 59 N CB -1.076 37.016 38.487 -0.659 0.000 0.920 59 N HN 0.472 nan 8.380 nan 0.000 0.539 60 T N -0.113 114.232 114.554 -0.349 0.000 2.909 60 T HA 0.657 5.007 4.350 -0.000 0.000 0.299 60 T C -1.793 172.997 174.700 0.149 0.000 1.073 60 T CA -0.781 61.264 62.100 -0.091 0.000 0.999 60 T CB 1.549 70.368 68.868 -0.083 0.000 1.098 60 T HN 0.156 nan 8.240 nan 0.000 0.477 61 L N 3.748 125.070 121.223 0.165 0.000 2.406 61 L HA 0.890 5.230 4.340 -0.000 0.000 0.272 61 L C -0.047 176.856 176.870 0.055 0.000 0.980 61 L CA 0.070 54.984 54.840 0.124 0.000 0.831 61 L CB 1.391 43.529 42.059 0.132 0.000 1.253 61 L HN 0.861 nan 8.230 nan 0.000 0.406 62 G N 1.460 110.280 108.800 0.033 0.000 2.735 62 G HA2 0.466 4.426 3.960 -0.000 0.000 0.301 62 G HA3 0.466 4.426 3.960 -0.000 0.000 0.301 62 G C -0.703 174.203 174.900 0.009 0.000 1.279 62 G CA -0.277 44.832 45.100 0.016 0.000 1.019 62 G HN 0.761 nan 8.290 nan 0.000 0.497 63 S N 0.306 116.008 115.700 0.003 0.000 3.716 63 S HA 0.255 4.725 4.470 -0.000 0.000 0.254 63 S C 0.050 174.648 174.600 -0.003 0.000 1.209 63 S CA 0.390 58.590 58.200 -0.000 0.000 1.026 63 S CB -0.209 62.990 63.200 -0.002 0.000 1.625 63 S HN 0.804 nan 8.310 nan 0.000 0.500 64 D N -0.243 120.155 120.400 -0.003 0.000 3.360 64 D HA -0.004 4.636 4.640 -0.000 0.000 0.383 64 D C 0.961 177.256 176.300 -0.008 0.000 1.046 64 D CA 0.147 54.143 54.000 -0.006 0.000 0.932 64 D CB -1.074 39.727 40.800 0.002 0.000 1.778 64 D HN 0.891 nan 8.370 nan 0.000 0.293 65 G N 0.706 109.502 108.800 -0.007 0.000 2.228 65 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.270 65 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.270 65 G C -0.202 174.687 174.900 -0.017 0.000 0.976 65 G CA 1.184 46.277 45.100 -0.012 0.000 0.636 65 G HN 0.543 nan 8.290 nan 0.000 0.542 66 D N 0.367 120.756 120.400 -0.018 0.000 2.350 66 D HA 0.510 5.150 4.640 -0.000 0.000 0.238 66 D C -2.621 173.665 176.300 -0.024 0.000 0.989 66 D CA -1.558 52.414 54.000 -0.047 0.000 0.921 66 D CB 1.635 42.401 40.800 -0.058 0.000 1.297 66 D HN -0.014 nan 8.370 nan 0.000 0.490 67 P HA -0.052 nan 4.420 nan 0.000 0.270 67 P C -0.123 177.213 177.300 0.060 0.000 1.227 67 P CA -0.420 62.695 63.100 0.025 0.000 0.788 67 P CB 0.537 32.264 31.700 0.044 0.000 0.926 68 V N 2.824 122.780 119.914 0.069 0.000 2.458 68 V HA -0.011 4.109 4.120 -0.000 0.000 0.287 68 V C 0.052 176.189 176.094 0.071 0.000 1.009 68 V CA 0.219 62.548 62.300 0.048 0.000 1.091 68 V CB -0.819 31.011 31.823 0.011 0.000 0.960 68 V HN 0.419 nan 8.190 nan 0.000 0.476 69 D N 5.395 125.826 120.400 0.051 0.000 2.378 69 D HA 0.504 5.144 4.640 -0.000 0.000 0.238 69 D C 0.045 176.234 176.300 -0.185 0.000 1.180 69 D CA 0.924 54.912 54.000 -0.020 0.000 0.895 69 D CB 1.598 42.407 40.800 0.015 0.000 1.192 69 D HN 0.960 nan 8.370 nan 0.000 0.438 70 A N 1.112 123.708 122.820 -0.374 0.000 2.594 70 A HA 0.619 4.939 4.320 -0.000 0.000 0.295 70 A C -1.277 176.097 177.584 -0.349 0.000 1.071 70 A CA -0.694 51.165 52.037 -0.297 0.000 0.685 70 A CB 1.269 20.175 19.000 -0.155 0.000 1.285 70 A HN 0.435 nan 8.150 nan 0.000 0.405 71 L N 0.980 122.094 121.223 -0.182 0.000 2.346 71 L HA 0.660 5.000 4.340 -0.000 0.000 0.274 71 L C -0.887 175.967 176.870 -0.026 0.000 1.007 71 L CA -1.040 53.763 54.840 -0.063 0.000 0.818 71 L CB 2.107 44.179 42.059 0.021 0.000 1.284 71 L HN 0.422 nan 8.230 nan 0.000 0.424 72 V N 3.986 123.911 119.914 0.020 0.000 2.260 72 V HA 0.200 4.320 4.120 -0.000 0.000 0.263 72 V C -0.073 176.072 176.094 0.086 0.000 1.036 72 V CA -0.581 61.739 62.300 0.033 0.000 0.874 72 V CB 0.857 32.694 31.823 0.024 0.000 1.116 72 V HN 0.443 nan 8.190 nan 0.000 0.454 73 L N 3.832 125.084 121.223 0.048 0.000 2.559 73 L HA 0.400 4.740 4.340 -0.000 0.000 0.274 73 L C 0.718 177.644 176.870 0.094 0.000 1.205 73 L CA 1.288 56.152 54.840 0.041 0.000 0.907 73 L CB 0.034 42.083 42.059 -0.017 0.000 1.153 73 L HN 0.864 nan 8.230 nan 0.000 0.490 74 S N 0.224 115.982 115.700 0.097 0.000 2.636 74 S HA 0.455 4.925 4.470 -0.000 0.000 0.268 74 S C -0.010 174.631 174.600 0.069 0.000 1.159 74 S CA -0.784 57.503 58.200 0.146 0.000 0.815 74 S CB 1.053 64.362 63.200 0.182 0.000 1.130 74 S HN 0.451 nan 8.310 nan 0.000 0.471 75 D N 0.286 120.728 120.400 0.071 0.000 2.323 75 D HA 0.188 4.828 4.640 -0.000 0.000 0.209 75 D C 1.019 177.271 176.300 -0.080 0.000 0.973 75 D CA 1.116 55.134 54.000 0.030 0.000 0.874 75 D CB 0.284 41.119 40.800 0.058 0.000 0.930 75 D HN 0.637 nan 8.370 nan 0.000 0.521 76 V N -2.447 117.346 119.914 -0.201 0.000 3.177 76 V HA 0.872 4.992 4.120 -0.000 0.000 0.319 76 V C -0.529 175.246 176.094 -0.531 0.000 1.125 76 V CA -1.369 60.725 62.300 -0.343 0.000 1.029 76 V CB 1.715 33.289 31.823 -0.415 0.000 1.119 76 V HN -0.095 nan 8.190 nan 0.000 0.452 77 A N 1.207 123.731 122.820 -0.493 0.000 2.304 77 A HA 0.811 5.131 4.320 -0.000 0.000 0.314 77 A C -0.843 176.461 177.584 -0.468 0.000 1.187 77 A CA -0.471 51.314 52.037 -0.421 0.000 0.810 77 A CB 0.222 19.102 19.000 -0.200 0.000 1.183 77 A HN 0.725 nan 8.150 nan 0.000 0.487 78 F N 1.426 121.349 119.950 -0.046 0.000 2.438 78 F HA 0.245 4.772 4.527 -0.000 0.000 0.356 78 F C 1.254 177.021 175.800 -0.057 0.000 1.099 78 F CA 0.028 57.998 58.000 -0.049 0.000 1.185 78 F CB 1.055 40.023 39.000 -0.053 0.000 1.115 78 F HN 0.648 nan 8.300 nan 0.000 0.526 79 Q N 2.919 122.774 119.800 0.091 0.000 2.339 79 Q HA 0.117 4.457 4.340 -0.000 0.000 0.308 79 Q C 0.021 176.011 176.000 -0.017 0.000 1.097 79 Q CA -0.524 55.283 55.803 0.008 0.000 1.007 79 Q CB 0.511 29.245 28.738 -0.006 0.000 1.051 79 Q HN 0.827 nan 8.270 nan 0.000 0.381 80 A N 3.710 126.480 122.820 -0.083 0.000 2.591 80 A HA 0.263 4.583 4.320 -0.000 0.000 0.244 80 A C 1.259 178.769 177.584 -0.123 0.000 1.031 80 A CA 0.947 52.906 52.037 -0.131 0.000 0.767 80 A CB -0.477 18.317 19.000 -0.342 0.000 0.942 80 A HN 1.234 nan 8.150 nan 0.000 0.514 81 G N 1.482 110.241 108.800 -0.068 0.000 2.259 81 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 81 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 81 G C 0.660 175.530 174.900 -0.049 0.000 1.001 81 G CA 0.601 45.670 45.100 -0.052 0.000 0.627 81 G HN 2.081 nan 8.290 nan 0.000 0.501 82 S N -0.285 115.389 115.700 -0.043 0.000 2.608 82 S HA 0.708 5.178 4.470 -0.000 0.000 0.261 82 S C 0.142 174.681 174.600 -0.101 0.000 1.314 82 S CA 0.062 58.233 58.200 -0.049 0.000 0.992 82 S CB 2.311 65.509 63.200 -0.002 0.000 0.935 82 S HN 1.129 nan 8.310 nan 0.000 0.564 83 V N 0.697 120.533 119.914 -0.130 0.000 2.769 83 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 83 V C -0.387 175.566 176.094 -0.234 0.000 1.061 83 V CA -0.711 61.481 62.300 -0.180 0.000 0.931 83 V CB 1.605 33.336 31.823 -0.152 0.000 1.010 83 V HN 0.853 nan 8.190 nan 0.000 0.433 84 V N 3.724 123.470 119.914 -0.280 0.000 2.932 84 V HA 0.531 4.651 4.120 -0.000 0.000 0.307 84 V C -0.830 175.109 176.094 -0.259 0.000 1.147 84 V CA -0.769 61.326 62.300 -0.341 0.000 0.951 84 V CB 2.382 33.845 31.823 -0.600 0.000 1.031 84 V HN 0.914 nan 8.190 nan 0.000 0.426 85 K N 4.207 124.476 120.400 -0.218 0.000 2.258 85 K HA 0.782 5.101 4.320 -0.000 0.000 0.284 85 K C -0.162 176.348 176.600 -0.150 0.000 1.051 85 K CA 0.131 56.321 56.287 -0.161 0.000 0.923 85 K CB 1.654 34.078 32.500 -0.127 0.000 1.046 85 K HN 0.890 nan 8.250 nan 0.000 0.474 86 A N 3.377 126.123 122.820 -0.124 0.000 2.414 86 A HA 0.741 5.061 4.320 -0.000 0.000 0.278 86 A C -1.071 176.471 177.584 -0.071 0.000 1.228 86 A CA -0.953 51.024 52.037 -0.099 0.000 0.857 86 A CB 1.140 20.079 19.000 -0.101 0.000 1.389 86 A HN 0.857 nan 8.150 nan 0.000 0.452 87 R N -0.023 120.442 120.500 -0.058 0.000 2.621 87 R HA 0.649 4.989 4.340 -0.000 0.000 0.284 87 R C -1.766 174.510 176.300 -0.041 0.000 0.998 87 R CA -0.670 55.403 56.100 -0.045 0.000 0.895 87 R CB 0.943 31.217 30.300 -0.043 0.000 1.195 87 R HN 0.476 nan 8.270 nan 0.000 0.450 88 L N 3.239 124.442 121.223 -0.033 0.000 2.418 88 L HA 0.105 4.445 4.340 -0.000 0.000 0.274 88 L C 0.788 177.642 176.870 -0.026 0.000 1.135 88 L CA -0.246 54.578 54.840 -0.028 0.000 0.870 88 L CB 1.528 43.574 42.059 -0.021 0.000 1.154 88 L HN 0.647 nan 8.230 nan 0.000 0.462 89 V N 2.934 122.832 119.914 -0.027 0.000 3.556 89 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 89 V C 0.686 176.771 176.094 -0.016 0.000 1.422 89 V CA 0.995 63.278 62.300 -0.029 0.000 1.038 89 V CB 0.471 32.266 31.823 -0.046 0.000 0.850 89 V HN 0.995 nan 8.190 nan 0.000 0.437 90 G N -0.619 108.181 108.800 -0.001 0.000 2.367 90 G HA2 0.419 4.379 3.960 -0.000 0.000 0.272 90 G HA3 0.419 4.379 3.960 -0.000 0.000 0.272 90 G C -1.530 173.394 174.900 0.040 0.000 1.271 90 G CA 0.309 45.425 45.100 0.027 0.000 0.893 90 G HN 0.939 nan 8.290 nan 0.000 0.485 91 V N -0.734 119.232 119.914 0.088 0.000 3.036 91 V HA 0.615 4.735 4.120 -0.000 0.000 0.280 91 V C -1.913 174.216 176.094 0.057 0.000 1.497 91 V CA -0.607 61.724 62.300 0.051 0.000 0.982 91 V CB 1.781 33.602 31.823 -0.004 0.000 1.171 91 V HN 1.668 nan 8.190 nan 0.000 0.444 92 L N 6.580 127.764 121.223 -0.066 0.000 2.264 92 L HA 0.580 4.920 4.340 -0.000 0.000 0.287 92 L C 0.149 176.837 176.870 -0.303 0.000 1.039 92 L CA 0.448 55.072 54.840 -0.359 0.000 0.829 92 L CB 0.751 42.467 42.059 -0.572 0.000 1.211 92 L HN 0.846 nan 8.230 nan 0.000 0.427 96 D N 0.218 120.383 120.400 -0.393 0.000 2.801 96 D HA 0.105 4.745 4.640 -0.000 0.000 0.277 96 D C 0.980 176.224 176.300 -1.759 0.000 1.125 96 D CA -0.151 53.191 54.000 -1.095 0.000 1.102 96 D CB 0.109 40.519 40.800 -0.649 0.000 1.400 96 D HN 0.620 nan 8.370 nan 0.000 0.601 97 E N -0.059 118.835 120.200 -2.177 0.000 2.187 97 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 97 E C 1.060 177.445 176.600 -0.359 0.000 1.004 97 E CA 1.857 57.514 56.400 -1.239 0.000 0.813 97 E CB -0.226 29.015 29.700 -0.765 0.000 0.736 97 E HN 0.251 nan 8.360 nan 0.000 0.468 98 S N -0.312 115.187 115.700 -0.336 0.000 2.421 98 S HA 0.316 4.786 4.470 -0.000 0.000 0.224 98 S C 0.600 175.150 174.600 -0.082 0.000 1.035 98 S CA 0.578 58.694 58.200 -0.140 0.000 0.953 98 S CB 0.668 63.797 63.200 -0.119 0.000 0.810 98 S HN 0.707 nan 8.310 nan 0.000 0.497 102 E N 1.613 121.790 120.200 -0.040 0.000 2.422 102 E HA 0.298 4.648 4.350 -0.000 0.000 0.260 102 E C -0.055 176.492 176.600 -0.089 0.000 1.108 102 E CA 0.049 56.406 56.400 -0.073 0.000 0.943 102 E CB 0.720 30.387 29.700 -0.056 0.000 0.961 102 E HN 0.068 nan 8.360 nan 0.000 0.443 103 K N 1.994 122.308 120.400 -0.144 0.000 2.656 103 K HA 0.270 4.590 4.320 -0.000 0.000 0.241 103 K C -0.794 175.721 176.600 -0.140 0.000 0.967 103 K CA -0.322 55.858 56.287 -0.179 0.000 0.946 103 K CB 0.918 33.226 32.500 -0.321 0.000 1.164 103 K HN 0.434 nan 8.250 nan 0.000 0.459 104 L N 3.477 124.636 121.223 -0.106 0.000 2.525 104 L HA 0.110 4.450 4.340 -0.000 0.000 0.278 104 L C 0.423 177.257 176.870 -0.060 0.000 1.218 104 L CA 0.085 54.885 54.840 -0.068 0.000 0.878 104 L CB 0.101 42.123 42.059 -0.061 0.000 1.127 104 L HN 0.276 nan 8.230 nan 0.000 0.492 105 I N 2.733 123.292 120.570 -0.017 0.000 2.377 105 I HA 0.670 4.840 4.170 -0.000 0.000 0.293 105 I C 0.325 176.428 176.117 -0.023 0.000 0.987 105 I CA -0.127 61.171 61.300 -0.002 0.000 1.185 105 I CB 1.138 39.166 38.000 0.047 0.000 1.341 105 I HN 0.718 nan 8.210 nan 0.000 0.455 106 A N 6.733 129.535 122.820 -0.030 0.000 2.599 106 A HA 0.878 5.198 4.320 -0.000 0.000 0.290 106 A C -1.730 175.837 177.584 -0.030 0.000 1.101 106 A CA -0.513 51.501 52.037 -0.038 0.000 0.674 106 A CB 1.945 20.915 19.000 -0.049 0.000 1.277 106 A HN 0.438 nan 8.150 nan 0.000 0.419 107 L N -0.215 120.987 121.223 -0.034 0.000 2.309 107 L HA 0.632 4.972 4.340 -0.000 0.000 0.261 107 L C -2.638 174.210 176.870 -0.036 0.000 1.021 107 L CA -1.880 52.952 54.840 -0.014 0.000 0.823 107 L CB 1.191 43.240 42.059 -0.017 0.000 1.366 107 L HN 0.400 nan 8.230 nan 0.000 0.423 108 P HA 0.253 nan 4.420 nan 0.000 0.274 108 P C -0.161 177.103 177.300 -0.060 0.000 1.237 108 P CA -0.566 62.487 63.100 -0.078 0.000 0.793 108 P CB 0.595 32.252 31.700 -0.071 0.000 0.977 109 I N 2.412 122.936 120.570 -0.077 0.000 2.775 109 I HA -0.121 4.049 4.170 -0.000 0.000 0.290 109 I C 1.626 177.716 176.117 -0.044 0.000 1.203 109 I CA 0.959 62.224 61.300 -0.059 0.000 1.433 109 I CB -0.255 37.706 38.000 -0.065 0.000 1.354 109 I HN 0.390 nan 8.210 nan 0.000 0.579 110 D N 4.901 125.278 120.400 -0.037 0.000 2.172 110 D HA -0.258 4.382 4.640 -0.000 0.000 0.196 110 D C 1.914 178.199 176.300 -0.024 0.000 0.999 110 D CA 1.475 55.457 54.000 -0.030 0.000 0.856 110 D CB -0.009 40.776 40.800 -0.025 0.000 0.934 110 D HN 0.606 nan 8.370 nan 0.000 0.453 111 K N 0.741 121.125 120.400 -0.027 0.000 2.113 111 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 111 K C 2.156 178.743 176.600 -0.022 0.000 1.047 111 K CA 1.025 57.297 56.287 -0.024 0.000 0.928 111 K CB -0.102 32.380 32.500 -0.030 0.000 0.716 111 K HN 0.156 nan 8.250 nan 0.000 0.446 112 I N -0.164 120.390 120.570 -0.027 0.000 2.339 112 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 112 I C 0.180 176.304 176.117 0.012 0.000 1.096 112 I CA 0.751 62.041 61.300 -0.015 0.000 1.408 112 I CB 0.118 38.092 38.000 -0.045 0.000 1.092 112 I HN 0.240 nan 8.210 nan 0.000 0.423 113 D N 0.302 120.705 120.400 0.005 0.000 2.354 113 D HA 0.125 4.765 4.640 -0.000 0.000 0.230 113 D C -2.184 174.098 176.300 -0.029 0.000 1.361 113 D CA -1.304 52.699 54.000 0.004 0.000 0.992 113 D CB 1.353 42.183 40.800 0.050 0.000 1.409 113 D HN -0.114 nan 8.370 nan 0.000 0.573 114 P HA -0.005 nan 4.420 nan 0.000 0.245 114 P C 0.986 178.246 177.300 -0.068 0.000 1.212 114 P CA 0.187 63.263 63.100 -0.040 0.000 0.774 114 P CB 0.311 32.001 31.700 -0.017 0.000 0.999 115 T N 0.042 114.511 114.554 -0.142 0.000 2.649 115 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 115 T C 1.024 175.541 174.700 -0.304 0.000 1.036 115 T CA 1.596 63.529 62.100 -0.279 0.000 1.157 115 T CB -0.740 67.818 68.868 -0.515 0.000 0.861 115 T HN 0.402 nan 8.240 nan 0.000 0.445 116 H N 0.433 119.451 119.070 -0.086 0.000 2.481 116 H HA 0.413 4.969 4.556 0.000 0.000 0.273 116 H C 1.841 176.775 175.328 -0.657 0.000 1.145 116 H CA 0.181 55.925 56.048 -0.507 0.000 0.964 116 H CB -0.170 29.341 29.762 -0.418 0.000 1.722 116 H HN 0.422 nan 8.280 nan 0.000 0.573 117 S N 0.781 116.347 115.700 -0.223 0.000 2.365 117 S HA -0.302 4.168 4.470 -0.000 0.000 0.225 117 S C 2.081 176.580 174.600 -0.168 0.000 1.039 117 S CA 1.667 59.789 58.200 -0.129 0.000 1.033 117 S CB -1.069 62.127 63.200 -0.007 0.000 0.887 117 S HN 0.652 nan 8.310 nan 0.000 0.447 118 Y N 2.097 122.425 120.300 0.047 0.000 2.283 118 Y HA 0.099 4.649 4.550 -0.000 0.000 0.285 118 Y C 0.960 176.876 175.900 0.028 0.000 1.176 118 Y CA 0.094 58.214 58.100 0.035 0.000 1.229 118 Y CB -1.396 37.086 38.460 0.038 0.000 0.975 118 Y HN 0.108 nan 8.280 nan 0.000 0.537 119 V N 3.957 123.619 119.914 -0.420 0.000 2.324 119 V HA -0.010 4.110 4.120 -0.000 0.000 0.244 119 V C 0.859 176.894 176.094 -0.098 0.000 1.144 119 V CA -0.057 62.133 62.300 -0.183 0.000 1.158 119 V CB 0.144 31.801 31.823 -0.277 0.000 1.254 119 V HN 0.336 nan 8.190 nan 0.000 0.492 120 K N 1.662 122.047 120.400 -0.025 0.000 2.305 120 K HA 0.191 4.511 4.320 -0.000 0.000 0.199 120 K C 0.503 177.091 176.600 -0.020 0.000 1.047 120 K CA 0.453 56.728 56.287 -0.019 0.000 0.976 120 K CB 0.286 32.789 32.500 0.005 0.000 0.765 120 K HN 0.640 nan 8.250 nan 0.000 0.474 121 D N -1.141 119.248 120.400 -0.018 0.000 2.623 121 D HA 0.075 4.715 4.640 -0.000 0.000 0.241 121 D C 0.698 176.982 176.300 -0.028 0.000 1.241 121 D CA -0.577 53.412 54.000 -0.018 0.000 0.788 121 D CB 1.525 42.322 40.800 -0.005 0.000 1.413 121 D HN -0.230 nan 8.370 nan 0.000 0.429 122 I N 1.936 122.487 120.570 -0.032 0.000 2.244 122 I HA -0.339 3.831 4.170 -0.000 0.000 0.252 122 I C 1.867 177.940 176.117 -0.074 0.000 1.062 122 I CA 2.217 63.481 61.300 -0.060 0.000 1.342 122 I CB -0.153 37.831 38.000 -0.027 0.000 1.031 122 I HN 0.517 nan 8.210 nan 0.000 0.433 123 D N -1.006 119.373 120.400 -0.036 0.000 2.310 123 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 123 D C 1.039 177.328 176.300 -0.019 0.000 0.965 123 D CA 1.030 55.014 54.000 -0.027 0.000 0.879 123 D CB -0.691 40.106 40.800 -0.004 0.000 0.921 123 D HN 0.412 nan 8.370 nan 0.000 0.510 124 D N 0.476 120.870 120.400 -0.011 0.000 2.324 124 D HA 0.118 4.758 4.640 -0.000 0.000 0.235 124 D C 0.419 176.729 176.300 0.017 0.000 1.095 124 D CA 0.048 54.066 54.000 0.029 0.000 0.871 124 D CB 0.478 41.312 40.800 0.056 0.000 0.906 124 D HN 0.343 nan 8.370 nan 0.000 0.522 125 L N 1.087 122.282 121.223 -0.048 0.000 2.309 125 L HA 0.173 4.513 4.340 -0.000 0.000 0.282 125 L C 0.931 177.766 176.870 -0.059 0.000 1.036 125 L CA -0.765 54.028 54.840 -0.079 0.000 0.806 125 L CB 1.600 43.560 42.059 -0.165 0.000 1.220 125 L HN -0.104 nan 8.230 nan 0.000 0.429 126 S N 1.893 117.575 115.700 -0.030 0.000 2.559 126 S HA -0.040 4.430 4.470 -0.000 0.000 0.282 126 S C 0.991 175.584 174.600 -0.011 0.000 1.336 126 S CA -0.164 58.036 58.200 -0.000 0.000 1.037 126 S CB 0.921 64.141 63.200 0.033 0.000 0.853 126 S HN 0.801 nan 8.310 nan 0.000 0.523 127 K N 0.976 121.388 120.400 0.019 0.000 1.991 127 K HA -0.270 4.050 4.320 -0.000 0.000 0.212 127 K C 2.040 178.672 176.600 0.055 0.000 1.049 127 K CA 1.971 58.272 56.287 0.024 0.000 0.932 127 K CB -0.683 31.846 32.500 0.048 0.000 0.717 127 K HN 0.873 nan 8.250 nan 0.000 0.441 128 H N 0.482 119.546 119.070 -0.010 0.000 2.325 128 H HA -0.147 4.409 4.556 -0.000 0.000 0.293 128 H C 1.783 177.113 175.328 0.002 0.000 1.106 128 H CA 2.663 58.712 56.048 0.002 0.000 1.247 128 H CB -0.664 29.098 29.762 -0.001 0.000 1.359 128 H HN 0.299 nan 8.280 nan 0.000 0.488 129 T N 0.834 115.392 114.554 0.007 0.000 2.570 129 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 129 T C 2.330 176.974 174.700 -0.093 0.000 1.071 129 T CA 1.951 64.011 62.100 -0.065 0.000 1.172 129 T CB -0.571 68.253 68.868 -0.072 0.000 0.864 129 T HN 0.253 nan 8.240 nan 0.000 0.421 130 L N 0.935 122.070 121.223 -0.146 0.000 2.043 130 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 130 L C 2.561 179.474 176.870 0.071 0.000 1.075 130 L CA 1.336 56.041 54.840 -0.226 0.000 0.752 130 L CB -0.804 40.996 42.059 -0.432 0.000 0.891 130 L HN 0.257 nan 8.230 nan 0.000 0.432 131 D N 0.267 120.691 120.400 0.041 0.000 2.084 131 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 131 D C 2.088 178.447 176.300 0.098 0.000 0.990 131 D CA 1.268 55.323 54.000 0.090 0.000 0.826 131 D CB -0.188 40.629 40.800 0.029 0.000 0.971 131 D HN 0.250 nan 8.370 nan 0.000 0.453 132 K N 0.550 120.914 120.400 -0.060 0.000 2.063 132 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 132 K C 2.327 179.036 176.600 0.182 0.000 1.048 132 K CA 0.888 57.160 56.287 -0.026 0.000 0.928 132 K CB -0.150 32.244 32.500 -0.177 0.000 0.713 132 K HN 0.109 nan 8.250 nan 0.000 0.442 133 I N 0.809 121.505 120.570 0.209 0.000 2.113 133 I HA -0.296 3.874 4.170 -0.000 0.000 0.238 133 I C 2.612 179.053 176.117 0.539 0.000 1.070 133 I CA 1.306 62.830 61.300 0.374 0.000 1.332 133 I CB -0.358 37.872 38.000 0.382 0.000 1.044 133 I HN 0.201 nan 8.210 nan 0.000 0.402 134 K N 0.421 121.109 120.400 0.480 0.000 2.001 134 K HA -0.317 4.003 4.320 -0.000 0.000 0.214 134 K C 2.499 179.293 176.600 0.323 0.000 1.050 134 K CA 2.007 58.502 56.287 0.347 0.000 0.934 134 K CB -0.430 32.257 32.500 0.310 0.000 0.718 134 K HN 0.383 nan 8.250 nan 0.000 0.443 135 H N 0.017 119.213 119.070 0.209 0.000 2.353 135 H HA -0.217 4.339 4.556 -0.000 0.000 0.298 135 H C 2.005 177.423 175.328 0.150 0.000 1.103 135 H CA 2.153 58.291 56.048 0.151 0.000 1.293 135 H CB -0.441 29.389 29.762 0.114 0.000 1.372 135 H HN 0.326 nan 8.280 nan 0.000 0.501 136 F N 0.808 120.874 119.950 0.193 0.000 2.026 136 F HA -0.226 4.301 4.527 -0.000 0.000 0.296 136 F C 2.263 177.946 175.800 -0.195 0.000 1.133 136 F CA 1.949 59.937 58.000 -0.020 0.000 1.188 136 F CB -1.146 37.772 39.000 -0.136 0.000 0.968 136 F HN 0.052 nan 8.300 nan 0.000 0.476 137 F N 0.982 120.904 119.950 -0.048 0.000 2.236 137 F HA -0.195 4.332 4.527 -0.000 0.000 0.302 137 F C 2.267 178.072 175.800 0.008 0.000 1.073 137 F CA 1.672 59.552 58.000 -0.199 0.000 1.336 137 F CB -0.803 38.181 39.000 -0.026 0.000 1.040 137 F HN 0.290 nan 8.300 nan 0.000 0.507 138 E N -0.523 119.735 120.200 0.097 0.000 2.368 138 E HA 0.064 4.414 4.350 -0.000 0.000 0.188 138 E C 0.758 177.299 176.600 -0.098 0.000 1.061 138 E CA 0.843 57.264 56.400 0.035 0.000 0.933 138 E CB -0.381 29.335 29.700 0.027 0.000 1.091 138 E HN 0.417 nan 8.360 nan 0.000 0.458 139 T N -3.561 110.892 114.554 -0.169 0.000 3.207 139 T HA -0.054 4.296 4.350 -0.000 0.000 0.277 139 T C 1.186 175.749 174.700 -0.229 0.000 0.865 139 T CA -0.110 61.851 62.100 -0.233 0.000 0.857 139 T CB -1.232 67.400 68.868 -0.394 0.000 1.240 139 T HN 0.408 nan 8.240 nan 0.000 0.618 140 Y N 2.101 122.033 120.300 -0.612 0.000 2.680 140 Y HA 0.467 5.017 4.550 -0.000 0.000 0.303 140 Y C 1.104 176.733 175.900 -0.452 0.000 1.166 140 Y CA -0.138 57.539 58.100 -0.706 0.000 1.344 140 Y CB -0.114 37.533 38.460 -1.355 0.000 1.002 140 Y HN 0.070 nan 8.280 nan 0.000 0.537 141 K N 0.125 120.166 120.400 -0.597 0.000 2.644 141 K HA 0.062 4.382 4.320 -0.000 0.000 0.198 141 K C -0.026 176.376 176.600 -0.330 0.000 1.113 141 K CA -0.015 55.909 56.287 -0.605 0.000 1.073 141 K CB 0.436 32.459 32.500 -0.795 0.000 0.811 141 K HN 0.227 nan 8.250 nan 0.000 0.508 142 D N 1.031 121.298 120.400 -0.221 0.000 2.097 142 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 142 D C 1.390 177.630 176.300 -0.100 0.000 0.989 142 D CA 1.307 55.234 54.000 -0.121 0.000 0.827 142 D CB 0.297 41.048 40.800 -0.082 0.000 0.966 142 D HN 0.078 nan 8.370 nan 0.000 0.456 143 L N 0.887 122.053 121.223 -0.095 0.000 2.610 143 L HA 0.038 4.378 4.340 -0.000 0.000 0.232 143 L C 0.708 177.538 176.870 -0.067 0.000 1.149 143 L CA 0.638 55.469 54.840 -0.016 0.000 0.872 143 L CB -0.456 41.663 42.059 0.099 0.000 0.992 143 L HN -0.107 nan 8.230 nan 0.000 0.447 144 E N 2.219 122.255 120.200 -0.273 0.000 2.152 144 E HA 0.163 4.513 4.350 -0.000 0.000 0.285 144 E C -2.051 174.450 176.600 -0.165 0.000 1.043 144 E CA -1.990 54.180 56.400 -0.384 0.000 0.839 144 E CB 0.762 30.111 29.700 -0.586 0.000 1.069 144 E HN 0.043 nan 8.360 nan 0.000 0.399 145 P HA -0.093 nan 4.420 nan 0.000 0.265 145 P C -0.655 176.628 177.300 -0.028 0.000 1.193 145 P CA -0.030 63.059 63.100 -0.018 0.000 0.765 145 P CB 0.445 32.157 31.700 0.020 0.000 0.823 146 N N 0.647 119.352 118.700 0.007 0.000 2.641 146 N HA -0.198 4.542 4.740 -0.000 0.000 0.267 146 N C -0.355 175.162 175.510 0.011 0.000 1.087 146 N CA 1.243 54.315 53.050 0.036 0.000 0.731 146 N CB -1.117 37.382 38.487 0.021 0.000 0.886 146 N HN 0.638 nan 8.380 nan 0.000 0.547 147 K N 0.391 120.815 120.400 0.039 0.000 2.577 147 K HA 0.272 4.592 4.320 -0.000 0.000 0.267 147 K C -1.304 175.289 176.600 -0.010 0.000 0.979 147 K CA -0.791 55.442 56.287 -0.090 0.000 0.942 147 K CB 1.518 33.893 32.500 -0.209 0.000 1.343 147 K HN 0.328 nan 8.250 nan 0.000 0.436 148 W N 1.666 122.897 121.300 -0.115 0.000 3.032 148 W HA 0.830 5.490 4.660 0.000 0.000 0.341 148 W C -1.632 174.845 176.519 -0.069 0.000 1.202 148 W CA -1.043 56.242 57.345 -0.100 0.000 1.132 148 W CB 0.566 29.985 29.460 -0.068 0.000 1.465 148 W HN 0.155 nan 8.180 nan 0.000 0.576 149 V N 1.618 121.664 119.914 0.220 0.000 2.777 149 V HA 0.307 4.427 4.120 -0.000 0.000 0.306 149 V C -0.700 175.560 176.094 0.277 0.000 1.112 149 V CA -0.956 61.416 62.300 0.119 0.000 0.917 149 V CB 1.956 33.836 31.823 0.095 0.000 1.018 149 V HN 0.535 nan 8.190 nan 0.000 0.426 150 K N 4.057 124.627 120.400 0.283 0.000 2.449 150 K HA 0.653 4.973 4.320 -0.000 0.000 0.257 150 K C -1.259 175.408 176.600 0.111 0.000 0.989 150 K CA -0.438 55.982 56.287 0.223 0.000 0.916 150 K CB 1.643 34.316 32.500 0.289 0.000 1.136 150 K HN 0.489 nan 8.250 nan 0.000 0.439 151 V N 5.740 125.694 119.914 0.068 0.000 2.408 151 V HA 0.071 4.191 4.120 -0.000 0.000 0.267 151 V C 0.774 176.850 176.094 -0.030 0.000 1.047 151 V CA -0.431 61.867 62.300 -0.004 0.000 0.937 151 V CB 0.927 32.743 31.823 -0.012 0.000 0.999 151 V HN 0.790 nan 8.190 nan 0.000 0.472 152 K N 3.318 123.682 120.400 -0.060 0.000 1.975 152 K HA 0.336 4.656 4.320 -0.000 0.000 0.210 152 K C 0.974 177.526 176.600 -0.080 0.000 1.041 152 K CA 1.270 57.527 56.287 -0.049 0.000 0.942 152 K CB -0.317 32.156 32.500 -0.045 0.000 0.729 152 K HN 0.963 nan 8.250 nan 0.000 0.439 153 G N -2.152 106.543 108.800 -0.176 0.000 2.317 153 G HA2 0.328 4.288 3.960 -0.000 0.000 0.293 153 G HA3 0.328 4.288 3.960 -0.000 0.000 0.293 153 G C -1.407 173.288 174.900 -0.341 0.000 1.287 153 G CA -1.069 43.906 45.100 -0.207 0.000 0.850 153 G HN -0.018 nan 8.290 nan 0.000 0.515 154 F N 0.522 120.469 119.950 -0.004 0.000 2.457 154 F HA 0.766 5.293 4.527 -0.000 0.000 0.330 154 F C 0.848 176.641 175.800 -0.012 0.000 1.069 154 F CA -0.365 57.625 58.000 -0.016 0.000 1.009 154 F CB 1.665 40.656 39.000 -0.014 0.000 1.276 154 F HN 0.402 nan 8.300 nan 0.000 0.492 155 E N -0.414 119.904 120.200 0.197 0.000 2.429 155 E HA 0.244 4.594 4.350 -0.000 0.000 0.276 155 E C -1.424 175.225 176.600 0.080 0.000 0.953 155 E CA -1.237 55.223 56.400 0.100 0.000 0.787 155 E CB 1.925 31.655 29.700 0.049 0.000 1.307 155 E HN 0.593 nan 8.360 nan 0.000 0.458 156 N N 0.288 119.017 118.700 0.047 0.000 2.317 156 N HA -0.018 4.722 4.740 -0.000 0.000 0.245 156 N C 0.741 176.263 175.510 0.019 0.000 1.294 156 N CA -0.333 52.734 53.050 0.029 0.000 0.924 156 N CB 0.895 39.394 38.487 0.020 0.000 1.186 156 N HN 0.511 nan 8.380 nan 0.000 0.495 157 K N -0.164 120.242 120.400 0.009 0.000 2.001 157 K HA -0.324 3.995 4.320 -0.000 0.000 0.214 157 K C 1.635 178.236 176.600 0.002 0.000 1.050 157 K CA 1.861 58.149 56.287 0.002 0.000 0.934 157 K CB -0.305 32.193 32.500 -0.004 0.000 0.718 157 K HN 0.706 nan 8.250 nan 0.000 0.443 158 E N 0.178 120.380 120.200 0.003 0.000 2.068 158 E HA -0.300 4.050 4.350 -0.000 0.000 0.207 158 E C 1.993 178.594 176.600 0.002 0.000 1.032 158 E CA 2.018 58.419 56.400 0.002 0.000 0.839 158 E CB -0.331 29.371 29.700 0.004 0.000 0.758 158 E HN 0.389 nan 8.360 nan 0.000 0.457 159 S N -0.329 115.374 115.700 0.006 0.000 2.359 159 S HA -0.276 4.194 4.470 -0.000 0.000 0.223 159 S C 2.039 176.639 174.600 -0.001 0.000 1.039 159 S CA 1.938 60.141 58.200 0.004 0.000 1.042 159 S CB -0.560 62.646 63.200 0.010 0.000 0.915 159 S HN 0.469 nan 8.310 nan 0.000 0.439 160 A N 1.745 124.565 122.820 0.000 0.000 1.859 160 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 160 A C 2.164 179.740 177.584 -0.013 0.000 1.198 160 A CA 1.951 53.983 52.037 -0.007 0.000 0.629 160 A CB -1.200 17.797 19.000 -0.005 0.000 0.830 160 A HN 0.663 nan 8.150 nan 0.000 0.446 161 I N -0.371 120.193 120.570 -0.010 0.000 2.113 161 I HA -0.426 3.744 4.170 -0.000 0.000 0.242 161 I C 2.533 178.641 176.117 -0.015 0.000 1.057 161 I CA 2.304 63.596 61.300 -0.012 0.000 1.314 161 I CB -0.479 37.516 38.000 -0.008 0.000 1.022 161 I HN 0.368 nan 8.210 nan 0.000 0.408 162 K N 0.420 120.813 120.400 -0.011 0.000 1.987 162 K HA -0.181 4.139 4.320 -0.000 0.000 0.216 162 K C 1.994 178.585 176.600 -0.016 0.000 1.051 162 K CA 1.881 58.161 56.287 -0.011 0.000 0.942 162 K CB -0.619 31.877 32.500 -0.007 0.000 0.722 162 K HN 0.116 nan 8.250 nan 0.000 0.444 163 V N 1.894 121.798 119.914 -0.016 0.000 2.363 163 V HA -0.284 3.836 4.120 -0.000 0.000 0.254 163 V C 2.209 178.287 176.094 -0.027 0.000 1.074 163 V CA 1.655 63.943 62.300 -0.020 0.000 1.069 163 V CB -0.615 31.195 31.823 -0.022 0.000 0.659 163 V HN 0.269 nan 8.190 nan 0.000 0.455 164 L N 0.634 121.838 121.223 -0.032 0.000 1.932 164 L HA -0.185 4.155 4.340 -0.000 0.000 0.217 164 L C 2.445 179.277 176.870 -0.064 0.000 1.077 164 L CA 2.252 57.062 54.840 -0.049 0.000 0.765 164 L CB -1.106 40.926 42.059 -0.044 0.000 0.888 164 L HN 0.340 nan 8.230 nan 0.000 0.433 165 E N -0.391 119.777 120.200 -0.053 0.000 2.147 165 E HA -0.318 4.032 4.350 -0.000 0.000 0.199 165 E C 2.084 178.660 176.600 -0.039 0.000 1.005 165 E CA 1.761 58.130 56.400 -0.052 0.000 0.810 165 E CB -0.246 29.436 29.700 -0.029 0.000 0.736 165 E HN 0.345 nan 8.360 nan 0.000 0.460 166 K N 0.868 121.252 120.400 -0.027 0.000 2.044 166 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 166 K C 1.819 178.411 176.600 -0.013 0.000 1.049 166 K CA 1.803 58.080 56.287 -0.016 0.000 0.927 166 K CB -0.437 32.055 32.500 -0.013 0.000 0.713 166 K HN 0.145 nan 8.250 nan 0.000 0.443 167 A N -0.094 122.713 122.820 -0.021 0.000 2.072 167 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 167 A C 2.100 179.680 177.584 -0.006 0.000 1.156 167 A CA 0.827 52.859 52.037 -0.007 0.000 0.701 167 A CB -0.451 18.542 19.000 -0.011 0.000 0.816 167 A HN 0.341 nan 8.150 nan 0.000 0.458 168 I N -0.334 120.199 120.570 -0.060 0.000 2.202 168 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 168 I C 2.098 178.226 176.117 0.019 0.000 1.091 168 I CA 1.053 62.291 61.300 -0.104 0.000 1.368 168 I CB -0.173 37.703 38.000 -0.207 0.000 1.058 168 I HN 0.122 nan 8.210 nan 0.000 0.410 169 K N 1.308 121.718 120.400 0.016 0.000 2.103 169 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 169 K C 2.090 178.721 176.600 0.052 0.000 1.052 169 K CA 1.344 57.654 56.287 0.039 0.000 0.945 169 K CB -0.805 31.705 32.500 0.016 0.000 0.722 169 K HN 0.251 nan 8.250 nan 0.000 0.443 170 A N 0.601 123.446 122.820 0.043 0.000 2.234 170 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 170 A C 1.986 179.606 177.584 0.060 0.000 1.167 170 A CA 1.014 53.073 52.037 0.035 0.000 0.698 170 A CB -0.578 18.438 19.000 0.027 0.000 0.779 170 A HN 0.380 nan 8.150 nan 0.000 0.475 171 Y N 0.887 121.172 120.300 -0.026 0.000 2.138 171 Y HA 0.059 4.609 4.550 -0.000 0.000 0.286 171 Y C 1.232 177.128 175.900 -0.006 0.000 1.115 171 Y CA 1.337 59.427 58.100 -0.016 0.000 1.105 171 Y CB -0.298 38.152 38.460 -0.017 0.000 1.004 171 Y HN 0.467 nan 8.280 nan 0.000 0.494 172 Q N 0.000 119.779 119.800 -0.034 0.000 2.315 172 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 172 Q CA 0.000 55.733 55.803 -0.117 0.000 1.022 172 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481