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 3nj2_1_A DATA FIRST_RESID 24 DATA SEQUENCE SETNTLLVEQ SPFLQSLVQQ IRAYDHYGVY RTWTDELVIA PYVIPKKKRR DATA SEQUENCE EISLEGDIDP TTKLRILCYF RAIAALIEKE TGLLCQVVVD LNHEGFGWAL DATA SEQUENCE VWGGKLMVVS RSLRDAHRFG FDTLEKLNDQ GTKLANAGIE LVNKFPEVAR DATA SEQUENCE L 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.600 174.600 -0.001 0.000 1.055 24 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 24 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 25 E N 1.983 122.182 120.200 -0.001 0.000 2.122 25 E HA 0.068 4.403 4.350 -0.025 0.000 0.190 25 E C 2.187 178.787 176.600 -0.000 0.000 0.977 25 E CA 1.803 58.203 56.400 -0.001 0.000 0.820 25 E CB -0.442 29.257 29.700 -0.001 0.000 0.770 25 E HN 0.779 nan 8.360 nan 0.000 0.462 26 T N -0.882 113.672 114.554 -0.000 0.000 2.951 26 T HA -0.058 4.277 4.350 -0.025 0.000 0.268 26 T C 1.603 176.304 174.700 0.000 0.000 1.073 26 T CA 0.923 63.023 62.100 -0.000 0.000 1.134 26 T CB -0.153 68.714 68.868 -0.001 0.000 0.884 26 T HN -0.083 nan 8.240 nan 0.000 0.479 27 N N 1.602 120.303 118.700 0.001 0.000 2.039 27 N HA -0.054 4.671 4.740 -0.025 0.000 0.193 27 N C 2.139 177.650 175.510 0.003 0.000 1.044 27 N CA 1.994 55.046 53.050 0.003 0.000 0.847 27 N CB -1.176 37.314 38.487 0.005 0.000 1.030 27 N HN 0.467 nan 8.380 nan 0.000 0.422 28 T N 1.800 116.356 114.554 0.003 0.000 2.737 28 T HA -0.141 4.194 4.350 -0.025 0.000 0.269 28 T C 1.957 176.658 174.700 0.002 0.000 1.040 28 T CA 0.798 62.900 62.100 0.003 0.000 1.142 28 T CB -0.365 68.504 68.868 0.003 0.000 0.861 28 T HN 0.097 nan 8.240 nan 0.000 0.456 29 L N 0.720 121.944 121.223 0.001 0.000 2.056 29 L HA 0.097 4.422 4.340 -0.025 0.000 0.207 29 L C 2.162 179.031 176.870 -0.001 0.000 1.078 29 L CA 1.352 56.192 54.840 -0.000 0.000 0.749 29 L CB -0.752 41.307 42.059 -0.000 0.000 0.901 29 L HN 0.149 nan 8.230 nan 0.000 0.433 30 L N -1.154 120.068 121.223 -0.000 0.000 2.079 30 L HA -0.162 4.163 4.340 -0.025 0.000 0.210 30 L C 2.367 179.236 176.870 -0.003 0.000 1.081 30 L CA 1.694 56.534 54.840 -0.000 0.000 0.752 30 L CB -0.616 41.443 42.059 0.001 0.000 0.896 30 L HN 0.125 nan 8.230 nan 0.000 0.433 31 V N -0.391 119.520 119.914 -0.005 0.000 2.407 31 V HA -0.308 3.797 4.120 -0.025 0.000 0.248 31 V C 2.567 178.651 176.094 -0.016 0.000 1.055 31 V CA 2.064 64.356 62.300 -0.012 0.000 1.049 31 V CB -0.609 31.211 31.823 -0.005 0.000 0.662 31 V HN 0.603 nan 8.190 nan 0.000 0.455 32 E N -0.500 119.695 120.200 -0.008 0.000 2.072 32 E HA -0.213 4.122 4.350 -0.025 0.000 0.190 32 E C 2.246 178.840 176.600 -0.010 0.000 0.982 32 E CA 1.057 57.452 56.400 -0.008 0.000 0.803 32 E CB 0.034 29.732 29.700 -0.003 0.000 0.755 32 E HN 0.656 nan 8.360 nan 0.000 0.453 33 Q N 0.029 119.825 119.800 -0.007 0.000 2.302 33 Q HA 0.056 4.381 4.340 -0.025 0.000 0.202 33 Q C 0.624 176.622 176.000 -0.003 0.000 0.936 33 Q CA 0.206 56.006 55.803 -0.005 0.000 0.886 33 Q CB 0.520 29.257 28.738 -0.002 0.000 0.986 33 Q HN -0.011 nan 8.270 nan 0.000 0.487 34 S N 1.088 116.786 115.700 -0.002 0.000 2.481 34 S HA 0.098 4.554 4.470 -0.025 0.000 0.276 34 S C -1.980 172.624 174.600 0.006 0.000 1.247 34 S CA -1.528 56.680 58.200 0.013 0.000 1.053 34 S CB 0.821 64.040 63.200 0.033 0.000 0.925 34 S HN -0.059 nan 8.310 nan 0.000 0.491 35 P HA -0.075 nan 4.420 nan 0.000 0.216 35 P C 1.056 178.363 177.300 0.012 0.000 1.150 35 P CA 0.760 63.866 63.100 0.011 0.000 0.837 35 P CB 0.001 31.715 31.700 0.024 0.000 0.786 36 F N 0.098 120.003 119.950 -0.075 0.000 2.102 36 F HA -0.130 4.380 4.527 -0.027 0.000 0.298 36 F C 1.907 177.641 175.800 -0.111 0.000 1.105 36 F CA 1.478 59.415 58.000 -0.105 0.000 1.239 36 F CB -0.890 38.033 39.000 -0.128 0.000 0.991 36 F HN -0.256 nan 8.300 nan 0.000 0.474 37 L N -0.252 120.846 121.223 -0.209 0.000 2.141 37 L HA -0.177 4.148 4.340 -0.025 0.000 0.209 37 L C 2.536 179.244 176.870 -0.270 0.000 1.094 37 L CA 0.730 55.392 54.840 -0.298 0.000 0.763 37 L CB -0.715 41.284 42.059 -0.100 0.000 0.908 37 L HN 0.176 nan 8.230 nan 0.000 0.437 38 Q N -0.322 119.372 119.800 -0.177 0.000 2.079 38 Q HA -0.127 4.198 4.340 -0.025 0.000 0.200 38 Q C 2.461 178.360 176.000 -0.169 0.000 0.974 38 Q CA 1.485 57.210 55.803 -0.131 0.000 0.840 38 Q CB -0.235 28.458 28.738 -0.076 0.000 0.898 38 Q HN 0.398 nan 8.270 nan 0.000 0.430 39 S N 1.167 116.730 115.700 -0.228 0.000 2.382 39 S HA -0.132 4.323 4.470 -0.025 0.000 0.228 39 S C 1.887 176.320 174.600 -0.280 0.000 1.027 39 S CA 0.838 58.904 58.200 -0.222 0.000 0.991 39 S CB -0.247 62.828 63.200 -0.208 0.000 0.823 39 S HN 0.237 nan 8.310 nan 0.000 0.469 40 L N 1.944 122.878 121.223 -0.481 0.000 1.994 40 L HA -0.042 4.283 4.340 -0.025 0.000 0.208 40 L C 2.220 178.962 176.870 -0.214 0.000 1.071 40 L CA 1.621 56.190 54.840 -0.452 0.000 0.745 40 L CB -0.896 40.719 42.059 -0.740 0.000 0.892 40 L HN 0.116 nan 8.230 nan 0.000 0.431 41 V N -0.001 119.801 119.914 -0.186 0.000 2.278 41 V HA -0.420 3.686 4.120 -0.025 0.000 0.251 41 V C 2.645 178.718 176.094 -0.034 0.000 1.062 41 V CA 2.317 64.573 62.300 -0.074 0.000 1.038 41 V CB -0.859 30.928 31.823 -0.060 0.000 0.646 41 V HN 0.725 nan 8.190 nan 0.000 0.447 42 Q N -0.869 118.897 119.800 -0.056 0.000 2.096 42 Q HA -0.265 4.060 4.340 -0.025 0.000 0.204 42 Q C 2.369 178.373 176.000 0.006 0.000 0.982 42 Q CA 1.763 57.549 55.803 -0.028 0.000 0.850 42 Q CB -0.089 28.623 28.738 -0.043 0.000 0.901 42 Q HN 0.622 nan 8.270 nan 0.000 0.422 43 Q N 0.222 120.032 119.800 0.016 0.000 2.084 43 Q HA -0.131 4.194 4.340 -0.025 0.000 0.202 43 Q C 2.195 178.314 176.000 0.198 0.000 0.978 43 Q CA 1.213 57.087 55.803 0.119 0.000 0.844 43 Q CB -0.250 28.553 28.738 0.108 0.000 0.898 43 Q HN 0.514 nan 8.270 nan 0.000 0.426 44 I N 0.390 121.041 120.570 0.134 0.000 2.264 44 I HA -0.282 3.873 4.170 -0.025 0.000 0.248 44 I C 2.443 178.663 176.117 0.172 0.000 1.111 44 I CA 1.279 62.690 61.300 0.185 0.000 1.382 44 I CB -0.158 37.943 38.000 0.169 0.000 1.060 44 I HN 0.115 nan 8.210 nan 0.000 0.418 45 R N 0.266 120.824 120.500 0.097 0.000 2.161 45 R HA 0.080 4.405 4.340 -0.025 0.000 0.213 45 R C 2.386 178.657 176.300 -0.048 0.000 1.055 45 R CA 0.945 57.065 56.100 0.034 0.000 0.996 45 R CB -0.215 30.101 30.300 0.026 0.000 0.901 45 R HN 0.322 nan 8.270 nan 0.000 0.456 46 A N 0.254 123.051 122.820 -0.038 0.000 1.930 46 A HA -0.147 4.158 4.320 -0.025 0.000 0.217 46 A C 1.339 178.715 177.584 -0.347 0.000 1.175 46 A CA 1.064 53.011 52.037 -0.149 0.000 0.627 46 A CB -0.426 18.493 19.000 -0.136 0.000 0.815 46 A HN 0.299 nan 8.150 nan 0.000 0.443 47 Y N -0.469 119.697 120.300 -0.224 0.000 2.529 47 Y HA 0.081 4.609 4.550 -0.036 0.000 0.290 47 Y C 0.517 176.046 175.900 -0.617 0.000 1.177 47 Y CA 0.405 58.255 58.100 -0.417 0.000 1.305 47 Y CB 0.192 38.554 38.460 -0.162 0.000 1.047 47 Y HN 0.312 nan 8.280 nan 0.000 0.522 48 D N -0.664 119.513 120.400 -0.372 0.000 2.564 48 D HA 0.023 4.648 4.640 -0.025 0.000 0.226 48 D C 1.014 177.101 176.300 -0.355 0.000 1.149 48 D CA 0.059 53.806 54.000 -0.422 0.000 0.994 48 D CB -0.144 40.358 40.800 -0.497 0.000 1.029 48 D HN 0.241 nan 8.370 nan 0.000 0.517 49 H N 1.618 120.569 119.070 -0.198 0.000 2.456 49 H HA -0.144 4.393 4.556 -0.032 0.000 0.296 49 H C 0.368 175.425 175.328 -0.451 0.000 1.079 49 H CA 1.080 56.919 56.048 -0.348 0.000 1.322 49 H CB 0.121 29.620 29.762 -0.439 0.000 1.388 49 H HN 0.522 nan 8.280 nan 0.000 0.538 50 Y N -0.315 119.959 120.300 -0.042 0.000 2.607 50 Y HA 0.300 4.838 4.550 -0.020 0.000 0.266 50 Y C 1.555 177.390 175.900 -0.109 0.000 1.178 50 Y CA 0.121 58.186 58.100 -0.058 0.000 1.226 50 Y CB 0.473 38.908 38.460 -0.043 0.000 1.144 50 Y HN 0.231 nan 8.280 nan 0.000 0.528 51 G N 0.030 108.785 108.800 -0.075 0.000 2.225 51 G HA2 -0.316 3.630 3.960 -0.025 0.000 0.267 51 G HA3 -0.316 3.630 3.960 -0.025 0.000 0.267 51 G C 1.031 175.859 174.900 -0.119 0.000 1.024 51 G CA 0.667 45.712 45.100 -0.093 0.000 0.784 51 G HN 0.311 nan 8.290 nan 0.000 0.507 52 V N -1.009 118.757 119.914 -0.247 0.000 2.568 52 V HA -0.177 3.928 4.120 -0.025 0.000 0.253 52 V C 2.004 177.947 176.094 -0.252 0.000 1.072 52 V CA 2.134 64.287 62.300 -0.245 0.000 1.084 52 V CB -0.530 31.098 31.823 -0.324 0.000 0.676 52 V HN 0.585 nan 8.190 nan 0.000 0.469 53 Y N -0.724 119.372 120.300 -0.341 0.000 2.524 53 Y HA 0.300 4.834 4.550 -0.026 0.000 0.266 53 Y C 2.072 177.843 175.900 -0.215 0.000 1.180 53 Y CA -0.935 56.768 58.100 -0.662 0.000 1.244 53 Y CB -0.843 37.150 38.460 -0.778 0.000 1.125 53 Y HN 0.139 nan 8.280 nan 0.000 0.524 54 R N -0.082 120.451 120.500 0.056 0.000 2.200 54 R HA -0.108 4.217 4.340 -0.025 0.000 0.234 54 R C 1.659 178.064 176.300 0.176 0.000 1.127 54 R CA 1.799 57.960 56.100 0.101 0.000 0.989 54 R CB -0.259 30.080 30.300 0.065 0.000 0.869 54 R HN 0.391 nan 8.270 nan 0.000 0.459 55 T N -3.450 111.275 114.554 0.285 0.000 3.086 55 T HA 0.050 4.385 4.350 -0.025 0.000 0.250 55 T C -0.062 174.860 174.700 0.369 0.000 1.074 55 T CA -0.398 61.872 62.100 0.283 0.000 0.988 55 T CB 0.049 69.066 68.868 0.248 0.000 0.988 55 T HN 0.034 nan 8.240 nan 0.000 0.530 56 W N 3.784 125.130 121.300 0.077 0.000 2.365 56 W HA 0.519 5.167 4.660 -0.020 0.000 0.316 56 W C 0.824 177.364 176.519 0.035 0.000 1.164 56 W CA -1.509 55.865 57.345 0.048 0.000 1.204 56 W CB 0.293 29.774 29.460 0.035 0.000 1.213 56 W HN 0.095 nan 8.180 nan 0.000 0.539 57 T N -0.854 113.835 114.554 0.226 0.000 2.906 57 T HA -0.061 4.275 4.350 -0.025 0.000 0.320 57 T C 0.909 175.702 174.700 0.155 0.000 1.088 57 T CA -0.095 62.089 62.100 0.140 0.000 1.120 57 T CB 0.933 69.843 68.868 0.071 0.000 1.000 57 T HN 0.386 nan 8.240 nan 0.000 0.550 58 D N 0.736 121.195 120.400 0.099 0.000 2.133 58 D HA -0.155 4.470 4.640 -0.025 0.000 0.192 58 D C 1.847 178.189 176.300 0.070 0.000 1.001 58 D CA 1.911 55.954 54.000 0.071 0.000 0.844 58 D CB -0.318 40.503 40.800 0.034 0.000 0.944 58 D HN 0.935 nan 8.370 nan 0.000 0.447 59 E N 0.036 120.271 120.200 0.058 0.000 2.077 59 E HA -0.141 4.195 4.350 -0.025 0.000 0.193 59 E C 2.214 178.860 176.600 0.077 0.000 0.989 59 E CA 0.620 57.050 56.400 0.050 0.000 0.800 59 E CB -0.122 29.595 29.700 0.029 0.000 0.746 59 E HN 0.238 nan 8.360 nan 0.000 0.452 60 L N 0.525 121.806 121.223 0.097 0.000 2.141 60 L HA -0.121 4.204 4.340 -0.025 0.000 0.209 60 L C 2.614 179.661 176.870 0.295 0.000 1.094 60 L CA 0.909 55.823 54.840 0.123 0.000 0.763 60 L CB -0.356 41.705 42.059 0.004 0.000 0.908 60 L HN 0.252 nan 8.230 nan 0.000 0.437 61 V N -3.173 116.905 119.914 0.273 0.000 2.871 61 V HA -0.109 3.996 4.120 -0.025 0.000 0.256 61 V C 1.991 178.174 176.094 0.147 0.000 1.082 61 V CA 1.122 63.508 62.300 0.143 0.000 1.105 61 V CB -0.369 31.437 31.823 -0.029 0.000 0.713 61 V HN 0.319 nan 8.190 nan 0.000 0.473 62 I N 1.032 121.694 120.570 0.154 0.000 2.716 62 I HA 0.041 4.196 4.170 -0.025 0.000 0.259 62 I C 2.882 179.167 176.117 0.279 0.000 1.172 62 I CA 0.997 62.415 61.300 0.196 0.000 1.478 62 I CB -0.517 37.521 38.000 0.064 0.000 1.104 62 I HN 0.343 nan 8.210 nan 0.000 0.439 63 A N 1.894 124.824 122.820 0.183 0.000 1.958 63 A HA -0.175 4.130 4.320 -0.025 0.000 0.221 63 A C -0.051 177.615 177.584 0.137 0.000 1.178 63 A CA 1.869 53.989 52.037 0.138 0.000 0.642 63 A CB -1.976 17.071 19.000 0.078 0.000 0.816 63 A HN 0.279 nan 8.150 nan 0.000 0.453 64 P HA -0.153 nan 4.420 nan 0.000 0.220 64 P C 0.545 177.817 177.300 -0.046 0.000 1.144 64 P CA 1.054 64.163 63.100 0.015 0.000 0.800 64 P CB -0.190 31.479 31.700 -0.052 0.000 0.772 65 Y N -1.804 118.553 120.300 0.096 0.000 2.544 65 Y HA 0.054 4.587 4.550 -0.028 0.000 0.286 65 Y C 0.911 176.866 175.900 0.091 0.000 1.141 65 Y CA 0.211 58.379 58.100 0.114 0.000 1.299 65 Y CB 0.041 38.598 38.460 0.162 0.000 1.030 65 Y HN -0.293 nan 8.280 nan 0.000 0.543 66 V N 2.838 122.872 119.914 0.200 0.000 2.313 66 V HA 0.307 4.412 4.120 -0.025 0.000 0.278 66 V C -0.428 175.703 176.094 0.062 0.000 1.017 66 V CA -0.699 61.682 62.300 0.135 0.000 0.823 66 V CB 0.829 32.720 31.823 0.114 0.000 1.010 66 V HN 0.010 nan 8.190 nan 0.000 0.443 67 I N 6.591 127.177 120.570 0.026 0.000 2.500 67 I HA 0.402 4.557 4.170 -0.025 0.000 0.286 67 I C -2.648 173.460 176.117 -0.016 0.000 1.063 67 I CA -2.067 59.230 61.300 -0.006 0.000 1.062 67 I CB 2.644 40.623 38.000 -0.034 0.000 1.223 67 I HN 0.379 nan 8.210 nan 0.000 0.435 68 P HA 0.023 nan 4.420 nan 0.000 0.267 68 P C 0.565 177.849 177.300 -0.025 0.000 1.200 68 P CA -0.217 62.877 63.100 -0.012 0.000 0.772 68 P CB 0.969 32.665 31.700 -0.007 0.000 0.855 69 K N 2.838 123.221 120.400 -0.028 0.000 2.063 69 K HA -0.217 4.088 4.320 -0.025 0.000 0.208 69 K C 1.606 178.187 176.600 -0.032 0.000 1.048 69 K CA 1.692 57.956 56.287 -0.038 0.000 0.928 69 K CB -0.145 32.334 32.500 -0.036 0.000 0.713 69 K HN 0.213 nan 8.250 nan 0.000 0.442 70 K N 0.379 120.766 120.400 -0.022 0.000 2.113 70 K HA -0.216 4.089 4.320 -0.025 0.000 0.208 70 K C 2.127 178.716 176.600 -0.019 0.000 1.047 70 K CA 1.814 58.090 56.287 -0.019 0.000 0.928 70 K CB -0.031 32.460 32.500 -0.014 0.000 0.716 70 K HN 0.145 nan 8.250 nan 0.000 0.446 71 K N 0.680 121.068 120.400 -0.019 0.000 2.098 71 K HA -0.074 4.231 4.320 -0.025 0.000 0.203 71 K C 2.149 178.737 176.600 -0.021 0.000 1.051 71 K CA 0.723 57.000 56.287 -0.017 0.000 0.957 71 K CB 0.068 32.560 32.500 -0.014 0.000 0.738 71 K HN -0.089 nan 8.250 nan 0.000 0.447 72 R N 1.103 121.584 120.500 -0.032 0.000 2.091 72 R HA -0.121 4.204 4.340 -0.025 0.000 0.238 72 R C 2.212 178.490 176.300 -0.038 0.000 1.136 72 R CA 1.937 58.011 56.100 -0.043 0.000 0.959 72 R CB -0.107 30.149 30.300 -0.073 0.000 0.856 72 R HN 0.281 nan 8.270 nan 0.000 0.437 73 R N -0.329 120.149 120.500 -0.037 0.000 2.316 73 R HA -0.005 4.320 4.340 -0.025 0.000 0.202 73 R C 0.444 176.728 176.300 -0.027 0.000 1.029 73 R CA 0.816 56.896 56.100 -0.034 0.000 1.018 73 R CB 0.122 30.401 30.300 -0.035 0.000 0.888 73 R HN 0.154 nan 8.270 nan 0.000 0.471 74 E N 1.091 121.278 120.200 -0.021 0.000 2.474 74 E HA 0.186 4.521 4.350 -0.025 0.000 0.195 74 E C 0.245 176.838 176.600 -0.012 0.000 1.039 74 E CA -0.115 56.275 56.400 -0.017 0.000 0.881 74 E CB 0.294 29.986 29.700 -0.013 0.000 0.970 74 E HN 0.378 nan 8.360 nan 0.000 0.486 75 I N 1.776 122.341 120.570 -0.009 0.000 2.533 75 I HA -0.045 4.110 4.170 -0.025 0.000 0.284 75 I C 0.927 177.037 176.117 -0.011 0.000 1.109 75 I CA -0.048 61.257 61.300 0.007 0.000 1.412 75 I CB 0.721 38.737 38.000 0.027 0.000 1.396 75 I HN -0.137 nan 8.210 nan 0.000 0.543 76 S N 6.048 121.742 115.700 -0.011 0.000 2.562 76 S HA 0.218 4.673 4.470 -0.025 0.000 0.281 76 S C 0.895 175.409 174.600 -0.143 0.000 1.333 76 S CA -0.429 57.742 58.200 -0.049 0.000 1.052 76 S CB 0.544 63.730 63.200 -0.023 0.000 0.884 76 S HN 0.554 nan 8.310 nan 0.000 0.506 77 L N 3.823 124.904 121.223 -0.236 0.000 2.607 77 L HA 0.221 4.547 4.340 -0.025 0.000 0.228 77 L C 2.066 178.749 176.870 -0.312 0.000 1.123 77 L CA 0.217 54.756 54.840 -0.503 0.000 0.890 77 L CB -0.221 41.661 42.059 -0.295 0.000 1.103 77 L HN 0.718 nan 8.230 nan 0.000 0.468 78 E N 0.604 120.723 120.200 -0.135 0.000 2.158 78 E HA -0.008 4.327 4.350 -0.025 0.000 0.191 78 E C 1.250 177.849 176.600 -0.003 0.000 0.982 78 E CA 0.571 56.940 56.400 -0.052 0.000 0.823 78 E CB 0.203 29.885 29.700 -0.031 0.000 0.766 78 E HN 0.462 nan 8.360 nan 0.000 0.468 79 G N 0.468 109.289 108.800 0.035 0.000 2.613 79 G HA2 0.149 4.094 3.960 -0.025 0.000 0.303 79 G HA3 0.149 4.094 3.960 -0.025 0.000 0.303 79 G C -0.776 174.232 174.900 0.180 0.000 1.312 79 G CA -0.661 44.482 45.100 0.072 0.000 1.036 79 G HN -0.118 nan 8.290 nan 0.000 0.513 80 D N 0.105 120.546 120.400 0.068 0.000 2.425 80 D HA 0.056 4.681 4.640 -0.025 0.000 0.247 80 D C 0.818 177.137 176.300 0.032 0.000 1.147 80 D CA 0.061 54.078 54.000 0.027 0.000 0.879 80 D CB 1.404 42.047 40.800 -0.262 0.000 1.179 80 D HN 0.292 nan 8.370 nan 0.000 0.456 81 I N 1.782 122.272 120.570 -0.132 0.000 2.919 81 I HA -0.171 3.984 4.170 -0.025 0.000 0.303 81 I C 0.558 176.570 176.117 -0.175 0.000 1.221 81 I CA 0.201 61.186 61.300 -0.524 0.000 1.444 81 I CB 0.465 38.053 38.000 -0.686 0.000 1.331 81 I HN 0.249 nan 8.210 nan 0.000 0.572 82 D N 9.549 129.871 120.400 -0.131 0.000 2.417 82 D HA 0.087 4.712 4.640 -0.025 0.000 0.250 82 D C -1.680 174.593 176.300 -0.046 0.000 1.166 82 D CA -1.834 52.136 54.000 -0.051 0.000 0.881 82 D CB 1.535 42.322 40.800 -0.021 0.000 1.164 82 D HN 0.297 nan 8.370 nan 0.000 0.467 83 P HA -0.141 nan 4.420 nan 0.000 0.217 83 P C 1.213 178.507 177.300 -0.010 0.000 1.151 83 P CA 1.431 64.529 63.100 -0.003 0.000 0.849 83 P CB 0.168 31.879 31.700 0.019 0.000 0.787 84 T N -1.241 113.311 114.554 -0.003 0.000 2.720 84 T HA -0.138 4.197 4.350 -0.025 0.000 0.268 84 T C 1.732 176.413 174.700 -0.032 0.000 1.037 84 T CA 2.058 64.157 62.100 -0.001 0.000 1.144 84 T CB -1.239 67.640 68.868 0.018 0.000 0.864 84 T HN 0.218 nan 8.240 nan 0.000 0.444 85 T N 2.009 116.537 114.554 -0.043 0.000 2.737 85 T HA -0.050 4.285 4.350 -0.025 0.000 0.265 85 T C 2.029 176.669 174.700 -0.100 0.000 1.038 85 T CA 0.944 63.006 62.100 -0.063 0.000 1.144 85 T CB -0.157 68.679 68.868 -0.053 0.000 0.866 85 T HN 0.422 nan 8.240 nan 0.000 0.434 86 K N 0.603 120.949 120.400 -0.090 0.000 2.044 86 K HA -0.099 4.206 4.320 -0.025 0.000 0.210 86 K C 2.230 178.776 176.600 -0.090 0.000 1.049 86 K CA 1.114 57.347 56.287 -0.090 0.000 0.927 86 K CB -0.483 31.985 32.500 -0.053 0.000 0.713 86 K HN 0.169 nan 8.250 nan 0.000 0.443 87 L N 1.635 122.810 121.223 -0.080 0.000 2.083 87 L HA -0.144 4.181 4.340 -0.025 0.000 0.209 87 L C 2.162 178.975 176.870 -0.095 0.000 1.083 87 L CA 1.533 56.303 54.840 -0.117 0.000 0.752 87 L CB -0.265 41.739 42.059 -0.092 0.000 0.899 87 L HN 0.036 nan 8.230 nan 0.000 0.433 88 R N -0.518 119.941 120.500 -0.068 0.000 2.096 88 R HA -0.103 4.222 4.340 -0.025 0.000 0.235 88 R C 2.257 178.609 176.300 0.086 0.000 1.127 88 R CA 1.867 57.967 56.100 -0.001 0.000 0.968 88 R CB -0.464 29.683 30.300 -0.255 0.000 0.861 88 R HN 0.437 nan 8.270 nan 0.000 0.440 89 I N 0.551 121.017 120.570 -0.174 0.000 2.252 89 I HA -0.265 3.890 4.170 -0.025 0.000 0.245 89 I C 2.346 178.559 176.117 0.160 0.000 1.102 89 I CA 0.703 61.827 61.300 -0.294 0.000 1.385 89 I CB -0.234 37.507 38.000 -0.432 0.000 1.064 89 I HN 0.130 nan 8.210 nan 0.000 0.414 90 L N 0.614 121.876 121.223 0.065 0.000 2.017 90 L HA -0.226 4.099 4.340 -0.025 0.000 0.208 90 L C 2.525 179.452 176.870 0.094 0.000 1.073 90 L CA 1.951 56.839 54.840 0.080 0.000 0.745 90 L CB -0.635 41.377 42.059 -0.078 0.000 0.894 90 L HN 0.274 nan 8.230 nan 0.000 0.432 91 C N -1.319 118.003 119.300 0.037 0.000 2.425 91 C HA -0.176 4.269 4.460 -0.025 0.000 0.277 91 C C 2.577 177.661 174.990 0.157 0.000 1.280 91 C CA 0.778 59.843 59.018 0.077 0.000 1.744 91 C CB -1.235 26.578 27.740 0.120 0.000 1.989 91 C HN 0.724 nan 8.230 nan 0.000 0.491 92 Y N 0.637 121.009 120.300 0.120 0.000 2.128 92 Y HA -0.193 4.343 4.550 -0.024 0.000 0.284 92 Y C 2.012 177.888 175.900 -0.040 0.000 1.154 92 Y CA 1.761 59.896 58.100 0.058 0.000 1.149 92 Y CB -0.660 37.920 38.460 0.200 0.000 0.976 92 Y HN 0.312 nan 8.280 nan 0.000 0.505 93 F N 0.026 120.071 119.950 0.158 0.000 2.325 93 F HA -0.027 4.482 4.527 -0.031 0.000 0.299 93 F C 2.418 178.235 175.800 0.027 0.000 1.090 93 F CA 1.310 59.342 58.000 0.052 0.000 1.392 93 F CB -0.363 38.718 39.000 0.133 0.000 1.053 93 F HN -0.084 nan 8.300 nan 0.000 0.521 94 R N -0.246 120.357 120.500 0.173 0.000 2.115 94 R HA -0.014 4.311 4.340 -0.025 0.000 0.226 94 R C 2.412 178.736 176.300 0.040 0.000 1.100 94 R CA 0.876 57.042 56.100 0.111 0.000 0.980 94 R CB -0.535 29.845 30.300 0.133 0.000 0.875 94 R HN 0.244 nan 8.270 nan 0.000 0.445 95 A N 1.375 124.181 122.820 -0.022 0.000 1.902 95 A HA -0.155 4.150 4.320 -0.025 0.000 0.217 95 A C 2.092 179.680 177.584 0.006 0.000 1.181 95 A CA 1.201 53.174 52.037 -0.106 0.000 0.623 95 A CB -0.448 18.330 19.000 -0.370 0.000 0.818 95 A HN 0.164 nan 8.150 nan 0.000 0.443 96 I N -0.213 120.382 120.570 0.040 0.000 2.127 96 I HA -0.315 3.840 4.170 -0.025 0.000 0.241 96 I C 3.003 179.149 176.117 0.049 0.000 1.075 96 I CA 1.199 62.525 61.300 0.044 0.000 1.334 96 I CB -0.395 37.556 38.000 -0.082 0.000 1.040 96 I HN 0.362 nan 8.210 nan 0.000 0.405 97 A N 0.678 123.532 122.820 0.056 0.000 1.908 97 A HA -0.194 4.111 4.320 -0.025 0.000 0.218 97 A C 2.520 180.112 177.584 0.014 0.000 1.181 97 A CA 1.965 54.024 52.037 0.036 0.000 0.627 97 A CB -0.877 18.138 19.000 0.025 0.000 0.818 97 A HN 0.459 nan 8.150 nan 0.000 0.445 98 A N -0.915 121.911 122.820 0.010 0.000 1.972 98 A HA 0.005 4.311 4.320 -0.025 0.000 0.219 98 A C 2.058 179.643 177.584 0.001 0.000 1.169 98 A CA 1.653 53.687 52.037 -0.005 0.000 0.635 98 A CB -0.473 18.515 19.000 -0.019 0.000 0.810 98 A HN 0.530 nan 8.150 nan 0.000 0.446 99 L N -0.109 121.126 121.223 0.020 0.000 2.093 99 L HA -0.019 4.306 4.340 -0.025 0.000 0.208 99 L C 2.162 179.045 176.870 0.022 0.000 1.085 99 L CA 1.457 56.316 54.840 0.031 0.000 0.755 99 L CB -0.509 41.597 42.059 0.077 0.000 0.904 99 L HN 0.435 nan 8.230 nan 0.000 0.435 100 I N -0.812 119.771 120.570 0.022 0.000 2.315 100 I HA -0.255 3.900 4.170 -0.025 0.000 0.248 100 I C 2.471 178.593 176.117 0.009 0.000 1.117 100 I CA 1.269 62.580 61.300 0.019 0.000 1.404 100 I CB -0.280 37.735 38.000 0.026 0.000 1.071 100 I HN 0.397 nan 8.210 nan 0.000 0.419 101 E N 1.561 121.761 120.200 0.001 0.000 2.106 101 E HA -0.275 4.060 4.350 -0.025 0.000 0.192 101 E C 2.205 178.802 176.600 -0.005 0.000 0.984 101 E CA 1.097 57.492 56.400 -0.008 0.000 0.806 101 E CB 0.040 29.730 29.700 -0.016 0.000 0.750 101 E HN 0.315 nan 8.360 nan 0.000 0.458 102 K N 0.062 120.460 120.400 -0.003 0.000 2.103 102 K HA -0.170 4.135 4.320 -0.025 0.000 0.207 102 K C 1.567 178.166 176.600 -0.001 0.000 1.048 102 K CA 1.488 57.773 56.287 -0.003 0.000 0.930 102 K CB 0.171 32.669 32.500 -0.003 0.000 0.716 102 K HN 0.079 nan 8.250 nan 0.000 0.444 103 E N -1.093 119.109 120.200 0.003 0.000 2.431 103 E HA -0.015 4.320 4.350 -0.025 0.000 0.200 103 E C 1.471 178.073 176.600 0.003 0.000 0.995 103 E CA 0.938 57.340 56.400 0.003 0.000 0.915 103 E CB 1.111 30.815 29.700 0.006 0.000 0.930 103 E HN 0.484 nan 8.360 nan 0.000 0.496 104 T N -4.026 110.530 114.554 0.004 0.000 2.959 104 T HA 0.316 4.651 4.350 -0.025 0.000 0.254 104 T C 1.583 176.284 174.700 0.001 0.000 1.003 104 T CA 0.823 62.926 62.100 0.005 0.000 0.950 104 T CB 0.813 69.688 68.868 0.011 0.000 1.090 104 T HN 0.145 nan 8.240 nan 0.000 0.503 105 G N 1.293 110.092 108.800 -0.003 0.000 2.234 105 G HA2 -0.221 3.724 3.960 -0.025 0.000 0.260 105 G HA3 -0.221 3.724 3.960 -0.025 0.000 0.260 105 G C -0.123 174.771 174.900 -0.010 0.000 0.987 105 G CA 0.285 45.382 45.100 -0.006 0.000 0.625 105 G HN 0.806 nan 8.290 nan 0.000 0.532 106 L N 1.234 122.452 121.223 -0.008 0.000 2.265 106 L HA 0.809 5.134 4.340 -0.025 0.000 0.288 106 L C -0.046 176.807 176.870 -0.029 0.000 1.058 106 L CA -1.138 53.693 54.840 -0.015 0.000 0.809 106 L CB 1.241 43.298 42.059 -0.003 0.000 1.179 106 L HN 0.213 nan 8.230 nan 0.000 0.429 107 L N 6.510 127.705 121.223 -0.047 0.000 2.257 107 L HA 0.443 4.768 4.340 -0.025 0.000 0.290 107 L C -0.439 176.360 176.870 -0.118 0.000 1.044 107 L CA 0.052 54.853 54.840 -0.065 0.000 0.810 107 L CB 0.577 42.600 42.059 -0.060 0.000 1.193 107 L HN 0.740 nan 8.230 nan 0.000 0.425 108 C N 3.533 122.755 119.300 -0.130 0.000 2.604 108 C HA 0.365 4.810 4.460 -0.025 0.000 0.396 108 C C 0.540 175.322 174.990 -0.346 0.000 1.282 108 C CA -0.783 58.092 59.018 -0.239 0.000 2.292 108 C CB 0.567 28.224 27.740 -0.139 0.000 2.633 108 C HN 0.668 nan 8.230 nan 0.000 0.620 109 Q N 0.907 120.277 119.800 -0.716 0.000 2.312 109 Q HA 0.572 4.897 4.340 -0.025 0.000 0.236 109 Q C -0.621 175.004 176.000 -0.625 0.000 0.965 109 Q CA -0.074 55.229 55.803 -0.834 0.000 0.894 109 Q CB 1.157 28.968 28.738 -1.544 0.000 1.225 109 Q HN 0.574 nan 8.270 nan 0.000 0.478 110 V N 1.246 121.011 119.914 -0.248 0.000 2.638 110 V HA 0.488 4.593 4.120 -0.025 0.000 0.306 110 V C -0.440 175.768 176.094 0.189 0.000 1.052 110 V CA -0.739 61.591 62.300 0.049 0.000 0.885 110 V CB 2.243 34.125 31.823 0.098 0.000 0.999 110 V HN 0.477 nan 8.190 nan 0.000 0.424 111 V N 4.717 124.807 119.914 0.293 0.000 2.735 111 V HA 0.604 4.710 4.120 -0.025 0.000 0.310 111 V C -0.697 175.455 176.094 0.097 0.000 1.061 111 V CA -0.603 61.826 62.300 0.215 0.000 0.913 111 V CB 2.493 34.471 31.823 0.259 0.000 1.005 111 V HN 0.597 nan 8.190 nan 0.000 0.428 112 V N 3.181 123.135 119.914 0.067 0.000 2.409 112 V HA 0.415 4.520 4.120 -0.025 0.000 0.290 112 V C -0.983 175.134 176.094 0.038 0.000 1.017 112 V CA -0.470 61.840 62.300 0.018 0.000 0.841 112 V CB 1.738 33.572 31.823 0.019 0.000 1.003 112 V HN 0.944 nan 8.190 nan 0.000 0.426 113 D N 5.392 125.827 120.400 0.058 0.000 2.441 113 D HA 0.599 5.224 4.640 -0.025 0.000 0.231 113 D C -0.882 175.454 176.300 0.061 0.000 1.073 113 D CA -0.009 54.032 54.000 0.069 0.000 0.850 113 D CB 0.957 41.819 40.800 0.104 0.000 1.062 113 D HN 0.389 nan 8.370 nan 0.000 0.524 114 L N 3.310 124.552 121.223 0.032 0.000 2.385 114 L HA 0.422 4.747 4.340 -0.025 0.000 0.273 114 L C 0.398 177.285 176.870 0.028 0.000 0.990 114 L CA -1.200 53.657 54.840 0.030 0.000 0.821 114 L CB 1.784 43.843 42.059 -0.001 0.000 1.279 114 L HN 0.278 nan 8.230 nan 0.000 0.412 115 N N 0.928 119.662 118.700 0.056 0.000 2.283 115 N HA -0.101 4.624 4.740 -0.025 0.000 0.236 115 N C 1.051 176.622 175.510 0.102 0.000 1.252 115 N CA 0.234 53.316 53.050 0.053 0.000 0.856 115 N CB 0.422 38.993 38.487 0.140 0.000 1.099 115 N HN 0.497 nan 8.380 nan 0.000 0.444 116 H N 1.323 120.429 119.070 0.060 0.000 2.390 116 H HA -0.120 4.421 4.556 -0.025 0.000 0.298 116 H C 0.931 176.343 175.328 0.139 0.000 1.106 116 H CA 1.405 57.492 56.048 0.064 0.000 1.297 116 H CB 0.175 29.970 29.762 0.054 0.000 1.375 116 H HN 0.624 nan 8.280 nan 0.000 0.509 117 E N -0.868 119.512 120.200 0.300 0.000 2.482 117 E HA 0.119 4.454 4.350 -0.025 0.000 0.196 117 E C 1.382 178.349 176.600 0.612 0.000 1.047 117 E CA 0.592 57.216 56.400 0.372 0.000 0.869 117 E CB 0.236 30.028 29.700 0.154 0.000 0.836 117 E HN 0.586 nan 8.360 nan 0.000 0.520 118 G N -0.020 109.026 108.800 0.410 0.000 2.131 118 G HA2 -0.267 3.679 3.960 -0.025 0.000 0.223 118 G HA3 -0.267 3.679 3.960 -0.025 0.000 0.223 118 G C -0.171 174.819 174.900 0.149 0.000 0.990 118 G CA -0.410 44.839 45.100 0.248 0.000 0.671 118 G HN 0.231 nan 8.290 nan 0.000 0.521 119 F N -0.036 119.919 119.950 0.009 0.000 2.480 119 F HA 0.703 5.214 4.527 -0.026 0.000 0.329 119 F C 1.068 176.816 175.800 -0.087 0.000 1.091 119 F CA 0.340 58.307 58.000 -0.055 0.000 0.972 119 F CB 2.186 41.153 39.000 -0.056 0.000 1.150 119 F HN 0.434 nan 8.300 nan 0.000 0.467 120 G N 1.414 110.181 108.800 -0.054 0.000 2.564 120 G HA2 0.185 4.130 3.960 -0.025 0.000 0.139 120 G HA3 0.185 4.130 3.960 -0.025 0.000 0.139 120 G C -2.433 172.238 174.900 -0.381 0.000 1.147 120 G CA -0.905 44.136 45.100 -0.098 0.000 1.031 120 G HN 0.513 nan 8.290 nan 0.000 0.482 121 W N 0.379 121.652 121.300 -0.044 0.000 3.022 121 W HA 0.720 5.364 4.660 -0.026 0.000 0.335 121 W C -0.091 176.326 176.519 -0.170 0.000 1.133 121 W CA -0.264 57.028 57.345 -0.089 0.000 1.219 121 W CB 2.596 32.012 29.460 -0.074 0.000 1.409 121 W HN 0.854 nan 8.180 nan 0.000 0.507 122 A N 3.888 126.694 122.820 -0.024 0.000 2.271 122 A HA 0.880 5.185 4.320 -0.025 0.000 0.317 122 A C -1.330 176.135 177.584 -0.199 0.000 1.245 122 A CA -0.553 51.228 52.037 -0.427 0.000 0.857 122 A CB 0.393 18.524 19.000 -1.448 0.000 1.175 122 A HN 0.658 nan 8.150 nan 0.000 0.512 123 L N 3.196 124.385 121.223 -0.056 0.000 2.356 123 L HA 0.621 4.947 4.340 -0.025 0.000 0.277 123 L C -0.981 176.034 176.870 0.243 0.000 0.996 123 L CA -0.907 53.989 54.840 0.094 0.000 0.822 123 L CB 2.030 44.130 42.059 0.068 0.000 1.256 123 L HN 0.388 nan 8.230 nan 0.000 0.413 124 V N 2.073 122.142 119.914 0.258 0.000 2.444 124 V HA 0.536 4.641 4.120 -0.025 0.000 0.294 124 V C -1.013 175.276 176.094 0.325 0.000 1.022 124 V CA -0.494 61.957 62.300 0.252 0.000 0.850 124 V CB 1.479 33.410 31.823 0.180 0.000 0.992 124 V HN 0.848 nan 8.190 nan 0.000 0.426 125 W N 3.192 124.503 121.300 0.018 0.000 3.107 125 W HA 0.911 5.583 4.660 0.020 0.000 0.331 125 W C -0.342 176.187 176.519 0.015 0.000 1.204 125 W CA -0.957 56.392 57.345 0.007 0.000 1.184 125 W CB 1.805 31.254 29.460 -0.019 0.000 1.421 125 W HN 0.811 nan 8.180 nan 0.000 0.544 126 G N 1.373 110.218 108.800 0.075 0.000 2.662 126 G HA2 0.592 4.537 3.960 -0.025 0.000 0.302 126 G HA3 0.592 4.537 3.960 -0.025 0.000 0.302 126 G C 0.258 175.220 174.900 0.103 0.000 1.389 126 G CA 0.046 45.131 45.100 -0.025 0.000 0.998 126 G HN 1.822 nan 8.290 nan 0.000 0.502 127 G N 1.571 110.425 108.800 0.090 0.000 2.622 127 G HA2 -0.326 3.619 3.960 -0.025 0.000 0.307 127 G HA3 -0.326 3.619 3.960 -0.025 0.000 0.307 127 G C 0.819 175.836 174.900 0.195 0.000 1.226 127 G CA 0.843 46.015 45.100 0.120 0.000 0.997 127 G HN 0.902 nan 8.290 nan 0.000 0.551 128 K N -0.189 120.290 120.400 0.131 0.000 2.498 128 K HA 0.425 4.730 4.320 -0.025 0.000 0.207 128 K C -0.035 176.608 176.600 0.071 0.000 1.033 128 K CA -0.392 55.953 56.287 0.097 0.000 1.138 128 K CB 0.602 33.127 32.500 0.041 0.000 0.860 128 K HN 0.262 nan 8.250 nan 0.000 0.490 129 L N 1.618 122.911 121.223 0.116 0.000 2.282 129 L HA 0.364 4.689 4.340 -0.025 0.000 0.288 129 L C -0.465 176.487 176.870 0.136 0.000 1.033 129 L CA -0.592 54.297 54.840 0.082 0.000 0.807 129 L CB 1.162 43.277 42.059 0.093 0.000 1.209 129 L HN 0.025 nan 8.230 nan 0.000 0.423 130 M N 5.368 125.005 119.600 0.061 0.000 2.264 130 M HA 0.219 4.685 4.480 -0.025 0.000 0.340 130 M C 0.044 176.398 176.300 0.091 0.000 1.420 130 M CA 0.287 55.638 55.300 0.084 0.000 1.254 130 M CB 0.504 33.093 32.600 -0.019 0.000 1.575 130 M HN 0.549 nan 8.290 nan 0.000 0.452 131 V N 4.521 124.519 119.914 0.141 0.000 2.407 131 V HA 0.047 4.152 4.120 -0.025 0.000 0.245 131 V C 0.426 176.598 176.094 0.130 0.000 1.041 131 V CA 0.682 63.057 62.300 0.125 0.000 1.040 131 V CB -0.150 31.744 31.823 0.119 0.000 0.671 131 V HN 0.649 nan 8.190 nan 0.000 0.455 132 V N 0.144 120.150 119.914 0.153 0.000 2.841 132 V HA 0.682 4.787 4.120 -0.025 0.000 0.310 132 V C -0.846 175.339 176.094 0.152 0.000 1.090 132 V CA -0.299 62.103 62.300 0.170 0.000 0.930 132 V CB 2.057 34.024 31.823 0.239 0.000 1.014 132 V HN 0.362 nan 8.190 nan 0.000 0.425 133 S N 3.736 119.534 115.700 0.164 0.000 2.737 133 S HA 0.661 5.116 4.470 -0.025 0.000 0.269 133 S C -1.031 173.756 174.600 0.312 0.000 1.150 133 S CA -1.079 57.236 58.200 0.191 0.000 1.077 133 S CB 1.457 64.710 63.200 0.089 0.000 1.075 133 S HN 0.605 nan 8.310 nan 0.000 0.476 134 R N 1.979 122.655 120.500 0.293 0.000 2.437 134 R HA 0.537 4.862 4.340 -0.025 0.000 0.310 134 R C -0.333 175.996 176.300 0.047 0.000 0.955 134 R CA -0.520 55.701 56.100 0.201 0.000 0.851 134 R CB 1.857 32.282 30.300 0.208 0.000 1.161 134 R HN 0.863 nan 8.270 nan 0.000 0.446 135 S N 3.540 119.078 115.700 -0.270 0.000 2.505 135 S HA 0.395 4.851 4.470 -0.025 0.000 0.276 135 S C 0.405 174.761 174.600 -0.408 0.000 1.274 135 S CA -0.694 57.028 58.200 -0.797 0.000 1.053 135 S CB 0.641 63.264 63.200 -0.962 0.000 0.919 135 S HN 0.423 nan 8.310 nan 0.000 0.490 136 L N 3.618 124.591 121.223 -0.417 0.000 2.307 136 L HA 0.615 4.940 4.340 -0.025 0.000 0.284 136 L C 0.574 177.175 176.870 -0.449 0.000 1.023 136 L CA -0.609 54.060 54.840 -0.285 0.000 0.810 136 L CB 1.191 43.139 42.059 -0.185 0.000 1.231 136 L HN 0.637 nan 8.230 nan 0.000 0.423 137 R N 1.678 121.861 120.500 -0.529 0.000 2.744 137 R HA 0.307 4.632 4.340 -0.025 0.000 0.279 137 R C -1.140 174.737 176.300 -0.706 0.000 0.977 137 R CA -1.037 54.410 56.100 -1.087 0.000 0.906 137 R CB 1.817 31.608 30.300 -0.849 0.000 1.197 137 R HN 0.590 nan 8.270 nan 0.000 0.463 138 D N 1.162 121.077 120.400 -0.807 0.000 2.697 138 D HA -0.197 4.428 4.640 -0.025 0.000 0.235 138 D C 0.649 176.945 176.300 -0.007 0.000 1.167 138 D CA 1.236 55.134 54.000 -0.170 0.000 0.656 138 D CB -0.889 39.841 40.800 -0.117 0.000 1.025 138 D HN 0.758 nan 8.370 nan 0.000 0.419 139 A N -0.487 122.339 122.820 0.010 0.000 2.172 139 A HA -0.148 4.157 4.320 -0.025 0.000 0.216 139 A C 1.633 179.272 177.584 0.092 0.000 1.154 139 A CA 1.187 53.240 52.037 0.026 0.000 0.701 139 A CB -0.394 18.573 19.000 -0.056 0.000 0.789 139 A HN 0.498 nan 8.150 nan 0.000 0.465 140 H N -0.011 119.064 119.070 0.008 0.000 2.431 140 H HA -0.120 4.423 4.556 -0.023 0.000 0.297 140 H C 1.579 176.917 175.328 0.017 0.000 1.115 140 H CA 1.728 57.787 56.048 0.020 0.000 1.277 140 H CB -0.130 29.644 29.762 0.020 0.000 1.372 140 H HN 0.473 nan 8.280 nan 0.000 0.516 141 R N 0.002 120.585 120.500 0.139 0.000 2.466 141 R HA 0.096 4.421 4.340 -0.025 0.000 0.279 141 R C -0.386 175.900 176.300 -0.024 0.000 0.976 141 R CA -0.501 55.619 56.100 0.032 0.000 1.081 141 R CB -0.036 30.255 30.300 -0.015 0.000 1.215 141 R HN 0.107 nan 8.270 nan 0.000 0.546 142 F N 1.433 121.312 119.950 -0.119 0.000 2.623 142 F HA 0.206 4.720 4.527 -0.021 0.000 0.383 142 F C 0.868 176.532 175.800 -0.228 0.000 1.077 142 F CA 1.442 59.326 58.000 -0.194 0.000 1.268 142 F CB 0.402 39.318 39.000 -0.140 0.000 1.053 142 F HN 0.253 nan 8.300 nan 0.000 0.571 143 G N 4.234 112.315 108.800 -1.198 0.000 2.356 143 G HA2 0.309 4.254 3.960 -0.025 0.000 0.300 143 G HA3 0.309 4.254 3.960 -0.025 0.000 0.300 143 G C -2.082 172.225 174.900 -0.989 0.000 1.331 143 G CA -1.133 43.430 45.100 -0.895 0.000 0.905 143 G HN 0.598 nan 8.290 nan 0.000 0.587 144 F N -0.359 119.432 119.950 -0.264 0.000 2.588 144 F HA 0.471 4.982 4.527 -0.027 0.000 0.314 144 F C 0.777 176.520 175.800 -0.096 0.000 1.069 144 F CA -0.760 57.136 58.000 -0.174 0.000 0.931 144 F CB 2.261 41.175 39.000 -0.143 0.000 1.260 144 F HN 0.397 nan 8.300 nan 0.000 0.465 145 D N 0.069 120.527 120.400 0.096 0.000 2.178 145 D HA -0.034 4.591 4.640 -0.025 0.000 0.201 145 D C 0.821 177.157 176.300 0.059 0.000 0.980 145 D CA 1.619 55.646 54.000 0.046 0.000 0.842 145 D CB 0.029 40.846 40.800 0.029 0.000 0.948 145 D HN 0.610 nan 8.370 nan 0.000 0.472 146 T N -3.608 110.997 114.554 0.084 0.000 2.792 146 T HA 0.289 4.624 4.350 -0.025 0.000 0.303 146 T C 0.658 175.386 174.700 0.046 0.000 1.310 146 T CA -0.858 61.274 62.100 0.054 0.000 1.007 146 T CB 1.304 70.191 68.868 0.031 0.000 1.335 146 T HN -0.140 nan 8.240 nan 0.000 0.504 147 L N 0.930 122.169 121.223 0.027 0.000 2.046 147 L HA 0.080 4.405 4.340 -0.025 0.000 0.208 147 L C 2.527 179.382 176.870 -0.024 0.000 1.077 147 L CA 1.900 56.744 54.840 0.007 0.000 0.747 147 L CB -0.852 41.214 42.059 0.012 0.000 0.896 147 L HN 0.864 nan 8.230 nan 0.000 0.432 148 E N -0.529 119.662 120.200 -0.015 0.000 2.077 148 E HA -0.259 4.076 4.350 -0.025 0.000 0.193 148 E C 2.164 178.732 176.600 -0.054 0.000 0.989 148 E CA 1.388 57.772 56.400 -0.027 0.000 0.800 148 E CB -0.074 29.619 29.700 -0.012 0.000 0.746 148 E HN 0.523 nan 8.360 nan 0.000 0.452 149 K N 0.456 120.835 120.400 -0.035 0.000 2.097 149 K HA -0.155 4.150 4.320 -0.025 0.000 0.206 149 K C 2.257 178.708 176.600 -0.248 0.000 1.049 149 K CA 0.727 56.995 56.287 -0.032 0.000 0.933 149 K CB -0.154 32.403 32.500 0.095 0.000 0.717 149 K HN 0.040 nan 8.250 nan 0.000 0.442 150 L N 1.680 122.642 121.223 -0.434 0.000 2.017 150 L HA -0.194 4.131 4.340 -0.025 0.000 0.208 150 L C 1.856 178.435 176.870 -0.485 0.000 1.073 150 L CA 1.890 56.151 54.840 -0.965 0.000 0.745 150 L CB -0.686 41.060 42.059 -0.521 0.000 0.894 150 L HN 0.100 nan 8.230 nan 0.000 0.432 151 N N -0.431 118.148 118.700 -0.202 0.000 2.120 151 N HA -0.206 4.519 4.740 -0.025 0.000 0.188 151 N C 1.530 176.903 175.510 -0.228 0.000 1.024 151 N CA 1.665 54.661 53.050 -0.089 0.000 0.852 151 N CB -0.221 38.264 38.487 -0.003 0.000 1.003 151 N HN 0.422 nan 8.380 nan 0.000 0.424 152 D N -0.309 119.981 120.400 -0.184 0.000 2.117 152 D HA -0.161 4.464 4.640 -0.025 0.000 0.197 152 D C 1.792 177.973 176.300 -0.197 0.000 0.987 152 D CA 0.927 54.835 54.000 -0.152 0.000 0.829 152 D CB -0.348 40.403 40.800 -0.082 0.000 0.961 152 D HN 0.406 nan 8.370 nan 0.000 0.460 153 Q N 0.511 120.170 119.800 -0.235 0.000 2.049 153 Q HA 0.007 4.332 4.340 -0.025 0.000 0.198 153 Q C 2.139 177.951 176.000 -0.314 0.000 0.971 153 Q CA 1.968 57.679 55.803 -0.153 0.000 0.833 153 Q CB -0.771 27.983 28.738 0.027 0.000 0.896 153 Q HN 0.218 nan 8.270 nan 0.000 0.434 154 G N -0.715 107.675 108.800 -0.684 0.000 2.440 154 G HA2 -0.268 3.677 3.960 -0.025 0.000 0.218 154 G HA3 -0.268 3.677 3.960 -0.025 0.000 0.218 154 G C 1.436 175.689 174.900 -1.077 0.000 1.154 154 G CA 1.378 45.619 45.100 -1.433 0.000 0.767 154 G HN 0.456 nan 8.290 nan 0.000 0.552 155 T N 0.233 114.315 114.554 -0.786 0.000 2.746 155 T HA -0.085 4.250 4.350 -0.025 0.000 0.267 155 T C 2.214 176.791 174.700 -0.205 0.000 1.039 155 T CA 1.552 63.443 62.100 -0.348 0.000 1.142 155 T CB -0.128 68.623 68.868 -0.195 0.000 0.866 155 T HN 0.432 nan 8.240 nan 0.000 0.444 156 K N 0.766 121.056 120.400 -0.184 0.000 2.057 156 K HA 0.004 4.309 4.320 -0.025 0.000 0.207 156 K C 2.236 178.797 176.600 -0.064 0.000 1.049 156 K CA 1.045 57.278 56.287 -0.090 0.000 0.931 156 K CB -0.261 32.204 32.500 -0.059 0.000 0.714 156 K HN 0.281 nan 8.250 nan 0.000 0.440 157 L N 0.398 121.566 121.223 -0.091 0.000 2.093 157 L HA -0.120 4.205 4.340 -0.025 0.000 0.208 157 L C 2.652 179.507 176.870 -0.026 0.000 1.085 157 L CA 1.119 55.943 54.840 -0.026 0.000 0.755 157 L CB -0.545 41.501 42.059 -0.023 0.000 0.904 157 L HN 0.318 nan 8.230 nan 0.000 0.435 158 A N 0.209 122.976 122.820 -0.088 0.000 1.898 158 A HA -0.198 4.107 4.320 -0.025 0.000 0.216 158 A C 2.029 179.608 177.584 -0.008 0.000 1.181 158 A CA 1.726 53.743 52.037 -0.033 0.000 0.620 158 A CB -0.506 18.476 19.000 -0.030 0.000 0.819 158 A HN 0.406 nan 8.150 nan 0.000 0.442 159 N N 0.457 119.144 118.700 -0.022 0.000 2.166 159 N HA -0.088 4.637 4.740 -0.025 0.000 0.186 159 N C 1.853 177.372 175.510 0.015 0.000 1.019 159 N CA 1.468 54.515 53.050 -0.004 0.000 0.856 159 N CB -0.538 37.941 38.487 -0.014 0.000 0.993 159 N HN 0.469 nan 8.380 nan 0.000 0.426 160 A N 0.558 123.392 122.820 0.022 0.000 1.933 160 A HA 0.009 4.314 4.320 -0.025 0.000 0.218 160 A C 2.370 179.992 177.584 0.064 0.000 1.175 160 A CA 1.840 53.905 52.037 0.047 0.000 0.628 160 A CB -1.109 17.924 19.000 0.055 0.000 0.814 160 A HN 0.348 nan 8.150 nan 0.000 0.444 161 G N -0.016 108.821 108.800 0.062 0.000 2.418 161 G HA2 -0.175 3.770 3.960 -0.025 0.000 0.217 161 G HA3 -0.175 3.770 3.960 -0.025 0.000 0.217 161 G C 1.522 176.462 174.900 0.066 0.000 1.158 161 G CA 1.113 46.257 45.100 0.074 0.000 0.771 161 G HN 0.468 nan 8.290 nan 0.000 0.545 162 I N 0.486 121.083 120.570 0.045 0.000 2.179 162 I HA -0.116 4.039 4.170 -0.025 0.000 0.242 162 I C 2.745 178.884 176.117 0.038 0.000 1.088 162 I CA 0.966 62.287 61.300 0.035 0.000 1.357 162 I CB -0.085 37.927 38.000 0.021 0.000 1.051 162 I HN 0.069 nan 8.210 nan 0.000 0.409 163 E N 0.442 120.665 120.200 0.038 0.000 2.085 163 E HA -0.246 4.089 4.350 -0.025 0.000 0.194 163 E C 2.156 178.790 176.600 0.057 0.000 0.994 163 E CA 1.252 57.672 56.400 0.034 0.000 0.801 163 E CB -0.516 29.205 29.700 0.035 0.000 0.743 163 E HN 0.332 nan 8.360 nan 0.000 0.453 164 L N 0.433 121.723 121.223 0.112 0.000 2.046 164 L HA -0.140 4.185 4.340 -0.025 0.000 0.208 164 L C 2.389 179.388 176.870 0.214 0.000 1.077 164 L CA 1.050 56.018 54.840 0.212 0.000 0.747 164 L CB -0.337 41.848 42.059 0.210 0.000 0.896 164 L HN -0.078 nan 8.230 nan 0.000 0.432 165 V N 0.108 120.101 119.914 0.132 0.000 2.332 165 V HA -0.299 3.806 4.120 -0.025 0.000 0.248 165 V C 2.228 178.362 176.094 0.066 0.000 1.055 165 V CA 1.949 64.313 62.300 0.108 0.000 1.038 165 V CB -0.787 31.076 31.823 0.068 0.000 0.651 165 V HN 0.527 nan 8.190 nan 0.000 0.450 166 N N -0.142 118.573 118.700 0.026 0.000 2.331 166 N HA -0.122 4.603 4.740 -0.025 0.000 0.180 166 N C 1.795 177.252 175.510 -0.089 0.000 1.019 166 N CA 0.986 54.024 53.050 -0.019 0.000 0.881 166 N CB -0.237 38.237 38.487 -0.022 0.000 0.972 166 N HN 0.505 nan 8.380 nan 0.000 0.435 167 K N -0.491 119.817 120.400 -0.154 0.000 2.155 167 K HA 0.023 4.328 4.320 -0.025 0.000 0.203 167 K C -0.316 175.867 176.600 -0.695 0.000 1.052 167 K CA 0.847 56.850 56.287 -0.473 0.000 0.948 167 K CB 0.131 32.252 32.500 -0.631 0.000 0.728 167 K HN -0.021 nan 8.250 nan 0.000 0.448 168 F N 0.621 120.582 119.950 0.018 0.000 2.597 168 F HA 0.289 4.800 4.527 -0.027 0.000 0.336 168 F C -1.995 173.816 175.800 0.019 0.000 1.432 168 F CA -2.288 55.723 58.000 0.019 0.000 1.120 168 F CB 1.512 40.525 39.000 0.023 0.000 1.253 168 F HN -0.015 nan 8.300 nan 0.000 0.546 169 P HA -0.209 nan 4.420 nan 0.000 0.220 169 P C 1.435 178.788 177.300 0.087 0.000 1.148 169 P CA 1.399 64.546 63.100 0.079 0.000 0.803 169 P CB 0.223 31.942 31.700 0.032 0.000 0.782 170 E N 1.230 121.491 120.200 0.101 0.000 2.209 170 E HA -0.122 4.213 4.350 -0.025 0.000 0.196 170 E C 1.640 178.292 176.600 0.088 0.000 0.993 170 E CA 1.956 58.410 56.400 0.088 0.000 0.819 170 E CB -1.198 28.557 29.700 0.092 0.000 0.745 170 E HN 0.280 nan 8.360 nan 0.000 0.477 171 V N -1.739 118.244 119.914 0.114 0.000 2.922 171 V HA 0.363 4.468 4.120 -0.025 0.000 0.242 171 V C 2.625 178.773 176.094 0.090 0.000 1.094 171 V CA 0.609 62.960 62.300 0.086 0.000 1.106 171 V CB -0.460 31.398 31.823 0.058 0.000 0.799 171 V HN 0.266 nan 8.190 nan 0.000 0.474 172 A N 0.821 123.707 122.820 0.110 0.000 1.933 172 A HA -0.067 4.238 4.320 -0.025 0.000 0.218 172 A C 2.167 179.791 177.584 0.067 0.000 1.175 172 A CA 1.436 53.530 52.037 0.095 0.000 0.628 172 A CB -0.374 18.688 19.000 0.103 0.000 0.814 172 A HN 0.450 nan 8.150 nan 0.000 0.444 173 R N -0.471 120.064 120.500 0.059 0.000 2.388 173 R HA 0.343 4.668 4.340 -0.025 0.000 0.247 173 R C 0.216 176.539 176.300 0.038 0.000 0.931 173 R CA -0.216 55.908 56.100 0.041 0.000 1.082 173 R CB -0.676 29.645 30.300 0.034 0.000 1.135 173 R HN 0.457 nan 8.270 nan 0.000 0.525 174 L N 0.000 121.251 121.223 0.046 0.000 2.949 174 L HA 0.000 4.325 4.340 -0.025 0.000 0.249 174 L CA 0.000 54.865 54.840 0.042 0.000 0.813 174 L CB 0.000 42.088 42.059 0.048 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502