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 3nru_1_I DATA FIRST_RESID 31 DATA SEQUENCE AEVLLLDSKA XXXXXEWISS PPNGWEEISG LDENYTPIRT YQVCQVMEPN DATA SEQUENCE QNNWLRTNWI SKGNAQRIFV ELKFTLRDcN SLPGVXXXcK ETFNLYYYET DATA SEQUENCE DYDTGRNIRE NLYVKIDTIA ADESFTXXXX XXRKMKLNTE VREIGPLSKK DATA SEQUENCE GFYLAFQDVG ACIALVSVKV YYKK 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.555 177.584 -0.048 0.000 1.274 31 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 31 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 32 E N 0.888 121.037 120.200 -0.085 0.000 2.343 32 E HA 0.793 5.143 4.350 -0.000 0.000 0.270 32 E C -1.394 175.083 176.600 -0.204 0.000 0.895 32 E CA -1.079 55.242 56.400 -0.132 0.000 0.767 32 E CB 2.406 32.055 29.700 -0.085 0.000 1.248 32 E HN 0.462 nan 8.360 nan 0.000 0.440 33 V N 2.891 122.573 119.914 -0.386 0.000 2.487 33 V HA 0.272 4.392 4.120 -0.000 0.000 0.298 33 V C -0.389 175.589 176.094 -0.194 0.000 1.028 33 V CA -0.799 61.285 62.300 -0.361 0.000 0.860 33 V CB 1.403 32.879 31.823 -0.577 0.000 0.991 33 V HN 0.649 nan 8.190 nan 0.000 0.427 34 L N 5.307 126.507 121.223 -0.038 0.000 2.281 34 L HA 0.342 4.681 4.340 -0.000 0.000 0.285 34 L C 1.002 177.934 176.870 0.104 0.000 1.074 34 L CA 0.039 54.923 54.840 0.074 0.000 0.817 34 L CB 1.027 43.119 42.059 0.054 0.000 1.168 34 L HN 0.636 nan 8.230 nan 0.000 0.434 35 L N 4.199 125.519 121.223 0.162 0.000 2.249 35 L HA 0.166 4.506 4.340 -0.000 0.000 0.207 35 L C 0.001 176.915 176.870 0.074 0.000 1.090 35 L CA 0.562 55.478 54.840 0.127 0.000 0.802 35 L CB 0.210 42.365 42.059 0.160 0.000 0.947 35 L HN 0.434 nan 8.230 nan 0.000 0.453 36 L N -0.866 120.428 121.223 0.118 0.000 2.505 36 L HA 0.531 4.871 4.340 -0.000 0.000 0.259 36 L C -2.042 174.935 176.870 0.178 0.000 0.952 36 L CA -0.299 54.617 54.840 0.127 0.000 0.840 36 L CB 2.268 44.382 42.059 0.092 0.000 1.358 36 L HN -0.228 nan 8.230 nan 0.000 0.409 37 D N 0.919 121.428 120.400 0.182 0.000 2.616 37 D HA 0.266 4.906 4.640 -0.000 0.000 0.238 37 D C 0.474 176.887 176.300 0.188 0.000 1.354 37 D CA 0.369 54.472 54.000 0.172 0.000 0.970 37 D CB 2.015 42.881 40.800 0.110 0.000 1.369 37 D HN 0.583 nan 8.370 nan 0.000 0.585 38 S N 2.924 118.758 115.700 0.224 0.000 2.474 38 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 38 S C 0.729 175.365 174.600 0.059 0.000 0.997 38 S CA 0.558 58.863 58.200 0.175 0.000 0.949 38 S CB -0.104 63.215 63.200 0.199 0.000 0.766 38 S HN 0.394 nan 8.310 nan 0.000 0.517 39 K N 2.054 122.492 120.400 0.064 0.000 2.778 39 K HA 0.685 5.005 4.320 -0.000 0.000 0.238 39 K C -0.244 176.373 176.600 0.029 0.000 1.233 39 K CA -0.087 56.216 56.287 0.027 0.000 1.195 39 K CB 0.543 33.058 32.500 0.026 0.000 1.743 39 K HN 0.414 nan 8.250 nan 0.000 0.418 47 W N -0.006 121.420 121.300 0.210 0.000 2.079 47 W HA 0.528 5.188 4.660 -0.000 0.000 0.354 47 W C 0.971 177.538 176.519 0.080 0.000 1.302 47 W CA -0.922 56.470 57.345 0.077 0.000 1.281 47 W CB -0.196 29.174 29.460 -0.148 0.000 1.165 47 W HN 0.613 nan 8.180 nan 0.000 0.603 48 I N 2.261 123.000 120.570 0.283 0.000 2.533 48 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 48 I C 0.658 176.869 176.117 0.157 0.000 1.109 48 I CA 0.535 61.937 61.300 0.170 0.000 1.412 48 I CB 0.193 38.241 38.000 0.080 0.000 1.396 48 I HN 0.114 nan 8.210 nan 0.000 0.543 49 S N 4.811 120.619 115.700 0.179 0.000 2.519 49 S HA 0.577 5.047 4.470 -0.000 0.000 0.309 49 S C -0.639 174.075 174.600 0.189 0.000 1.100 49 S CA -0.444 57.889 58.200 0.221 0.000 1.059 49 S CB 1.108 64.480 63.200 0.286 0.000 1.008 49 S HN 0.610 nan 8.310 nan 0.000 0.478 50 S N 6.122 121.954 115.700 0.220 0.000 2.776 50 S HA 0.606 5.076 4.470 -0.000 0.000 0.284 50 S C -2.955 171.781 174.600 0.227 0.000 1.160 50 S CA -1.243 57.056 58.200 0.164 0.000 1.051 50 S CB 1.268 64.507 63.200 0.064 0.000 1.037 50 S HN 0.599 nan 8.310 nan 0.000 0.485 51 P HA 0.327 nan 4.420 nan 0.000 0.276 51 P C -2.171 175.212 177.300 0.139 0.000 1.244 51 P CA -1.438 61.733 63.100 0.119 0.000 0.801 51 P CB 0.336 32.088 31.700 0.086 0.000 1.006 52 P HA -0.160 nan 4.420 nan 0.000 0.219 52 P C 0.900 178.266 177.300 0.109 0.000 1.146 52 P CA 1.536 64.707 63.100 0.118 0.000 0.808 52 P CB -0.248 31.504 31.700 0.086 0.000 0.779 53 N N -0.508 118.240 118.700 0.080 0.000 2.398 53 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 53 N C 1.453 176.987 175.510 0.040 0.000 1.122 53 N CA 0.592 53.675 53.050 0.055 0.000 0.866 53 N CB -0.812 37.695 38.487 0.034 0.000 0.970 53 N HN 0.046 nan 8.380 nan 0.000 0.462 54 G N 0.567 109.407 108.800 0.066 0.000 2.620 54 G HA2 0.010 3.970 3.960 -0.000 0.000 0.200 54 G HA3 0.010 3.970 3.960 -0.000 0.000 0.200 54 G C -0.494 174.402 174.900 -0.007 0.000 1.710 54 G CA -0.479 44.624 45.100 0.005 0.000 0.919 54 G HN 0.271 nan 8.290 nan 0.000 0.455 55 W N 1.127 122.476 121.300 0.081 0.000 2.264 55 W HA 0.504 5.164 4.660 -0.000 0.000 0.331 55 W C 0.218 176.818 176.519 0.135 0.000 1.364 55 W CA 0.064 57.472 57.345 0.105 0.000 1.253 55 W CB 0.595 30.134 29.460 0.133 0.000 1.215 55 W HN 0.216 nan 8.180 nan 0.000 0.561 56 E N 2.144 122.561 120.200 0.361 0.000 2.248 56 E HA 0.119 4.469 4.350 -0.000 0.000 0.267 56 E C -0.948 175.747 176.600 0.159 0.000 0.877 56 E CA -0.691 55.839 56.400 0.217 0.000 0.759 56 E CB 1.234 30.991 29.700 0.096 0.000 1.182 56 E HN 0.210 nan 8.360 nan 0.000 0.418 57 E N 4.308 124.529 120.200 0.035 0.000 2.223 57 E HA 0.240 4.590 4.350 -0.000 0.000 0.282 57 E C -0.791 175.686 176.600 -0.205 0.000 1.046 57 E CA -0.137 56.080 56.400 -0.305 0.000 0.857 57 E CB 0.402 29.877 29.700 -0.375 0.000 1.055 57 E HN 0.504 nan 8.360 nan 0.000 0.409 58 I N 3.174 123.603 120.570 -0.236 0.000 2.499 58 I HA 0.159 4.329 4.170 -0.000 0.000 0.288 58 I C -0.061 175.958 176.117 -0.164 0.000 1.048 58 I CA -0.651 60.563 61.300 -0.144 0.000 1.062 58 I CB 1.970 39.923 38.000 -0.078 0.000 1.238 58 I HN 0.371 nan 8.210 nan 0.000 0.426 59 S N 3.616 119.239 115.700 -0.128 0.000 2.607 59 S HA 0.989 5.459 4.470 -0.000 0.000 0.303 59 S C -0.256 174.304 174.600 -0.068 0.000 1.086 59 S CA -0.593 57.540 58.200 -0.112 0.000 0.995 59 S CB 2.486 65.618 63.200 -0.114 0.000 1.084 59 S HN 0.873 nan 8.310 nan 0.000 0.507 60 G N -0.006 108.761 108.800 -0.055 0.000 2.731 60 G HA2 0.649 4.609 3.960 -0.000 0.000 0.309 60 G HA3 0.649 4.609 3.960 -0.000 0.000 0.309 60 G C -1.979 172.907 174.900 -0.024 0.000 1.273 60 G CA -0.981 44.098 45.100 -0.035 0.000 0.798 60 G HN 0.776 nan 8.290 nan 0.000 0.509 61 L N 0.479 121.689 121.223 -0.023 0.000 2.422 61 L HA 0.390 4.730 4.340 -0.000 0.000 0.264 61 L C -0.758 176.073 176.870 -0.066 0.000 0.984 61 L CA -0.894 53.932 54.840 -0.023 0.000 0.819 61 L CB 2.651 44.719 42.059 0.015 0.000 1.330 61 L HN 0.731 nan 8.230 nan 0.000 0.410 62 D N 1.273 121.623 120.400 -0.083 0.000 2.587 62 D HA 0.237 4.877 4.640 -0.000 0.000 0.233 62 D C 0.880 177.084 176.300 -0.160 0.000 1.213 62 D CA 0.647 54.588 54.000 -0.098 0.000 0.827 62 D CB 0.728 41.490 40.800 -0.062 0.000 1.006 62 D HN 0.712 nan 8.370 nan 0.000 0.490 63 E N 0.202 120.237 120.200 -0.275 0.000 4.979 63 E HA -0.372 3.978 4.350 -0.000 0.000 0.189 63 E C 1.253 177.551 176.600 -0.503 0.000 1.006 63 E CA 1.448 57.612 56.400 -0.393 0.000 2.188 63 E CB -2.770 26.800 29.700 -0.215 0.000 1.757 63 E HN 0.382 nan 8.360 nan 0.000 0.479 64 N N -0.589 117.947 118.700 -0.273 0.000 2.461 64 N HA 0.278 5.018 4.740 -0.000 0.000 0.188 64 N C 0.152 175.668 175.510 0.010 0.000 1.134 64 N CA 0.904 53.880 53.050 -0.122 0.000 0.878 64 N CB -0.133 38.334 38.487 -0.032 0.000 0.972 64 N HN 0.859 nan 8.380 nan 0.000 0.456 65 Y N -2.413 117.880 120.300 -0.011 0.000 4.841 65 Y HA -0.283 4.267 4.550 -0.000 0.000 0.242 65 Y C 0.012 175.904 175.900 -0.013 0.000 1.002 65 Y CA 0.482 58.575 58.100 -0.012 0.000 2.011 65 Y CB -2.732 35.722 38.460 -0.010 0.000 1.554 65 Y HN -0.124 nan 8.280 nan 0.000 0.618 66 T N 2.791 117.387 114.554 0.069 0.000 2.851 66 T HA 0.317 4.667 4.350 -0.000 0.000 0.298 66 T C -2.169 172.542 174.700 0.018 0.000 0.977 66 T CA -1.098 61.026 62.100 0.040 0.000 1.126 66 T CB 1.092 69.970 68.868 0.017 0.000 0.916 66 T HN -0.153 nan 8.240 nan 0.000 0.529 67 P HA 0.156 nan 4.420 nan 0.000 0.267 67 P C -0.646 176.640 177.300 -0.023 0.000 1.209 67 P CA -0.277 62.819 63.100 -0.006 0.000 0.763 67 P CB 0.263 31.957 31.700 -0.011 0.000 0.816 68 I N 4.715 125.264 120.570 -0.036 0.000 2.330 68 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 68 I C 0.781 176.850 176.117 -0.080 0.000 1.001 68 I CA -0.393 60.879 61.300 -0.046 0.000 1.193 68 I CB 0.731 38.708 38.000 -0.039 0.000 1.345 68 I HN 0.216 nan 8.210 nan 0.000 0.461 69 R N 4.322 124.760 120.500 -0.104 0.000 2.288 69 R HA 0.533 4.873 4.340 -0.000 0.000 0.326 69 R C -0.149 176.017 176.300 -0.222 0.000 0.959 69 R CA -0.499 55.483 56.100 -0.197 0.000 0.834 69 R CB 1.902 32.067 30.300 -0.225 0.000 1.157 69 R HN 0.711 nan 8.270 nan 0.000 0.470 70 T N -0.568 113.821 114.554 -0.275 0.000 2.887 70 T HA 0.504 4.854 4.350 -0.000 0.000 0.288 70 T C -0.764 173.738 174.700 -0.330 0.000 1.021 70 T CA -0.726 61.268 62.100 -0.177 0.000 1.000 70 T CB 1.159 69.995 68.868 -0.053 0.000 1.034 70 T HN 0.345 nan 8.240 nan 0.000 0.467 71 Y N 1.059 121.359 120.300 0.000 0.000 2.335 71 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 71 Y C 0.628 176.721 175.900 0.321 0.000 0.977 71 Y CA -0.822 57.358 58.100 0.133 0.000 1.114 71 Y CB 1.793 40.298 38.460 0.074 0.000 1.182 71 Y HN 0.584 nan 8.280 nan 0.000 0.463 72 Q N 2.263 122.285 119.800 0.369 0.000 2.375 72 Q HA 0.766 5.106 4.340 -0.000 0.000 0.271 72 Q C -1.561 174.400 176.000 -0.066 0.000 1.074 72 Q CA -1.176 54.718 55.803 0.152 0.000 0.808 72 Q CB 3.615 32.383 28.738 0.049 0.000 1.327 72 Q HN 0.514 nan 8.270 nan 0.000 0.441 73 V N 0.947 120.635 119.914 -0.376 0.000 2.851 73 V HA 0.555 4.675 4.120 -0.000 0.000 0.307 73 V C -1.840 174.042 176.094 -0.353 0.000 1.129 73 V CA -0.414 61.569 62.300 -0.527 0.000 0.932 73 V CB 2.009 33.128 31.823 -1.174 0.000 1.024 73 V HN 1.002 nan 8.190 nan 0.000 0.426 74 C N 7.091 126.252 119.300 -0.231 0.000 3.354 74 C HA 0.495 4.955 4.460 -0.000 0.000 0.314 74 C C -0.530 174.393 174.990 -0.113 0.000 1.019 74 C CA -0.355 58.574 59.018 -0.148 0.000 1.293 74 C CB 0.581 28.263 27.740 -0.096 0.000 1.747 74 C HN 0.876 nan 8.230 nan 0.000 0.580 75 Q N 2.867 122.596 119.800 -0.117 0.000 2.462 75 Q HA 0.138 4.478 4.340 -0.000 0.000 0.395 75 Q C 1.209 177.175 176.000 -0.057 0.000 0.911 75 Q CA 0.014 55.770 55.803 -0.079 0.000 1.112 75 Q CB 1.152 29.842 28.738 -0.080 0.000 1.350 75 Q HN 0.884 nan 8.270 nan 0.000 0.407 76 V N -3.046 116.838 119.914 -0.050 0.000 3.380 76 V HA -0.046 4.074 4.120 -0.000 0.000 0.268 76 V C 1.593 177.673 176.094 -0.025 0.000 1.168 76 V CA 0.651 62.931 62.300 -0.034 0.000 1.156 76 V CB -0.297 31.507 31.823 -0.032 0.000 0.785 76 V HN 0.179 nan 8.190 nan 0.000 0.487 77 M N 1.414 120.998 119.600 -0.026 0.000 2.287 77 M HA 0.305 4.785 4.480 -0.000 0.000 0.266 77 M C 1.212 177.503 176.300 -0.014 0.000 1.079 77 M CA 1.107 56.396 55.300 -0.019 0.000 1.146 77 M CB -0.487 32.102 32.600 -0.019 0.000 1.374 77 M HN 0.656 nan 8.290 nan 0.000 0.435 78 E N 1.898 122.089 120.200 -0.015 0.000 2.175 78 E HA 0.519 4.869 4.350 -0.000 0.000 0.278 78 E C -2.626 173.970 176.600 -0.005 0.000 0.969 78 E CA -2.194 54.200 56.400 -0.009 0.000 0.796 78 E CB -0.286 29.409 29.700 -0.008 0.000 1.104 78 E HN 0.175 nan 8.360 nan 0.000 0.395 79 P HA 0.204 nan 4.420 nan 0.000 0.274 79 P C -0.651 176.656 177.300 0.012 0.000 1.246 79 P CA -0.240 62.864 63.100 0.006 0.000 0.795 79 P CB 0.211 31.916 31.700 0.008 0.000 1.006 80 N N -1.494 117.217 118.700 0.018 0.000 2.708 80 N HA -0.141 4.599 4.740 -0.000 0.000 0.255 80 N C -0.347 175.183 175.510 0.033 0.000 1.046 80 N CA 0.217 53.284 53.050 0.029 0.000 0.715 80 N CB -0.973 37.532 38.487 0.029 0.000 0.895 80 N HN 0.430 nan 8.380 nan 0.000 0.545 81 Q N 0.845 120.662 119.800 0.027 0.000 2.327 81 Q HA 0.302 4.642 4.340 -0.000 0.000 0.254 81 Q C 0.170 176.206 176.000 0.060 0.000 0.952 81 Q CA 0.184 56.003 55.803 0.026 0.000 0.884 81 Q CB 1.092 29.824 28.738 -0.010 0.000 1.224 81 Q HN 0.386 nan 8.270 nan 0.000 0.422 82 N N 2.640 121.396 118.700 0.094 0.000 2.716 82 N HA 0.101 4.841 4.740 -0.000 0.000 0.245 82 N C -1.605 174.068 175.510 0.272 0.000 1.495 82 N CA -0.185 52.974 53.050 0.182 0.000 0.759 82 N CB 0.339 38.960 38.487 0.224 0.000 1.261 82 N HN 0.328 nan 8.380 nan 0.000 0.515 83 N N 1.162 119.968 118.700 0.178 0.000 2.425 83 N HA 0.265 5.005 4.740 -0.000 0.000 0.268 83 N C -0.917 174.857 175.510 0.439 0.000 0.991 83 N CA -0.072 53.135 53.050 0.261 0.000 0.931 83 N CB 0.870 39.357 38.487 -0.000 0.000 1.130 83 N HN 0.287 nan 8.380 nan 0.000 0.493 84 W N 1.886 123.374 121.300 0.314 0.000 2.573 84 W HA 0.511 5.171 4.660 -0.000 0.000 0.326 84 W C -0.230 176.345 176.519 0.095 0.000 1.049 84 W CA -0.705 56.739 57.345 0.165 0.000 1.220 84 W CB 1.049 30.466 29.460 -0.071 0.000 1.373 84 W HN 0.242 nan 8.180 nan 0.000 0.507 85 L N 3.239 124.431 121.223 -0.052 0.000 2.381 85 L HA 0.878 5.218 4.340 -0.000 0.000 0.274 85 L C -0.293 176.516 176.870 -0.102 0.000 0.988 85 L CA -0.667 54.048 54.840 -0.207 0.000 0.824 85 L CB 1.015 42.581 42.059 -0.822 0.000 1.263 85 L HN 0.495 nan 8.230 nan 0.000 0.410 86 R N 1.968 122.423 120.500 -0.075 0.000 2.534 86 R HA 0.728 5.068 4.340 -0.000 0.000 0.301 86 R C 0.177 176.333 176.300 -0.239 0.000 0.961 86 R CA -0.071 55.935 56.100 -0.156 0.000 0.871 86 R CB 0.416 30.625 30.300 -0.152 0.000 1.170 86 R HN 0.875 nan 8.270 nan 0.000 0.446 87 T N -0.993 113.240 114.554 -0.536 0.000 2.667 87 T HA 0.420 4.770 4.350 -0.000 0.000 0.305 87 T C 0.956 175.436 174.700 -0.368 0.000 1.022 87 T CA 0.344 61.721 62.100 -1.206 0.000 0.995 87 T CB 0.139 68.299 68.868 -1.180 0.000 1.026 87 T HN 1.191 nan 8.240 nan 0.000 0.527 88 N N -1.195 117.310 118.700 -0.326 0.000 2.381 88 N HA 0.295 5.035 4.740 -0.000 0.000 0.254 88 N C -0.558 174.885 175.510 -0.111 0.000 1.264 88 N CA -0.542 52.556 53.050 0.080 0.000 0.942 88 N CB -0.112 38.501 38.487 0.209 0.000 1.190 88 N HN 0.923 nan 8.380 nan 0.000 0.495 89 W N 0.457 121.525 121.300 -0.387 0.000 2.322 89 W HA 0.435 5.095 4.660 -0.000 0.000 0.328 89 W C -0.668 175.589 176.519 -0.437 0.000 1.395 89 W CA 0.039 56.987 57.345 -0.661 0.000 1.267 89 W CB -0.028 29.110 29.460 -0.536 0.000 1.259 89 W HN 0.535 nan 8.180 nan 0.000 0.560 90 I N 7.183 127.009 120.570 -1.240 0.000 2.355 90 I HA 0.145 4.315 4.170 -0.000 0.000 0.288 90 I C 0.326 175.529 176.117 -1.524 0.000 0.999 90 I CA -0.833 59.768 61.300 -1.165 0.000 1.163 90 I CB 1.013 38.278 38.000 -1.227 0.000 1.316 90 I HN 0.404 nan 8.210 nan 0.000 0.454 91 S N 4.744 119.747 115.700 -1.161 0.000 2.564 91 S HA 0.144 4.614 4.470 -0.000 0.000 0.278 91 S C 0.931 175.331 174.600 -0.334 0.000 1.333 91 S CA -0.724 56.978 58.200 -0.830 0.000 1.048 91 S CB 1.063 64.079 63.200 -0.306 0.000 0.900 91 S HN 0.843 nan 8.310 nan 0.000 0.505 92 K N 2.131 122.431 120.400 -0.166 0.000 2.365 92 K HA 0.283 4.603 4.320 -0.000 0.000 0.197 92 K C 1.323 177.886 176.600 -0.061 0.000 1.042 92 K CA 0.355 56.626 56.287 -0.026 0.000 0.987 92 K CB -0.891 31.585 32.500 -0.040 0.000 0.779 92 K HN 0.989 nan 8.250 nan 0.000 0.484 93 G N 1.236 110.010 108.800 -0.043 0.000 2.591 93 G HA2 -0.497 3.463 3.960 -0.000 0.000 0.298 93 G HA3 -0.497 3.463 3.960 -0.000 0.000 0.298 93 G C 0.500 175.342 174.900 -0.096 0.000 1.195 93 G CA 0.428 45.521 45.100 -0.012 0.000 0.989 93 G HN 0.659 nan 8.290 nan 0.000 0.551 94 N N 0.687 119.293 118.700 -0.157 0.000 2.376 94 N HA 0.772 5.512 4.740 -0.000 0.000 0.249 94 N C 0.429 175.579 175.510 -0.600 0.000 1.140 94 N CA 1.320 54.226 53.050 -0.241 0.000 0.870 94 N CB 0.444 38.891 38.487 -0.067 0.000 1.124 94 N HN 1.843 nan 8.380 nan 0.000 0.505 95 A N -0.215 122.155 122.820 -0.751 0.000 2.331 95 A HA 0.568 4.888 4.320 -0.000 0.000 0.283 95 A C 0.701 178.037 177.584 -0.414 0.000 1.142 95 A CA -0.330 51.176 52.037 -0.884 0.000 0.812 95 A CB 0.746 19.330 19.000 -0.695 0.000 1.074 95 A HN 0.422 nan 8.150 nan 0.000 0.497 96 Q N 1.308 120.920 119.800 -0.313 0.000 2.093 96 Q HA 0.150 4.490 4.340 -0.000 0.000 0.234 96 Q C 0.194 176.059 176.000 -0.225 0.000 0.988 96 Q CA 0.570 56.247 55.803 -0.210 0.000 0.855 96 Q CB -0.278 28.376 28.738 -0.140 0.000 1.026 96 Q HN 0.778 nan 8.270 nan 0.000 0.506 97 R N 0.741 121.120 120.500 -0.201 0.000 2.438 97 R HA 0.405 4.744 4.340 -0.000 0.000 0.287 97 R C -0.259 175.850 176.300 -0.318 0.000 1.077 97 R CA 0.034 55.960 56.100 -0.290 0.000 1.034 97 R CB 0.444 30.561 30.300 -0.305 0.000 0.993 97 R HN 0.258 nan 8.270 nan 0.000 0.459 98 I N 3.333 123.638 120.570 -0.441 0.000 2.465 98 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 98 I C -0.668 175.122 176.117 -0.545 0.000 1.014 98 I CA -0.627 60.454 61.300 -0.365 0.000 1.093 98 I CB 1.402 39.202 38.000 -0.333 0.000 1.267 98 I HN 0.350 nan 8.210 nan 0.000 0.431 99 F N 5.210 124.927 119.950 -0.389 0.000 2.404 99 F HA 0.511 5.038 4.527 -0.000 0.000 0.339 99 F C 0.042 175.545 175.800 -0.494 0.000 1.105 99 F CA -0.739 56.945 58.000 -0.527 0.000 1.087 99 F CB 1.609 40.086 39.000 -0.872 0.000 1.143 99 F HN -0.009 nan 8.300 nan 0.000 0.491 100 V N 2.806 122.691 119.914 -0.049 0.000 2.376 100 V HA 0.264 4.384 4.120 -0.000 0.000 0.287 100 V C -0.393 175.823 176.094 0.202 0.000 1.015 100 V CA -0.892 61.458 62.300 0.083 0.000 0.834 100 V CB 1.367 33.238 31.823 0.081 0.000 1.001 100 V HN 0.726 nan 8.190 nan 0.000 0.428 101 E N 5.212 125.606 120.200 0.323 0.000 2.134 101 E HA 0.571 4.921 4.350 -0.000 0.000 0.278 101 E C -1.433 175.356 176.600 0.316 0.000 0.959 101 E CA -0.564 56.037 56.400 0.334 0.000 0.783 101 E CB 1.260 31.193 29.700 0.388 0.000 1.095 101 E HN 0.617 nan 8.360 nan 0.000 0.399 102 L N 4.666 126.087 121.223 0.330 0.000 2.313 102 L HA 0.483 4.823 4.340 -0.000 0.000 0.283 102 L C -0.185 176.946 176.870 0.434 0.000 1.013 102 L CA -0.762 54.319 54.840 0.401 0.000 0.816 102 L CB 1.538 43.891 42.059 0.489 0.000 1.236 102 L HN 0.344 nan 8.230 nan 0.000 0.419 103 K N 4.547 125.156 120.400 0.349 0.000 2.244 103 K HA 0.746 5.066 4.320 -0.000 0.000 0.260 103 K C -1.147 175.658 176.600 0.340 0.000 0.951 103 K CA -0.487 55.938 56.287 0.230 0.000 0.826 103 K CB 1.964 34.530 32.500 0.111 0.000 1.108 103 K HN 0.431 nan 8.250 nan 0.000 0.433 104 F N -1.872 118.151 119.950 0.121 0.000 2.693 104 F HA 0.428 4.955 4.527 -0.000 0.000 0.309 104 F C -0.655 175.216 175.800 0.117 0.000 1.129 104 F CA -1.179 56.895 58.000 0.122 0.000 0.948 104 F CB 1.110 40.220 39.000 0.183 0.000 1.315 104 F HN 0.379 nan 8.300 nan 0.000 0.447 105 T N 0.917 115.613 114.554 0.237 0.000 2.895 105 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 105 T C -1.478 173.423 174.700 0.334 0.000 1.014 105 T CA -0.670 61.534 62.100 0.174 0.000 1.037 105 T CB 1.785 70.722 68.868 0.114 0.000 1.006 105 T HN 1.053 nan 8.240 nan 0.000 0.468 106 L N 1.906 123.324 121.223 0.324 0.000 2.596 106 L HA 0.462 4.802 4.340 -0.000 0.000 0.265 106 L C -0.300 176.776 176.870 0.342 0.000 0.962 106 L CA -0.634 54.425 54.840 0.367 0.000 0.891 106 L CB 1.728 44.108 42.059 0.533 0.000 1.248 106 L HN 0.761 nan 8.230 nan 0.000 0.410 107 R N 1.850 122.455 120.500 0.175 0.000 2.594 107 R HA 0.158 4.498 4.340 -0.000 0.000 0.272 107 R C -0.561 175.637 176.300 -0.170 0.000 1.074 107 R CA -0.435 55.684 56.100 0.032 0.000 1.105 107 R CB 0.619 30.909 30.300 -0.016 0.000 1.008 107 R HN 0.639 nan 8.270 nan 0.000 0.472 108 D N 1.162 121.195 120.400 -0.612 0.000 2.383 108 D HA -0.020 4.620 4.640 -0.000 0.000 0.252 108 D C 0.591 176.664 176.300 -0.377 0.000 1.166 108 D CA -0.200 53.234 54.000 -0.943 0.000 0.879 108 D CB 0.777 40.820 40.800 -1.261 0.000 1.164 108 D HN 0.396 nan 8.370 nan 0.000 0.462 109 c N 3.477 121.933 118.600 -0.240 0.000 2.410 109 c HA -0.092 4.478 4.570 -0.000 0.000 0.281 109 c C 2.069 176.093 174.090 -0.109 0.000 1.318 109 c CA 0.179 56.437 56.329 -0.119 0.000 1.776 109 c CB -0.993 41.482 42.510 -0.058 0.000 1.942 109 c HN 0.677 nan 8.230 nan 0.000 0.508 110 N N 1.212 119.830 118.700 -0.137 0.000 2.459 110 N HA -0.077 4.663 4.740 -0.000 0.000 0.181 110 N C 1.691 177.145 175.510 -0.094 0.000 1.046 110 N CA 1.465 54.456 53.050 -0.098 0.000 0.904 110 N CB -0.274 38.160 38.487 -0.088 0.000 0.964 110 N HN 0.699 nan 8.380 nan 0.000 0.444 111 S N -0.371 115.254 115.700 -0.125 0.000 2.605 111 S HA 0.215 4.685 4.470 -0.000 0.000 0.217 111 S C 0.497 175.054 174.600 -0.071 0.000 0.958 111 S CA -0.382 57.761 58.200 -0.096 0.000 0.919 111 S CB -0.122 63.009 63.200 -0.115 0.000 0.780 111 S HN 0.058 nan 8.310 nan 0.000 0.507 112 L N 2.254 123.436 121.223 -0.068 0.000 2.322 112 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 112 L C -2.696 174.151 176.870 -0.038 0.000 1.014 112 L CA -2.381 52.429 54.840 -0.050 0.000 0.815 112 L CB 1.568 43.596 42.059 -0.050 0.000 1.247 112 L HN -0.010 nan 8.230 nan 0.000 0.421 113 P HA 0.356 nan 4.420 nan 0.000 0.279 113 P C 0.660 177.947 177.300 -0.021 0.000 1.239 113 P CA 0.108 63.194 63.100 -0.024 0.000 0.789 113 P CB 1.620 33.308 31.700 -0.020 0.000 0.933 114 G N 1.782 110.571 108.800 -0.018 0.000 3.206 114 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 114 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 114 G C 0.277 175.168 174.900 -0.015 0.000 1.350 114 G CA 0.627 45.718 45.100 -0.015 0.000 0.836 114 G HN 1.031 nan 8.290 nan 0.000 0.548 120 K N 2.776 123.198 120.400 0.036 0.000 2.340 120 K HA 0.549 4.869 4.320 -0.000 0.000 0.244 120 K C -0.299 176.359 176.600 0.098 0.000 0.973 120 K CA -0.448 55.876 56.287 0.063 0.000 0.828 120 K CB 2.061 34.599 32.500 0.064 0.000 1.226 120 K HN 0.663 nan 8.250 nan 0.000 0.437 121 E N 0.767 121.046 120.200 0.132 0.000 2.685 121 E HA 0.054 4.404 4.350 -0.000 0.000 0.208 121 E C -0.755 175.971 176.600 0.209 0.000 0.996 121 E CA -0.135 56.390 56.400 0.208 0.000 1.054 121 E CB 1.047 30.912 29.700 0.276 0.000 1.075 121 E HN 0.627 nan 8.360 nan 0.000 0.460 122 T N -2.100 112.551 114.554 0.162 0.000 2.865 122 T HA 0.711 5.061 4.350 -0.000 0.000 0.294 122 T C -0.641 174.168 174.700 0.181 0.000 1.119 122 T CA -0.976 61.189 62.100 0.109 0.000 1.007 122 T CB 1.429 70.312 68.868 0.025 0.000 1.225 122 T HN 0.099 nan 8.240 nan 0.000 0.515 123 F N -1.010 118.929 119.950 -0.019 0.000 2.692 123 F HA 0.797 5.324 4.527 -0.000 0.000 0.320 123 F C -1.322 174.462 175.800 -0.027 0.000 1.123 123 F CA -1.305 56.691 58.000 -0.007 0.000 0.961 123 F CB 1.130 40.148 39.000 0.031 0.000 1.383 123 F HN 0.490 nan 8.300 nan 0.000 0.483 124 N N 1.381 120.180 118.700 0.166 0.000 2.405 124 N HA 0.537 5.277 4.740 -0.000 0.000 0.299 124 N C -1.836 173.702 175.510 0.046 0.000 1.075 124 N CA -0.449 52.577 53.050 -0.041 0.000 0.884 124 N CB 2.281 40.764 38.487 -0.006 0.000 1.194 124 N HN 0.763 nan 8.380 nan 0.000 0.491 125 L N 2.737 123.854 121.223 -0.178 0.000 2.305 125 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 125 L C -1.575 175.172 176.870 -0.207 0.000 1.013 125 L CA -0.430 54.363 54.840 -0.079 0.000 0.819 125 L CB 0.397 42.435 42.059 -0.036 0.000 1.227 125 L HN 0.410 nan 8.230 nan 0.000 0.417 126 Y N 4.284 124.561 120.300 -0.038 0.000 2.598 126 Y HA 0.673 5.223 4.550 -0.000 0.000 0.340 126 Y C -0.724 175.379 175.900 0.338 0.000 1.038 126 Y CA -0.409 57.793 58.100 0.171 0.000 1.100 126 Y CB 1.932 40.520 38.460 0.213 0.000 1.281 126 Y HN 0.611 nan 8.280 nan 0.000 0.488 127 Y N -0.624 119.953 120.300 0.462 0.000 2.588 127 Y HA 0.716 5.266 4.550 -0.000 0.000 0.343 127 Y C -2.287 173.823 175.900 0.349 0.000 1.065 127 Y CA -1.757 56.589 58.100 0.411 0.000 1.038 127 Y CB 1.922 40.493 38.460 0.185 0.000 1.297 127 Y HN 0.558 nan 8.280 nan 0.000 0.467 128 Y N 2.555 122.831 120.300 -0.041 0.000 2.330 128 Y HA 0.338 4.888 4.550 -0.000 0.000 0.324 128 Y C -1.404 174.510 175.900 0.023 0.000 1.093 128 Y CA -1.179 56.703 58.100 -0.363 0.000 1.103 128 Y CB 1.586 39.465 38.460 -0.968 0.000 1.183 128 Y HN 0.794 nan 8.280 nan 0.000 0.433 129 E N 3.576 123.521 120.200 -0.425 0.000 2.200 129 E HA 0.506 4.856 4.350 -0.000 0.000 0.283 129 E C -0.976 175.333 176.600 -0.485 0.000 1.015 129 E CA -0.793 55.466 56.400 -0.235 0.000 0.819 129 E CB 2.005 31.665 29.700 -0.066 0.000 1.081 129 E HN 0.506 nan 8.360 nan 0.000 0.397 130 T N 1.949 116.405 114.554 -0.162 0.000 2.912 130 T HA 0.107 4.457 4.350 -0.000 0.000 0.299 130 T C 0.077 174.848 174.700 0.117 0.000 1.052 130 T CA -0.688 61.369 62.100 -0.072 0.000 0.996 130 T CB 1.557 70.430 68.868 0.009 0.000 1.070 130 T HN 0.437 nan 8.240 nan 0.000 0.465 131 D N 1.981 122.346 120.400 -0.057 0.000 2.182 131 D HA 0.023 4.663 4.640 -0.000 0.000 0.201 131 D C 0.052 176.039 176.300 -0.522 0.000 0.986 131 D CA 1.706 55.530 54.000 -0.293 0.000 0.847 131 D CB 0.121 40.609 40.800 -0.519 0.000 0.942 131 D HN 0.562 nan 8.370 nan 0.000 0.467 132 Y N 0.503 120.704 120.300 -0.165 0.000 2.630 132 Y HA 0.163 4.713 4.550 -0.000 0.000 0.337 132 Y C 0.851 176.050 175.900 -1.168 0.000 1.051 132 Y CA -1.524 56.252 58.100 -0.540 0.000 1.121 132 Y CB 0.941 39.212 38.460 -0.314 0.000 1.299 132 Y HN -0.204 nan 8.280 nan 0.000 0.498 133 D N -0.728 118.978 120.400 -1.156 0.000 2.349 133 D HA -0.025 4.615 4.640 -0.000 0.000 0.239 133 D C -0.012 175.954 176.300 -0.556 0.000 1.315 133 D CA -0.120 53.099 54.000 -1.303 0.000 0.937 133 D CB -0.084 40.328 40.800 -0.647 0.000 1.133 133 D HN 0.595 nan 8.370 nan 0.000 0.489 134 T N -3.174 111.259 114.554 -0.200 0.000 2.777 134 T HA 0.270 4.620 4.350 -0.000 0.000 0.273 134 T C 0.567 175.355 174.700 0.147 0.000 1.016 134 T CA -0.148 62.030 62.100 0.130 0.000 1.156 134 T CB -0.340 68.642 68.868 0.190 0.000 1.019 134 T HN 0.611 nan 8.240 nan 0.000 0.503 135 G N 2.083 111.063 108.800 0.300 0.000 2.422 135 G HA2 0.566 4.526 3.960 -0.000 0.000 0.317 135 G HA3 0.566 4.526 3.960 -0.000 0.000 0.317 135 G C 0.887 175.875 174.900 0.147 0.000 1.210 135 G CA -0.419 44.786 45.100 0.175 0.000 0.930 135 G HN 0.997 nan 8.290 nan 0.000 0.468 136 R N 2.379 122.934 120.500 0.091 0.000 2.140 136 R HA -0.183 4.157 4.340 -0.000 0.000 0.250 136 R C 1.217 177.530 176.300 0.020 0.000 1.150 136 R CA 1.805 57.945 56.100 0.067 0.000 0.966 136 R CB -1.152 29.176 30.300 0.048 0.000 0.869 136 R HN 0.621 nan 8.270 nan 0.000 0.445 137 N N 0.449 119.144 118.700 -0.008 0.000 2.529 137 N HA 0.307 5.047 4.740 -0.000 0.000 0.278 137 N C -0.500 174.941 175.510 -0.115 0.000 1.146 137 N CA -0.586 52.430 53.050 -0.056 0.000 0.980 137 N CB 0.863 39.318 38.487 -0.054 0.000 1.124 137 N HN 0.493 nan 8.380 nan 0.000 0.458 138 I N -1.030 119.446 120.570 -0.155 0.000 2.405 138 I HA 0.488 4.658 4.170 -0.000 0.000 0.280 138 I C 0.547 176.527 176.117 -0.229 0.000 1.027 138 I CA -1.179 60.004 61.300 -0.196 0.000 1.161 138 I CB 1.054 38.917 38.000 -0.229 0.000 1.300 138 I HN 0.267 nan 8.210 nan 0.000 0.463 139 R N 4.088 124.451 120.500 -0.228 0.000 2.357 139 R HA 0.098 4.438 4.340 -0.000 0.000 0.330 139 R C 0.995 177.109 176.300 -0.310 0.000 1.102 139 R CA 0.008 55.946 56.100 -0.270 0.000 0.974 139 R CB -0.211 29.928 30.300 -0.268 0.000 1.002 139 R HN 0.862 nan 8.270 nan 0.000 0.463 140 E N 1.772 121.676 120.200 -0.492 0.000 2.147 140 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 140 E C 0.579 176.874 176.600 -0.509 0.000 1.005 140 E CA 2.132 58.023 56.400 -0.848 0.000 0.810 140 E CB 0.193 29.338 29.700 -0.925 0.000 0.736 140 E HN 0.750 nan 8.360 nan 0.000 0.460 141 N N -0.360 118.163 118.700 -0.295 0.000 2.398 141 N HA 0.047 4.787 4.740 -0.000 0.000 0.188 141 N C 1.326 176.763 175.510 -0.121 0.000 1.122 141 N CA 0.096 53.050 53.050 -0.162 0.000 0.866 141 N CB 0.114 38.525 38.487 -0.127 0.000 0.970 141 N HN 0.175 nan 8.380 nan 0.000 0.462 142 L N -0.580 120.519 121.223 -0.206 0.000 2.592 142 L HA 0.151 4.491 4.340 -0.000 0.000 0.227 142 L C -0.297 176.409 176.870 -0.272 0.000 1.127 142 L CA -0.008 54.643 54.840 -0.315 0.000 0.884 142 L CB -0.117 41.526 42.059 -0.694 0.000 1.065 142 L HN 0.081 nan 8.230 nan 0.000 0.457 143 Y N -0.079 120.127 120.300 -0.156 0.000 2.316 143 Y HA 0.223 4.773 4.550 -0.000 0.000 0.331 143 Y C 0.314 176.324 175.900 0.184 0.000 1.083 143 Y CA -0.358 57.769 58.100 0.044 0.000 1.206 143 Y CB 1.097 39.609 38.460 0.086 0.000 1.195 143 Y HN -0.330 nan 8.280 nan 0.000 0.497 144 V N 5.006 125.025 119.914 0.176 0.000 2.407 144 V HA 0.170 4.290 4.120 -0.000 0.000 0.278 144 V C 0.076 176.315 176.094 0.240 0.000 1.037 144 V CA -1.388 60.977 62.300 0.108 0.000 0.900 144 V CB 1.201 32.912 31.823 -0.187 0.000 0.983 144 V HN 0.605 nan 8.190 nan 0.000 0.459 145 K N 3.738 124.234 120.400 0.160 0.000 2.412 145 K HA 0.269 4.589 4.320 -0.000 0.000 0.281 145 K C 0.580 177.158 176.600 -0.037 0.000 1.027 145 K CA -0.107 56.047 56.287 -0.221 0.000 0.989 145 K CB 0.627 32.913 32.500 -0.356 0.000 0.935 145 K HN 0.590 nan 8.250 nan 0.000 0.475 146 I N 1.644 122.174 120.570 -0.066 0.000 2.364 146 I HA 0.013 4.182 4.170 -0.000 0.000 0.241 146 I C 0.494 176.548 176.117 -0.106 0.000 1.082 146 I CA 0.556 61.836 61.300 -0.033 0.000 1.401 146 I CB 0.123 38.091 38.000 -0.054 0.000 1.126 146 I HN 0.703 nan 8.210 nan 0.000 0.429 147 D N -1.488 118.811 120.400 -0.168 0.000 2.710 147 D HA 0.178 4.818 4.640 -0.000 0.000 0.276 147 D C -1.127 175.044 176.300 -0.215 0.000 1.267 147 D CA -0.363 53.541 54.000 -0.159 0.000 0.772 147 D CB 1.494 42.224 40.800 -0.117 0.000 1.299 147 D HN -0.206 nan 8.370 nan 0.000 0.421 148 T N 1.567 116.014 114.554 -0.180 0.000 2.851 148 T HA 0.414 4.764 4.350 -0.000 0.000 0.298 148 T C 0.125 174.673 174.700 -0.254 0.000 0.977 148 T CA -0.347 61.631 62.100 -0.204 0.000 1.126 148 T CB 0.241 69.036 68.868 -0.123 0.000 0.916 148 T HN 0.154 nan 8.240 nan 0.000 0.529 149 I N 3.071 123.367 120.570 -0.457 0.000 2.330 149 I HA 0.538 4.708 4.170 -0.000 0.000 0.289 149 I C 0.436 176.319 176.117 -0.391 0.000 1.001 149 I CA -0.875 60.093 61.300 -0.553 0.000 1.193 149 I CB 0.459 37.754 38.000 -1.174 0.000 1.345 149 I HN 0.639 nan 8.210 nan 0.000 0.461 150 A N 5.064 127.838 122.820 -0.078 0.000 2.337 150 A HA 0.890 5.210 4.320 -0.000 0.000 0.331 150 A C 0.106 177.842 177.584 0.254 0.000 1.137 150 A CA -0.575 51.504 52.037 0.070 0.000 0.807 150 A CB 1.357 20.378 19.000 0.035 0.000 1.250 150 A HN 0.795 nan 8.150 nan 0.000 0.468 151 A N 1.047 124.027 122.820 0.267 0.000 2.332 151 A HA 0.503 4.823 4.320 -0.000 0.000 0.258 151 A C -0.140 177.391 177.584 -0.087 0.000 1.087 151 A CA -0.420 51.707 52.037 0.150 0.000 0.802 151 A CB -0.182 18.907 19.000 0.149 0.000 1.042 151 A HN 0.821 nan 8.150 nan 0.000 0.489 152 D N 0.263 120.538 120.400 -0.209 0.000 2.443 152 D HA 0.120 4.760 4.640 -0.000 0.000 0.234 152 D C 1.349 177.409 176.300 -0.400 0.000 1.172 152 D CA 0.916 54.765 54.000 -0.251 0.000 0.878 152 D CB 0.522 41.173 40.800 -0.249 0.000 1.204 152 D HN 0.714 nan 8.370 nan 0.000 0.453 153 E N -0.100 119.946 120.200 -0.256 0.000 2.268 153 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 153 E C 0.389 176.821 176.600 -0.281 0.000 0.995 153 E CA 1.031 57.298 56.400 -0.222 0.000 0.836 153 E CB -0.185 29.467 29.700 -0.080 0.000 0.763 153 E HN 0.357 nan 8.360 nan 0.000 0.491 154 S N -0.169 115.359 115.700 -0.288 0.000 2.462 154 S HA 0.532 5.002 4.470 -0.000 0.000 0.294 154 S C -0.051 174.353 174.600 -0.326 0.000 1.144 154 S CA -0.830 57.259 58.200 -0.185 0.000 1.088 154 S CB 0.186 63.341 63.200 -0.075 0.000 1.009 154 S HN 0.185 nan 8.310 nan 0.000 0.484 155 F N 2.109 122.062 119.950 0.005 0.000 2.727 155 F HA 0.356 4.883 4.527 0.000 0.000 0.302 155 F C 1.874 177.673 175.800 -0.003 0.000 1.097 155 F CA 0.929 58.932 58.000 0.005 0.000 1.330 155 F CB -0.732 38.277 39.000 0.015 0.000 1.084 155 F HN 0.940 nan 8.300 nan 0.000 0.578 164 K N 2.303 122.706 120.400 0.004 0.000 2.098 164 K HA 0.401 4.721 4.320 -0.000 0.000 0.244 164 K C 0.596 177.207 176.600 0.018 0.000 1.014 164 K CA -0.639 55.652 56.287 0.007 0.000 0.917 164 K CB 0.949 33.449 32.500 -0.001 0.000 1.072 164 K HN 0.092 nan 8.250 nan 0.000 0.477 165 M N -0.629 118.987 119.600 0.026 0.000 2.227 165 M HA 0.288 4.768 4.480 -0.000 0.000 0.316 165 M C 0.034 176.355 176.300 0.034 0.000 1.144 165 M CA -0.479 54.850 55.300 0.049 0.000 1.121 165 M CB 0.415 33.054 32.600 0.064 0.000 1.440 165 M HN 0.391 nan 8.290 nan 0.000 0.473 166 K N 2.327 122.755 120.400 0.048 0.000 2.416 166 K HA 0.334 4.654 4.320 -0.000 0.000 0.283 166 K C -0.918 175.655 176.600 -0.045 0.000 1.037 166 K CA -0.352 55.926 56.287 -0.014 0.000 0.995 166 K CB -0.226 32.243 32.500 -0.051 0.000 0.938 166 K HN 0.647 nan 8.250 nan 0.000 0.475 167 L N 3.501 124.678 121.223 -0.076 0.000 2.261 167 L HA 0.273 4.613 4.340 -0.000 0.000 0.289 167 L C -0.447 176.298 176.870 -0.208 0.000 1.059 167 L CA -0.562 54.208 54.840 -0.117 0.000 0.816 167 L CB 0.705 42.720 42.059 -0.072 0.000 1.191 167 L HN 0.742 nan 8.230 nan 0.000 0.431 168 N N 3.386 121.845 118.700 -0.401 0.000 2.499 168 N HA 0.342 5.082 4.740 -0.000 0.000 0.281 168 N C -0.721 174.499 175.510 -0.483 0.000 1.098 168 N CA -0.204 52.503 53.050 -0.571 0.000 0.979 168 N CB 1.277 39.109 38.487 -1.092 0.000 1.121 168 N HN 0.556 nan 8.380 nan 0.000 0.466 169 T N 1.688 116.104 114.554 -0.229 0.000 2.840 169 T HA 0.309 4.659 4.350 -0.000 0.000 0.287 169 T C -0.556 174.178 174.700 0.057 0.000 0.991 169 T CA -0.700 61.374 62.100 -0.044 0.000 0.964 169 T CB 1.700 70.562 68.868 -0.010 0.000 0.954 169 T HN 0.271 nan 8.240 nan 0.000 0.438 170 E N 2.235 122.557 120.200 0.203 0.000 2.234 170 E HA 0.573 4.923 4.350 -0.000 0.000 0.266 170 E C -1.077 175.646 176.600 0.204 0.000 0.877 170 E CA -0.651 55.876 56.400 0.212 0.000 0.758 170 E CB 2.803 32.684 29.700 0.302 0.000 1.170 170 E HN 0.323 nan 8.360 nan 0.000 0.415 171 V N 3.451 123.459 119.914 0.157 0.000 2.604 171 V HA 0.544 4.664 4.120 -0.000 0.000 0.305 171 V C -0.194 175.979 176.094 0.132 0.000 1.043 171 V CA -0.893 61.513 62.300 0.176 0.000 0.888 171 V CB 1.954 33.895 31.823 0.197 0.000 0.995 171 V HN 0.432 nan 8.190 nan 0.000 0.429 172 R N 2.302 122.864 120.500 0.104 0.000 2.686 172 R HA 0.517 4.857 4.340 -0.000 0.000 0.286 172 R C -0.706 175.549 176.300 -0.076 0.000 0.969 172 R CA -0.715 55.392 56.100 0.012 0.000 0.898 172 R CB 2.405 32.680 30.300 -0.040 0.000 1.183 172 R HN 0.874 nan 8.270 nan 0.000 0.456 173 E N 3.765 123.856 120.200 -0.182 0.000 2.134 173 E HA 0.427 4.777 4.350 -0.000 0.000 0.278 173 E C -0.387 175.971 176.600 -0.403 0.000 0.959 173 E CA -0.515 55.609 56.400 -0.460 0.000 0.783 173 E CB 0.814 30.187 29.700 -0.546 0.000 1.095 173 E HN 0.544 nan 8.360 nan 0.000 0.399 174 I N 0.951 121.231 120.570 -0.482 0.000 3.067 174 I HA 0.921 5.091 4.170 -0.000 0.000 0.312 174 I C 0.382 176.216 176.117 -0.471 0.000 1.073 174 I CA -0.496 60.513 61.300 -0.486 0.000 1.016 174 I CB 1.964 39.562 38.000 -0.670 0.000 1.227 174 I HN 0.738 nan 8.210 nan 0.000 0.456 175 G N 2.552 111.104 108.800 -0.413 0.000 2.610 175 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.304 175 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.304 175 G C -3.099 171.658 174.900 -0.238 0.000 1.309 175 G CA -0.840 44.060 45.100 -0.334 0.000 0.906 175 G HN 0.711 nan 8.290 nan 0.000 0.521 176 P HA 0.511 nan 4.420 nan 0.000 0.271 176 P C 0.215 177.405 177.300 -0.182 0.000 1.216 176 P CA -0.338 62.643 63.100 -0.199 0.000 0.776 176 P CB 0.468 32.076 31.700 -0.153 0.000 0.881 177 L N 1.259 122.358 121.223 -0.207 0.000 2.399 177 L HA 0.239 4.579 4.340 -0.000 0.000 0.266 177 L C 1.591 178.392 176.870 -0.115 0.000 1.114 177 L CA -0.231 54.511 54.840 -0.163 0.000 0.804 177 L CB 0.945 42.875 42.059 -0.214 0.000 1.146 177 L HN 0.439 nan 8.230 nan 0.000 0.451 178 S N -0.290 115.360 115.700 -0.084 0.000 2.439 178 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 178 S C 0.685 175.244 174.600 -0.069 0.000 1.029 178 S CA 0.018 58.175 58.200 -0.071 0.000 0.946 178 S CB 0.009 63.174 63.200 -0.058 0.000 0.797 178 S HN 0.444 nan 8.310 nan 0.000 0.504 179 K N 1.719 122.078 120.400 -0.069 0.000 2.154 179 K HA 0.379 4.699 4.320 -0.000 0.000 0.264 179 K C 0.971 177.550 176.600 -0.036 0.000 1.008 179 K CA -0.401 55.850 56.287 -0.061 0.000 0.937 179 K CB 0.506 32.965 32.500 -0.067 0.000 1.002 179 K HN -0.123 nan 8.250 nan 0.000 0.469 180 K N 0.436 120.823 120.400 -0.022 0.000 2.283 180 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 180 K C 0.804 177.445 176.600 0.067 0.000 1.048 180 K CA 0.810 57.111 56.287 0.023 0.000 0.948 180 K CB 0.097 32.605 32.500 0.013 0.000 0.742 180 K HN 0.775 nan 8.250 nan 0.000 0.458 181 G N 0.246 109.114 108.800 0.113 0.000 2.721 181 G HA2 0.585 4.545 3.960 -0.000 0.000 0.296 181 G HA3 0.585 4.545 3.960 -0.000 0.000 0.296 181 G C -1.519 173.342 174.900 -0.064 0.000 1.383 181 G CA -0.858 44.081 45.100 -0.268 0.000 0.788 181 G HN 0.107 nan 8.290 nan 0.000 0.500 182 F N -2.385 117.164 119.950 -0.668 0.000 2.719 182 F HA 0.714 5.241 4.527 -0.000 0.000 0.309 182 F C -2.070 173.532 175.800 -0.330 0.000 1.138 182 F CA -1.786 56.024 58.000 -0.316 0.000 0.943 182 F CB 1.120 40.048 39.000 -0.120 0.000 1.304 182 F HN 0.502 nan 8.300 nan 0.000 0.445 183 Y N 2.200 122.547 120.300 0.080 0.000 2.352 183 Y HA 0.699 5.249 4.550 -0.000 0.000 0.326 183 Y C -0.203 175.826 175.900 0.215 0.000 1.166 183 Y CA -0.802 57.341 58.100 0.072 0.000 1.182 183 Y CB 1.745 40.384 38.460 0.298 0.000 1.216 183 Y HN 0.507 nan 8.280 nan 0.000 0.474 184 L N 2.752 124.068 121.223 0.154 0.000 2.325 184 L HA 0.844 5.183 4.340 -0.000 0.000 0.278 184 L C -0.508 176.173 176.870 -0.316 0.000 1.023 184 L CA -0.829 54.005 54.840 -0.011 0.000 0.811 184 L CB 1.642 43.592 42.059 -0.182 0.000 1.249 184 L HN 0.713 nan 8.230 nan 0.000 0.431 185 A N 2.605 125.149 122.820 -0.460 0.000 2.475 185 A HA 0.864 5.184 4.320 -0.000 0.000 0.301 185 A C -1.502 175.583 177.584 -0.831 0.000 1.059 185 A CA -0.382 51.294 52.037 -0.603 0.000 0.710 185 A CB 1.180 19.948 19.000 -0.388 0.000 1.288 185 A HN 0.478 nan 8.150 nan 0.000 0.408 186 F N 0.690 120.500 119.950 -0.233 0.000 2.507 186 F HA 0.555 5.082 4.527 -0.000 0.000 0.328 186 F C 0.252 175.877 175.800 -0.291 0.000 1.136 186 F CA -0.346 57.524 58.000 -0.216 0.000 0.930 186 F CB 2.215 40.933 39.000 -0.471 0.000 1.166 186 F HN 0.619 nan 8.300 nan 0.000 0.436 187 Q N 2.979 122.748 119.800 -0.051 0.000 2.333 187 Q HA 0.257 4.597 4.340 -0.000 0.000 0.265 187 Q C -1.655 174.419 176.000 0.123 0.000 0.989 187 Q CA -0.736 54.870 55.803 -0.328 0.000 0.842 187 Q CB 1.823 30.034 28.738 -0.879 0.000 1.262 187 Q HN 0.755 nan 8.270 nan 0.000 0.451 188 D N 2.518 123.027 120.400 0.180 0.000 2.249 188 D HA 0.198 4.838 4.640 -0.000 0.000 0.246 188 D C 0.288 176.601 176.300 0.022 0.000 1.114 188 D CA -0.491 53.553 54.000 0.073 0.000 0.854 188 D CB 1.447 42.120 40.800 -0.211 0.000 1.132 188 D HN 0.334 nan 8.370 nan 0.000 0.461 189 V N 1.424 121.366 119.914 0.046 0.000 3.121 189 V HA 0.638 4.758 4.120 -0.000 0.000 0.344 189 V C 0.824 176.934 176.094 0.026 0.000 1.390 189 V CA 0.009 62.336 62.300 0.045 0.000 1.177 189 V CB -0.124 31.739 31.823 0.067 0.000 1.163 189 V HN 0.804 nan 8.190 nan 0.000 0.484 190 G N -0.426 108.372 108.800 -0.004 0.000 2.610 190 G HA2 0.419 4.379 3.960 -0.000 0.000 0.136 190 G HA3 0.419 4.379 3.960 -0.000 0.000 0.136 190 G C -0.241 174.653 174.900 -0.011 0.000 1.070 190 G CA 0.022 45.113 45.100 -0.015 0.000 0.812 190 G HN 1.508 nan 8.290 nan 0.000 0.495 191 A N -0.831 121.969 122.820 -0.033 0.000 2.469 191 A HA 0.792 5.112 4.320 -0.000 0.000 0.299 191 A C 0.253 177.800 177.584 -0.061 0.000 1.098 191 A CA -0.099 51.935 52.037 -0.006 0.000 0.737 191 A CB 1.751 20.791 19.000 0.067 0.000 1.312 191 A HN 1.686 nan 8.150 nan 0.000 0.414 192 C N 3.066 122.354 119.300 -0.019 0.000 2.116 192 C HA 0.679 5.139 4.460 -0.000 0.000 0.367 192 C C -0.466 174.526 174.990 0.003 0.000 1.039 192 C CA -0.388 58.608 59.018 -0.036 0.000 1.465 192 C CB -3.027 24.703 27.740 -0.017 0.000 1.783 192 C HN 0.460 nan 8.230 nan 0.000 0.470 193 I N 4.489 125.018 120.570 -0.067 0.000 2.530 193 I HA 0.621 4.791 4.170 -0.000 0.000 0.297 193 I C 0.238 176.365 176.117 0.018 0.000 1.011 193 I CA -0.384 60.916 61.300 0.001 0.000 1.107 193 I CB 1.809 39.749 38.000 -0.100 0.000 1.285 193 I HN 0.563 nan 8.210 nan 0.000 0.436 194 A N 5.857 128.754 122.820 0.129 0.000 2.323 194 A HA 0.609 4.929 4.320 -0.000 0.000 0.305 194 A C -1.000 176.709 177.584 0.208 0.000 1.275 194 A CA -0.474 51.652 52.037 0.148 0.000 0.804 194 A CB 0.765 19.826 19.000 0.102 0.000 1.152 194 A HN 0.607 nan 8.150 nan 0.000 0.487 195 L N 4.280 125.634 121.223 0.219 0.000 2.325 195 L HA 0.345 4.685 4.340 -0.000 0.000 0.284 195 L C 0.502 177.448 176.870 0.128 0.000 1.089 195 L CA 0.560 55.474 54.840 0.124 0.000 0.836 195 L CB 0.984 42.961 42.059 -0.137 0.000 1.184 195 L HN 0.438 nan 8.230 nan 0.000 0.444 196 V N 2.721 122.720 119.914 0.142 0.000 3.263 196 V HA 0.257 4.377 4.120 -0.000 0.000 0.248 196 V C 0.712 176.858 176.094 0.087 0.000 1.145 196 V CA 0.818 63.174 62.300 0.094 0.000 1.107 196 V CB 0.323 32.195 31.823 0.083 0.000 0.797 196 V HN 0.803 nan 8.190 nan 0.000 0.467 197 S N -0.442 115.333 115.700 0.125 0.000 2.543 197 S HA 0.635 5.105 4.470 -0.000 0.000 0.273 197 S C -1.487 173.228 174.600 0.192 0.000 1.152 197 S CA -0.399 57.883 58.200 0.137 0.000 0.910 197 S CB 1.965 65.233 63.200 0.112 0.000 1.105 197 S HN -0.078 nan 8.310 nan 0.000 0.465 198 V N 5.098 125.156 119.914 0.241 0.000 2.443 198 V HA 0.575 4.695 4.120 -0.000 0.000 0.293 198 V C -0.584 175.692 176.094 0.304 0.000 1.021 198 V CA -0.670 61.817 62.300 0.312 0.000 0.848 198 V CB 1.642 33.727 31.823 0.437 0.000 0.998 198 V HN 0.820 nan 8.190 nan 0.000 0.424 199 K N 3.444 124.028 120.400 0.306 0.000 2.345 199 K HA 0.822 5.142 4.320 -0.000 0.000 0.255 199 K C -1.447 175.405 176.600 0.419 0.000 0.934 199 K CA -0.716 55.768 56.287 0.328 0.000 0.801 199 K CB 2.774 35.437 32.500 0.272 0.000 1.137 199 K HN 0.446 nan 8.250 nan 0.000 0.424 200 V N 4.081 124.222 119.914 0.378 0.000 2.444 200 V HA 0.531 4.651 4.120 -0.000 0.000 0.294 200 V C -1.227 175.084 176.094 0.362 0.000 1.022 200 V CA -0.864 61.613 62.300 0.295 0.000 0.850 200 V CB 0.559 32.514 31.823 0.221 0.000 0.992 200 V HN 0.802 nan 8.190 nan 0.000 0.426 201 Y N 3.716 124.138 120.300 0.203 0.000 2.592 201 Y HA 0.816 5.366 4.550 -0.000 0.000 0.334 201 Y C -1.156 174.917 175.900 0.287 0.000 1.136 201 Y CA -1.719 56.479 58.100 0.163 0.000 1.042 201 Y CB 1.231 39.729 38.460 0.064 0.000 1.325 201 Y HN 0.668 nan 8.280 nan 0.000 0.457 202 Y N -0.519 119.929 120.300 0.247 0.000 2.659 202 Y HA 0.776 5.326 4.550 -0.000 0.000 0.333 202 Y C -0.484 175.563 175.900 0.246 0.000 1.064 202 Y CA -1.752 56.477 58.100 0.215 0.000 1.141 202 Y CB 2.104 40.618 38.460 0.091 0.000 1.316 202 Y HN 0.606 nan 8.280 nan 0.000 0.509 203 K N 1.174 121.791 120.400 0.362 0.000 2.618 203 K HA 0.262 4.582 4.320 -0.000 0.000 0.207 203 K C -0.888 175.825 176.600 0.188 0.000 1.058 203 K CA -0.409 55.996 56.287 0.198 0.000 1.086 203 K CB 0.180 32.803 32.500 0.205 0.000 0.827 203 K HN 0.643 nan 8.250 nan 0.000 0.481 204 K N 0.000 120.588 120.400 0.313 0.000 2.780 204 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 204 K CA 0.000 56.451 56.287 0.273 0.000 0.838 204 K CB 0.000 32.588 32.500 0.146 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543