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 1iko_1_P DATA FIRST_RESID 30 DATA SEQUENCE SIVLEPIYWN SSNSKFLPGQ GLVLYPQIGD KLDIIcPKVD SKTVGQYEYY DATA SEQUENCE KVYMVDKDQA DRcTIKKENT PLLNcARPDQ DVKFTIKFQE FSPNLWGLEF DATA SEQUENCE QKNKDYYIIS TSNGSLEGLD NQEGGVcQTR AMKILMKVGQ D 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.589 174.600 -0.019 0.000 1.055 30 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 30 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 31 I N -0.648 119.910 120.570 -0.020 0.000 2.785 31 I HA 0.651 4.821 4.170 0.000 0.000 0.293 31 I C -1.524 174.584 176.117 -0.015 0.000 1.446 31 I CA -1.096 60.192 61.300 -0.021 0.000 1.028 31 I CB 2.156 40.139 38.000 -0.029 0.000 1.349 31 I HN -0.136 nan 8.210 nan 0.000 0.438 32 V N 6.147 126.055 119.914 -0.011 0.000 2.353 32 V HA 0.325 4.445 4.120 0.000 0.000 0.264 32 V C 0.596 176.688 176.094 -0.004 0.000 1.049 32 V CA -0.333 61.964 62.300 -0.005 0.000 0.896 32 V CB 0.648 32.466 31.823 -0.009 0.000 1.025 32 V HN 0.524 nan 8.190 nan 0.000 0.475 33 L N 3.769 124.993 121.223 0.001 0.000 2.473 33 L HA 0.215 4.555 4.340 0.000 0.000 0.268 33 L C 0.885 177.758 176.870 0.006 0.000 1.215 33 L CA -0.202 54.636 54.840 -0.003 0.000 0.823 33 L CB 0.257 42.313 42.059 -0.005 0.000 1.099 33 L HN 0.591 nan 8.230 nan 0.000 0.483 34 E N 2.668 122.873 120.200 0.007 0.000 2.414 34 E HA 0.061 4.411 4.350 0.000 0.000 0.263 34 E C -2.118 174.494 176.600 0.020 0.000 1.000 34 E CA -1.368 55.044 56.400 0.021 0.000 0.914 34 E CB -0.080 29.636 29.700 0.026 0.000 0.948 34 E HN 0.339 nan 8.360 nan 0.000 0.444 35 P HA 0.057 nan 4.420 nan 0.000 0.272 35 P C -0.527 176.756 177.300 -0.027 0.000 1.223 35 P CA 0.198 63.269 63.100 -0.047 0.000 0.784 35 P CB 0.732 32.347 31.700 -0.142 0.000 0.923 36 I N 2.475 123.018 120.570 -0.045 0.000 2.328 36 I HA 0.196 4.366 4.170 0.000 0.000 0.287 36 I C -0.069 176.076 176.117 0.045 0.000 1.012 36 I CA -0.873 60.453 61.300 0.044 0.000 1.195 36 I CB 0.462 38.526 38.000 0.106 0.000 1.350 36 I HN 0.253 nan 8.210 nan 0.000 0.464 37 Y N 5.567 125.955 120.300 0.146 0.000 2.486 37 Y HA 0.029 4.580 4.550 0.000 0.000 0.348 37 Y C 0.254 176.327 175.900 0.288 0.000 1.000 37 Y CA -0.076 58.138 58.100 0.189 0.000 1.253 37 Y CB 0.595 39.127 38.460 0.120 0.000 1.140 37 Y HN 0.584 nan 8.280 nan 0.000 0.526 38 W N 8.132 129.560 121.300 0.213 0.000 1.836 38 W HA 0.130 4.790 4.660 0.000 0.000 0.449 38 W C -0.976 175.565 176.519 0.037 0.000 0.787 38 W CA -0.223 57.202 57.345 0.134 0.000 1.729 38 W CB -0.295 29.174 29.460 0.015 0.000 1.802 38 W HN 0.782 nan 8.180 nan 0.000 0.257 39 N N -0.318 118.366 118.700 -0.027 0.000 2.610 39 N HA 0.161 4.901 4.740 0.000 0.000 0.264 39 N C 0.281 175.726 175.510 -0.108 0.000 1.348 39 N CA -0.268 52.788 53.050 0.010 0.000 0.819 39 N CB 0.962 39.565 38.487 0.194 0.000 1.521 39 N HN -0.084 nan 8.380 nan 0.000 0.497 40 S N -0.855 114.839 115.700 -0.009 0.000 2.500 40 S HA -0.146 4.324 4.470 0.000 0.000 0.239 40 S C 1.149 175.749 174.600 0.001 0.000 0.989 40 S CA 0.978 59.155 58.200 -0.038 0.000 0.951 40 S CB -0.841 62.393 63.200 0.056 0.000 0.759 40 S HN 0.773 nan 8.310 nan 0.000 0.523 41 S N 0.623 116.346 115.700 0.037 0.000 2.577 41 S HA 0.217 4.687 4.470 0.000 0.000 0.219 41 S C 0.265 174.896 174.600 0.052 0.000 0.962 41 S CA -0.593 57.630 58.200 0.039 0.000 0.921 41 S CB -0.536 62.685 63.200 0.036 0.000 0.789 41 S HN 0.410 nan 8.310 nan 0.000 0.497 42 N N 2.725 121.481 118.700 0.094 0.000 2.408 42 N HA 0.172 4.912 4.740 0.000 0.000 0.257 42 N C 0.955 176.551 175.510 0.143 0.000 1.064 42 N CA 0.331 53.460 53.050 0.131 0.000 0.952 42 N CB 1.511 40.139 38.487 0.235 0.000 1.093 42 N HN 0.338 nan 8.380 nan 0.000 0.490 43 S N 3.113 118.849 115.700 0.059 0.000 2.555 43 S HA -0.005 4.466 4.470 0.000 0.000 0.230 43 S C 1.257 175.856 174.600 -0.001 0.000 0.978 43 S CA 0.498 58.721 58.200 0.040 0.000 0.934 43 S CB -0.064 63.145 63.200 0.015 0.000 0.766 43 S HN 0.576 nan 8.310 nan 0.000 0.533 44 K N 0.176 120.526 120.400 -0.083 0.000 2.283 44 K HA 0.074 4.395 4.320 0.000 0.000 0.202 44 K C -0.610 175.822 176.600 -0.280 0.000 1.048 44 K CA 0.565 56.725 56.287 -0.212 0.000 0.948 44 K CB -0.188 32.117 32.500 -0.325 0.000 0.742 44 K HN 0.426 nan 8.250 nan 0.000 0.458 45 F N 1.829 121.742 119.950 -0.062 0.000 2.439 45 F HA 0.157 4.684 4.527 0.000 0.000 0.356 45 F C 0.421 176.192 175.800 -0.048 0.000 1.161 45 F CA -0.514 57.438 58.000 -0.080 0.000 1.151 45 F CB 0.046 38.951 39.000 -0.159 0.000 1.222 45 F HN -0.168 nan 8.300 nan 0.000 0.558 46 L N 5.579 126.863 121.223 0.102 0.000 2.439 46 L HA 0.214 4.555 4.340 0.000 0.000 0.269 46 L C -1.985 174.929 176.870 0.074 0.000 1.179 46 L CA -1.873 53.008 54.840 0.069 0.000 0.828 46 L CB 0.275 42.362 42.059 0.047 0.000 1.106 46 L HN 0.295 nan 8.230 nan 0.000 0.467 47 P HA -0.001 nan 4.420 nan 0.000 0.265 47 P C 0.743 178.069 177.300 0.043 0.000 1.193 47 P CA 1.106 64.230 63.100 0.041 0.000 0.765 47 P CB 0.850 32.568 31.700 0.030 0.000 0.823 48 G N 3.100 111.924 108.800 0.040 0.000 3.163 48 G HA2 -0.392 3.568 3.960 0.000 0.000 0.227 48 G HA3 -0.392 3.568 3.960 0.000 0.000 0.227 48 G C 1.145 176.079 174.900 0.056 0.000 1.300 48 G CA 0.514 45.639 45.100 0.042 0.000 0.867 48 G HN 0.569 nan 8.290 nan 0.000 0.533 49 Q N 0.792 120.630 119.800 0.064 0.000 2.302 49 Q HA 0.387 4.727 4.340 0.000 0.000 0.202 49 Q C 1.783 177.846 176.000 0.105 0.000 0.936 49 Q CA 0.921 56.770 55.803 0.077 0.000 0.886 49 Q CB 0.345 29.122 28.738 0.066 0.000 0.986 49 Q HN 1.785 nan 8.270 nan 0.000 0.487 50 G N 1.389 110.265 108.800 0.125 0.000 2.542 50 G HA2 -0.257 3.703 3.960 0.000 0.000 0.235 50 G HA3 -0.257 3.703 3.960 0.000 0.000 0.235 50 G C -1.109 173.874 174.900 0.138 0.000 1.286 50 G CA -0.271 44.955 45.100 0.209 0.000 0.904 50 G HN 0.199 nan 8.290 nan 0.000 0.577 51 L N -0.158 121.137 121.223 0.120 0.000 2.317 51 L HA 0.811 5.151 4.340 0.000 0.000 0.281 51 L C -0.004 176.864 176.870 -0.004 0.000 1.024 51 L CA -0.844 53.966 54.840 -0.050 0.000 0.810 51 L CB 1.913 43.792 42.059 -0.301 0.000 1.240 51 L HN 0.855 nan 8.230 nan 0.000 0.427 52 V N 6.233 126.129 119.914 -0.030 0.000 2.487 52 V HA 0.562 4.682 4.120 0.000 0.000 0.298 52 V C -0.182 175.840 176.094 -0.119 0.000 1.028 52 V CA -0.514 61.738 62.300 -0.080 0.000 0.860 52 V CB 1.638 33.434 31.823 -0.045 0.000 0.991 52 V HN 0.687 nan 8.190 nan 0.000 0.427 53 L N 3.912 124.975 121.223 -0.265 0.000 2.309 53 L HA 0.621 4.961 4.340 0.000 0.000 0.261 53 L C -1.385 175.153 176.870 -0.553 0.000 1.021 53 L CA -0.796 53.906 54.840 -0.230 0.000 0.823 53 L CB 2.469 44.448 42.059 -0.134 0.000 1.366 53 L HN 0.561 nan 8.230 nan 0.000 0.423 54 Y N 0.998 121.209 120.300 -0.149 0.000 2.470 54 Y HA 0.266 4.816 4.550 0.000 0.000 0.352 54 Y C -2.257 173.482 175.900 -0.268 0.000 0.967 54 Y CA -2.070 55.928 58.100 -0.170 0.000 1.121 54 Y CB 0.125 38.516 38.460 -0.115 0.000 1.149 54 Y HN 0.255 nan 8.280 nan 0.000 0.641 55 P HA 0.113 nan 4.420 nan 0.000 0.274 55 P C -0.489 176.514 177.300 -0.494 0.000 1.231 55 P CA -0.172 62.534 63.100 -0.657 0.000 0.790 55 P CB 1.430 32.147 31.700 -1.639 0.000 0.951 56 Q N 0.997 120.573 119.800 -0.374 0.000 2.257 56 Q HA 0.403 4.743 4.340 0.000 0.000 0.262 56 Q C 0.249 176.140 176.000 -0.180 0.000 0.997 56 Q CA -1.162 54.515 55.803 -0.209 0.000 0.873 56 Q CB 0.996 29.662 28.738 -0.119 0.000 1.312 56 Q HN 0.405 nan 8.270 nan 0.000 0.450 57 I N 1.428 121.943 120.570 -0.091 0.000 2.821 57 I HA -0.008 4.163 4.170 0.000 0.000 0.294 57 I C 1.423 177.526 176.117 -0.022 0.000 1.210 57 I CA 1.609 62.889 61.300 -0.033 0.000 1.430 57 I CB -0.686 37.302 38.000 -0.021 0.000 1.356 57 I HN 0.974 nan 8.210 nan 0.000 0.563 58 G N 5.236 114.043 108.800 0.011 0.000 2.238 58 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 58 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 58 G C 0.168 175.080 174.900 0.020 0.000 0.996 58 G CA -0.323 44.782 45.100 0.009 0.000 0.632 58 G HN 0.519 nan 8.290 nan 0.000 0.503 59 D N 0.921 121.338 120.400 0.028 0.000 2.377 59 D HA 0.613 5.253 4.640 0.000 0.000 0.245 59 D C 0.610 177.018 176.300 0.181 0.000 1.196 59 D CA 0.344 54.371 54.000 0.045 0.000 0.962 59 D CB 0.727 41.484 40.800 -0.071 0.000 1.127 59 D HN 0.382 nan 8.370 nan 0.000 0.471 60 K N -0.200 120.275 120.400 0.125 0.000 2.435 60 K HA 0.674 4.994 4.320 0.000 0.000 0.251 60 K C -1.310 175.352 176.600 0.104 0.000 0.954 60 K CA -0.944 55.386 56.287 0.072 0.000 0.820 60 K CB 2.427 34.911 32.500 -0.027 0.000 1.292 60 K HN 0.160 nan 8.250 nan 0.000 0.436 61 L N 1.402 122.648 121.223 0.039 0.000 2.543 61 L HA 0.403 4.743 4.340 0.000 0.000 0.265 61 L C -1.883 174.958 176.870 -0.048 0.000 0.945 61 L CA -0.375 54.499 54.840 0.055 0.000 0.869 61 L CB 1.935 44.129 42.059 0.224 0.000 1.294 61 L HN 0.483 nan 8.230 nan 0.000 0.405 62 D N 4.917 125.285 120.400 -0.053 0.000 2.175 62 D HA 0.555 5.195 4.640 0.000 0.000 0.248 62 D C -0.417 175.858 176.300 -0.043 0.000 1.047 62 D CA 0.350 54.301 54.000 -0.082 0.000 0.883 62 D CB 2.083 42.819 40.800 -0.107 0.000 1.180 62 D HN 0.463 nan 8.370 nan 0.000 0.438 63 I N 2.640 123.213 120.570 0.005 0.000 2.389 63 I HA 0.334 4.504 4.170 0.000 0.000 0.288 63 I C -0.248 175.874 176.117 0.009 0.000 0.999 63 I CA -0.625 60.712 61.300 0.060 0.000 1.129 63 I CB 1.250 39.324 38.000 0.123 0.000 1.288 63 I HN 0.096 nan 8.210 nan 0.000 0.444 64 I N 5.359 125.893 120.570 -0.060 0.000 2.339 64 I HA 0.296 4.466 4.170 0.000 0.000 0.290 64 I C 0.116 176.284 176.117 0.086 0.000 0.994 64 I CA -0.505 60.743 61.300 -0.087 0.000 1.191 64 I CB 1.541 39.296 38.000 -0.409 0.000 1.343 64 I HN 0.558 nan 8.210 nan 0.000 0.458 65 c N 7.095 125.752 118.600 0.096 0.000 2.703 65 c HA 0.152 4.722 4.570 0.000 0.000 0.411 65 c C -1.857 172.345 174.090 0.188 0.000 1.290 65 c CA -0.556 55.865 56.329 0.153 0.000 2.054 65 c CB -0.554 41.999 42.510 0.072 0.000 2.732 65 c HN 0.478 nan 8.230 nan 0.000 0.650 66 P HA 0.138 nan 4.420 nan 0.000 0.265 66 P C -0.691 176.657 177.300 0.080 0.000 1.193 66 P CA 0.381 63.600 63.100 0.198 0.000 0.765 66 P CB 0.272 32.109 31.700 0.227 0.000 0.823 67 K N 2.782 123.232 120.400 0.083 0.000 2.507 67 K HA 0.459 4.779 4.320 0.000 0.000 0.252 67 K C -1.240 175.380 176.600 0.033 0.000 0.943 67 K CA -0.911 55.389 56.287 0.022 0.000 0.808 67 K CB 1.482 34.011 32.500 0.049 0.000 1.142 67 K HN 0.273 nan 8.250 nan 0.000 0.426 68 V N 1.361 121.283 119.914 0.013 0.000 2.459 68 V HA 0.540 4.660 4.120 0.000 0.000 0.295 68 V C -0.520 175.617 176.094 0.071 0.000 1.029 68 V CA -0.429 61.914 62.300 0.073 0.000 0.874 68 V CB 1.309 33.229 31.823 0.162 0.000 0.985 68 V HN 0.973 nan 8.190 nan 0.000 0.438 69 D N 3.937 124.375 120.400 0.062 0.000 3.506 69 D HA 0.339 4.979 4.640 0.000 0.000 0.184 69 D C 1.073 177.405 176.300 0.053 0.000 1.138 69 D CA 0.636 54.669 54.000 0.054 0.000 1.427 69 D CB 0.240 41.062 40.800 0.037 0.000 1.012 69 D HN 0.427 nan 8.370 nan 0.000 0.177 70 S N -1.921 113.802 115.700 0.038 0.000 2.549 70 S HA 0.191 4.661 4.470 0.000 0.000 0.225 70 S C 1.145 175.759 174.600 0.024 0.000 1.039 70 S CA -0.252 57.966 58.200 0.030 0.000 0.942 70 S CB 0.694 63.909 63.200 0.025 0.000 0.881 70 S HN 0.299 nan 8.310 nan 0.000 0.503 71 K N 2.487 122.900 120.400 0.022 0.000 2.387 71 K HA 0.108 4.428 4.320 0.000 0.000 0.203 71 K C -0.414 176.195 176.600 0.014 0.000 1.030 71 K CA 0.196 56.492 56.287 0.015 0.000 1.099 71 K CB 0.575 33.082 32.500 0.012 0.000 0.863 71 K HN 0.338 nan 8.250 nan 0.000 0.529 72 T N -1.045 113.523 114.554 0.022 0.000 2.809 72 T HA 0.409 4.759 4.350 0.000 0.000 0.296 72 T C -0.212 174.508 174.700 0.033 0.000 1.015 72 T CA -0.782 61.331 62.100 0.022 0.000 0.954 72 T CB 1.401 70.287 68.868 0.029 0.000 0.950 72 T HN -0.195 nan 8.240 nan 0.000 0.450 73 V N 3.297 123.226 119.914 0.026 0.000 2.546 73 V HA 0.880 5.000 4.120 0.000 0.000 0.284 73 V C 1.043 177.160 176.094 0.040 0.000 1.050 73 V CA 0.359 62.677 62.300 0.030 0.000 0.981 73 V CB 0.601 32.436 31.823 0.019 0.000 0.990 73 V HN 1.453 nan 8.190 nan 0.000 0.474 74 G N 3.421 112.250 108.800 0.048 0.000 2.352 74 G HA2 0.267 4.227 3.960 0.000 0.000 0.302 74 G HA3 0.267 4.227 3.960 0.000 0.000 0.302 74 G C -1.782 173.163 174.900 0.076 0.000 1.370 74 G CA -0.810 44.325 45.100 0.059 0.000 0.918 74 G HN 0.422 nan 8.290 nan 0.000 0.610 75 Q N -0.501 119.348 119.800 0.081 0.000 2.221 75 Q HA 0.425 4.765 4.340 0.000 0.000 0.242 75 Q C -0.456 175.661 176.000 0.196 0.000 0.940 75 Q CA -0.655 55.201 55.803 0.088 0.000 0.896 75 Q CB 0.882 29.655 28.738 0.058 0.000 1.226 75 Q HN 0.504 nan 8.270 nan 0.000 0.463 76 Y N 1.056 121.351 120.300 -0.008 0.000 2.717 76 Y HA -0.033 4.517 4.550 0.000 0.000 0.330 76 Y C 0.606 176.449 175.900 -0.095 0.000 1.217 76 Y CA 0.491 58.533 58.100 -0.096 0.000 1.506 76 Y CB 0.178 38.572 38.460 -0.111 0.000 1.268 76 Y HN 0.396 nan 8.280 nan 0.000 0.561 77 E N 2.773 122.927 120.200 -0.077 0.000 2.210 77 E HA 0.342 4.692 4.350 0.000 0.000 0.266 77 E C -1.633 174.753 176.600 -0.358 0.000 0.883 77 E CA -0.713 55.612 56.400 -0.125 0.000 0.761 77 E CB 1.353 31.076 29.700 0.038 0.000 1.156 77 E HN 0.412 nan 8.360 nan 0.000 0.412 78 Y N 1.799 121.855 120.300 -0.406 0.000 2.364 78 Y HA 0.472 5.022 4.550 0.000 0.000 0.340 78 Y C -0.843 174.735 175.900 -0.537 0.000 0.975 78 Y CA -0.634 57.280 58.100 -0.310 0.000 1.089 78 Y CB 1.159 39.521 38.460 -0.164 0.000 1.192 78 Y HN 0.425 nan 8.280 nan 0.000 0.454 79 Y N 0.472 120.889 120.300 0.195 0.000 2.552 79 Y HA 0.462 5.012 4.550 0.000 0.000 0.337 79 Y C -0.663 175.242 175.900 0.008 0.000 1.094 79 Y CA -1.636 56.548 58.100 0.140 0.000 1.028 79 Y CB 2.145 40.725 38.460 0.199 0.000 1.321 79 Y HN 0.320 nan 8.280 nan 0.000 0.456 80 K N 1.972 122.473 120.400 0.168 0.000 2.274 80 K HA 0.718 5.039 4.320 0.000 0.000 0.262 80 K C -1.490 175.014 176.600 -0.159 0.000 0.961 80 K CA -0.762 55.485 56.287 -0.067 0.000 0.833 80 K CB 2.001 34.490 32.500 -0.019 0.000 1.102 80 K HN 0.403 nan 8.250 nan 0.000 0.436 81 V N 4.440 124.084 119.914 -0.450 0.000 2.459 81 V HA 0.399 4.519 4.120 0.000 0.000 0.295 81 V C -1.007 174.775 176.094 -0.521 0.000 1.029 81 V CA -0.808 61.173 62.300 -0.532 0.000 0.874 81 V CB 0.649 31.942 31.823 -0.884 0.000 0.985 81 V HN 0.599 nan 8.190 nan 0.000 0.438 82 Y N 3.154 123.338 120.300 -0.193 0.000 2.524 82 Y HA 0.682 5.232 4.550 0.000 0.000 0.344 82 Y C 0.110 175.982 175.900 -0.046 0.000 1.012 82 Y CA -1.081 56.952 58.100 -0.111 0.000 1.068 82 Y CB 2.071 40.499 38.460 -0.053 0.000 1.249 82 Y HN 0.621 nan 8.280 nan 0.000 0.468 83 M N 4.151 123.840 119.600 0.148 0.000 2.188 83 M HA 0.631 5.111 4.480 0.000 0.000 0.357 83 M C -1.123 175.287 176.300 0.182 0.000 1.204 83 M CA -0.435 54.964 55.300 0.165 0.000 1.095 83 M CB 0.421 33.095 32.600 0.123 0.000 1.604 83 M HN 0.501 nan 8.290 nan 0.000 0.464 84 V N 1.670 121.705 119.914 0.202 0.000 3.156 84 V HA 0.841 4.961 4.120 0.000 0.000 0.310 84 V C -1.144 175.032 176.094 0.136 0.000 1.234 84 V CA -0.979 61.397 62.300 0.128 0.000 1.065 84 V CB 1.875 33.736 31.823 0.063 0.000 1.088 84 V HN 0.910 nan 8.190 nan 0.000 0.451 85 D N -0.307 120.104 120.400 0.019 0.000 2.348 85 D HA 0.288 4.928 4.640 0.000 0.000 0.249 85 D C 0.953 177.048 176.300 -0.342 0.000 1.110 85 D CA -0.197 53.772 54.000 -0.050 0.000 0.967 85 D CB 1.322 42.091 40.800 -0.051 0.000 1.139 85 D HN 0.811 nan 8.370 nan 0.000 0.466 86 K N 0.200 120.245 120.400 -0.592 0.000 2.034 86 K HA -0.345 3.975 4.320 0.000 0.000 0.214 86 K C 1.387 177.684 176.600 -0.505 0.000 1.051 86 K CA 2.219 57.891 56.287 -1.025 0.000 0.931 86 K CB -0.315 31.879 32.500 -0.509 0.000 0.715 86 K HN 0.615 nan 8.250 nan 0.000 0.446 87 D N -0.075 120.163 120.400 -0.270 0.000 2.116 87 D HA -0.205 4.435 4.640 0.000 0.000 0.193 87 D C 1.955 178.168 176.300 -0.144 0.000 0.998 87 D CA 1.707 55.610 54.000 -0.163 0.000 0.836 87 D CB 0.028 40.765 40.800 -0.105 0.000 0.951 87 D HN 0.364 nan 8.370 nan 0.000 0.449 88 Q N -0.461 119.254 119.800 -0.142 0.000 2.124 88 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 88 Q C 2.257 178.204 176.000 -0.088 0.000 0.977 88 Q CA 1.323 57.066 55.803 -0.100 0.000 0.850 88 Q CB -0.174 28.515 28.738 -0.083 0.000 0.901 88 Q HN 0.411 nan 8.270 nan 0.000 0.429 89 A N 1.412 124.148 122.820 -0.141 0.000 1.873 89 A HA -0.217 4.104 4.320 0.000 0.000 0.215 89 A C 1.633 179.189 177.584 -0.046 0.000 1.186 89 A CA 1.709 53.705 52.037 -0.069 0.000 0.616 89 A CB -0.440 18.489 19.000 -0.119 0.000 0.823 89 A HN 0.235 nan 8.150 nan 0.000 0.442 90 D N -0.312 120.029 120.400 -0.098 0.000 2.123 90 D HA -0.125 4.515 4.640 0.000 0.000 0.196 90 D C 1.900 178.183 176.300 -0.028 0.000 0.992 90 D CA 1.219 55.189 54.000 -0.050 0.000 0.833 90 D CB -0.273 40.487 40.800 -0.067 0.000 0.954 90 D HN 0.489 nan 8.370 nan 0.000 0.455 91 R N -0.624 119.852 120.500 -0.040 0.000 2.317 91 R HA 0.189 4.529 4.340 0.000 0.000 0.208 91 R C 0.346 176.636 176.300 -0.016 0.000 0.914 91 R CA -0.088 55.997 56.100 -0.026 0.000 1.060 91 R CB 0.032 30.311 30.300 -0.035 0.000 1.015 91 R HN -0.026 nan 8.270 nan 0.000 0.498 92 c N 2.505 121.100 118.600 -0.008 0.000 3.514 92 c HA -0.129 4.441 4.570 0.000 0.000 0.286 92 c C 0.653 174.739 174.090 -0.008 0.000 1.302 92 c CA 1.005 57.340 56.329 0.009 0.000 2.239 92 c CB -2.656 39.869 42.510 0.025 0.000 1.429 92 c HN 0.673 nan 8.230 nan 0.000 0.565 93 T N -1.555 112.979 114.554 -0.033 0.000 2.900 93 T HA 0.829 5.179 4.350 0.000 0.000 0.303 93 T C -0.677 173.962 174.700 -0.102 0.000 1.142 93 T CA -0.682 61.383 62.100 -0.057 0.000 1.007 93 T CB 2.237 71.073 68.868 -0.053 0.000 1.156 93 T HN 1.093 nan 8.240 nan 0.000 0.490 94 I N -1.306 119.173 120.570 -0.153 0.000 2.647 94 I HA 0.775 4.945 4.170 0.000 0.000 0.295 94 I C -0.676 175.321 176.117 -0.201 0.000 1.078 94 I CA -1.211 59.935 61.300 -0.256 0.000 1.048 94 I CB 2.310 39.989 38.000 -0.534 0.000 1.239 94 I HN 0.432 nan 8.210 nan 0.000 0.421 95 K N 2.661 122.956 120.400 -0.174 0.000 2.144 95 K HA 0.477 4.797 4.320 0.000 0.000 0.270 95 K C 1.024 177.554 176.600 -0.117 0.000 1.005 95 K CA -0.060 56.159 56.287 -0.113 0.000 0.932 95 K CB 1.383 33.838 32.500 -0.075 0.000 1.021 95 K HN 0.838 nan 8.250 nan 0.000 0.462 96 K N 1.194 121.549 120.400 -0.074 0.000 2.585 96 K HA -0.146 4.174 4.320 0.000 0.000 0.194 96 K C 1.544 178.130 176.600 -0.023 0.000 1.037 96 K CA 1.870 58.128 56.287 -0.049 0.000 0.964 96 K CB -0.789 nan 32.500 nan 0.000 0.787 96 K HN 0.801 nan 8.250 nan 0.000 0.488 97 E N -0.338 119.847 120.200 -0.026 0.000 2.447 97 E HA -0.017 4.333 4.350 0.000 0.000 0.195 97 E C -0.313 176.298 176.600 0.017 0.000 1.028 97 E CA -0.297 56.102 56.400 -0.002 0.000 0.876 97 E CB -0.246 29.451 29.700 -0.004 0.000 0.885 97 E HN 0.540 nan 8.360 nan 0.000 0.500 98 N N 1.237 119.934 118.700 -0.003 0.000 2.518 98 N HA 0.064 4.805 4.740 0.000 0.000 0.266 98 N C -0.960 174.685 175.510 0.225 0.000 1.196 98 N CA 0.517 53.602 53.050 0.057 0.000 0.947 98 N CB 1.411 39.830 38.487 -0.113 0.000 1.098 98 N HN -0.026 nan 8.380 nan 0.000 0.450 99 T N 1.826 116.535 114.554 0.259 0.000 2.824 99 T HA 0.471 4.821 4.350 0.000 0.000 0.282 99 T C -2.715 171.976 174.700 -0.015 0.000 0.993 99 T CA -2.209 59.991 62.100 0.167 0.000 0.967 99 T CB 0.752 69.642 68.868 0.037 0.000 0.960 99 T HN 0.199 nan 8.240 nan 0.000 0.441 100 P HA 0.086 nan 4.420 nan 0.000 0.265 100 P C 0.632 177.603 177.300 -0.548 0.000 1.193 100 P CA -0.355 62.189 63.100 -0.927 0.000 0.765 100 P CB 0.336 31.554 31.700 -0.803 0.000 0.823 101 L N 1.754 122.631 121.223 -0.578 0.000 2.477 101 L HA 0.380 4.721 4.340 0.000 0.000 0.220 101 L C 0.328 176.750 176.870 -0.746 0.000 1.106 101 L CA 0.848 55.271 54.840 -0.694 0.000 0.851 101 L CB -0.897 40.714 42.059 -0.746 0.000 0.994 101 L HN 0.165 nan 8.230 nan 0.000 0.462 102 L N 0.804 121.694 121.223 -0.555 0.000 2.476 102 L HA 0.483 4.823 4.340 0.000 0.000 0.269 102 L C -1.183 175.491 176.870 -0.328 0.000 0.965 102 L CA -0.476 54.131 54.840 -0.388 0.000 0.845 102 L CB 1.561 43.421 42.059 -0.331 0.000 1.259 102 L HN 0.267 nan 8.230 nan 0.000 0.403 103 N N 4.370 122.938 118.700 -0.221 0.000 2.707 103 N HA 0.287 5.027 4.740 0.000 0.000 0.235 103 N C -1.127 174.339 175.510 -0.073 0.000 1.028 103 N CA -0.542 52.417 53.050 -0.150 0.000 0.906 103 N CB 0.528 38.932 38.487 -0.138 0.000 1.131 103 N HN 0.664 nan 8.380 nan 0.000 0.509 104 c N 3.473 122.056 118.600 -0.028 0.000 2.305 104 c HA 0.379 4.949 4.570 0.000 0.000 0.378 104 c C 1.366 175.462 174.090 0.009 0.000 1.047 104 c CA -0.430 55.905 56.329 0.009 0.000 1.385 104 c CB -1.493 41.080 42.510 0.106 0.000 1.825 104 c HN 0.769 nan 8.230 nan 0.000 0.508 105 A N 2.938 125.751 122.820 -0.011 0.000 2.571 105 A HA 0.298 4.618 4.320 0.000 0.000 0.274 105 A C 0.784 178.333 177.584 -0.058 0.000 1.196 105 A CA -0.213 51.852 52.037 0.047 0.000 0.957 105 A CB 0.112 19.164 19.000 0.088 0.000 1.150 105 A HN 0.778 nan 8.150 nan 0.000 0.539 106 R N 0.677 121.083 120.500 -0.156 0.000 2.681 106 R HA 0.198 4.538 4.340 0.000 0.000 0.277 106 R C -2.132 173.977 176.300 -0.318 0.000 1.563 106 R CA -1.430 54.550 56.100 -0.199 0.000 1.673 106 R CB 1.008 31.242 30.300 -0.110 0.000 1.258 106 R HN 0.168 nan 8.270 nan 0.000 0.650 107 P HA -0.196 nan 4.420 nan 0.000 0.224 107 P C 0.049 177.008 177.300 -0.568 0.000 1.142 107 P CA 1.399 64.100 63.100 -0.665 0.000 0.778 107 P CB 0.322 31.347 31.700 -1.126 0.000 0.764 108 D N -2.391 117.703 120.400 -0.509 0.000 2.402 108 D HA 0.079 4.719 4.640 0.000 0.000 0.216 108 D C 0.546 176.776 176.300 -0.118 0.000 1.128 108 D CA 0.004 53.848 54.000 -0.260 0.000 0.833 108 D CB 0.166 40.857 40.800 -0.182 0.000 0.971 108 D HN 0.116 nan 8.370 nan 0.000 0.503 109 Q N -0.025 119.706 119.800 -0.115 0.000 2.687 109 Q HA 0.280 4.620 4.340 0.000 0.000 0.305 109 Q C -1.092 174.887 176.000 -0.035 0.000 1.006 109 Q CA -0.556 55.214 55.803 -0.056 0.000 0.763 109 Q CB 1.061 29.768 28.738 -0.052 0.000 1.506 109 Q HN 0.065 nan 8.270 nan 0.000 0.459 110 D N 1.202 121.593 120.400 -0.014 0.000 2.316 110 D HA 0.381 5.021 4.640 0.000 0.000 0.245 110 D C -0.664 175.632 176.300 -0.006 0.000 1.171 110 D CA 0.068 54.069 54.000 0.001 0.000 0.856 110 D CB 1.284 42.089 40.800 0.009 0.000 1.090 110 D HN 0.035 nan 8.370 nan 0.000 0.476 111 V N 3.613 123.527 119.914 -0.001 0.000 2.612 111 V HA 0.349 4.469 4.120 0.000 0.000 0.301 111 V C -0.126 175.975 176.094 0.012 0.000 1.059 111 V CA -0.798 61.501 62.300 -0.001 0.000 0.886 111 V CB 2.131 33.945 31.823 -0.016 0.000 1.007 111 V HN 0.546 nan 8.190 nan 0.000 0.426 112 K N 3.756 124.169 120.400 0.021 0.000 2.533 112 K HA 0.791 5.111 4.320 0.000 0.000 0.272 112 K C -1.970 174.688 176.600 0.097 0.000 0.985 112 K CA -0.821 55.484 56.287 0.031 0.000 0.876 112 K CB 2.968 35.457 32.500 -0.017 0.000 1.452 112 K HN 0.380 nan 8.250 nan 0.000 0.439 113 F N 1.017 120.923 119.950 -0.074 0.000 2.539 113 F HA 0.384 4.911 4.527 0.000 0.000 0.318 113 F C -1.239 174.518 175.800 -0.073 0.000 1.135 113 F CA -0.288 57.669 58.000 -0.072 0.000 0.915 113 F CB 2.483 41.429 39.000 -0.089 0.000 1.176 113 F HN 0.575 nan 8.300 nan 0.000 0.440 114 T N 7.526 121.595 114.554 -0.808 0.000 2.733 114 T HA 0.475 4.825 4.350 0.000 0.000 0.294 114 T C 0.169 174.331 174.700 -0.897 0.000 0.956 114 T CA -0.222 61.506 62.100 -0.621 0.000 0.987 114 T CB 0.206 68.828 68.868 -0.410 0.000 0.920 114 T HN 0.372 nan 8.240 nan 0.000 0.470 115 I N 3.979 124.221 120.570 -0.546 0.000 2.352 115 I HA 0.249 4.419 4.170 0.000 0.000 0.290 115 I C 0.547 176.305 176.117 -0.600 0.000 1.036 115 I CA -0.350 60.640 61.300 -0.517 0.000 1.336 115 I CB 0.683 38.365 38.000 -0.530 0.000 1.407 115 I HN 0.322 nan 8.210 nan 0.000 0.497 116 K N 6.368 126.490 120.400 -0.463 0.000 2.265 116 K HA 0.372 4.692 4.320 0.000 0.000 0.267 116 K C -0.812 175.546 176.600 -0.403 0.000 0.994 116 K CA -0.488 55.603 56.287 -0.326 0.000 0.860 116 K CB 1.157 33.563 32.500 -0.157 0.000 1.099 116 K HN 0.348 nan 8.250 nan 0.000 0.448 117 F N 3.803 123.576 119.950 -0.295 0.000 2.659 117 F HA 0.028 4.555 4.527 0.000 0.000 0.360 117 F C 0.922 176.640 175.800 -0.138 0.000 1.218 117 F CA -0.344 57.368 58.000 -0.481 0.000 1.317 117 F CB -0.136 38.507 39.000 -0.596 0.000 1.697 117 F HN 0.367 nan 8.300 nan 0.000 0.637 118 Q N -0.269 119.593 119.800 0.104 0.000 2.230 118 Q HA 0.281 4.621 4.340 0.000 0.000 0.248 118 Q C 0.318 176.310 176.000 -0.013 0.000 0.915 118 Q CA -0.608 55.218 55.803 0.039 0.000 0.900 118 Q CB 1.485 30.236 28.738 0.021 0.000 1.229 118 Q HN 0.509 nan 8.270 nan 0.000 0.439 119 E N 1.101 121.159 120.200 -0.236 0.000 2.158 119 E HA 0.012 4.362 4.350 0.000 0.000 0.191 119 E C -0.541 175.618 176.600 -0.735 0.000 0.982 119 E CA 0.771 56.824 56.400 -0.579 0.000 0.823 119 E CB 0.184 29.281 29.700 -1.005 0.000 0.766 119 E HN 0.449 nan 8.360 nan 0.000 0.468 120 F N 0.048 120.012 119.950 0.023 0.000 2.493 120 F HA 0.282 4.809 4.527 0.000 0.000 0.329 120 F C 0.205 175.985 175.800 -0.032 0.000 1.126 120 F CA -1.173 56.821 58.000 -0.010 0.000 0.937 120 F CB 1.819 40.811 39.000 -0.014 0.000 1.146 120 F HN -0.312 nan 8.300 nan 0.000 0.442 121 S N 4.235 120.001 115.700 0.111 0.000 2.545 121 S HA 0.326 4.796 4.470 0.000 0.000 0.275 121 S C -1.002 173.567 174.600 -0.052 0.000 1.299 121 S CA -1.224 56.972 58.200 -0.007 0.000 1.048 121 S CB 0.814 63.975 63.200 -0.065 0.000 0.938 121 S HN 0.551 nan 8.310 nan 0.000 0.496 122 P HA 0.040 nan 4.420 nan 0.000 0.225 122 P C -0.410 176.731 177.300 -0.266 0.000 1.156 122 P CA 0.751 63.764 63.100 -0.146 0.000 0.787 122 P CB -0.201 31.420 31.700 -0.132 0.000 0.802 123 N N -2.212 116.239 118.700 -0.414 0.000 3.243 123 N HA 0.141 4.882 4.740 0.000 0.000 0.280 123 N C 0.521 175.733 175.510 -0.497 0.000 1.545 123 N CA -0.924 51.764 53.050 -0.603 0.000 0.854 123 N CB 0.094 37.834 38.487 -1.246 0.000 1.612 123 N HN -0.321 nan 8.380 nan 0.000 0.577 124 L N -1.177 119.800 121.223 -0.410 0.000 2.079 124 L HA -0.042 4.298 4.340 0.000 0.000 0.210 124 L C 1.087 177.957 176.870 -0.000 0.000 1.081 124 L CA 1.642 56.416 54.840 -0.109 0.000 0.752 124 L CB -0.201 41.897 42.059 0.065 0.000 0.896 124 L HN 0.818 nan 8.230 nan 0.000 0.433 125 W N -0.971 120.334 121.300 0.008 0.000 3.278 125 W HA 0.390 5.050 4.660 0.000 0.000 0.308 125 W C 0.813 177.341 176.519 0.016 0.000 1.253 125 W CA -0.271 57.076 57.345 0.003 0.000 1.759 125 W CB -1.184 28.276 29.460 0.002 0.000 1.093 125 W HN -0.143 nan 8.180 nan 0.000 0.648 126 G N 1.740 110.437 108.800 -0.172 0.000 2.572 126 G HA2 0.466 4.426 3.960 0.000 0.000 0.261 126 G HA3 0.466 4.426 3.960 0.000 0.000 0.261 126 G C -0.797 174.090 174.900 -0.022 0.000 1.197 126 G CA -0.795 44.267 45.100 -0.063 0.000 0.870 126 G HN 0.152 nan 8.290 nan 0.000 0.548 127 L N 0.360 121.584 121.223 0.001 0.000 2.357 127 L HA 0.456 4.796 4.340 0.000 0.000 0.273 127 L C 0.211 176.955 176.870 -0.212 0.000 1.080 127 L CA -0.373 54.383 54.840 -0.141 0.000 0.803 127 L CB 1.331 43.334 42.059 -0.093 0.000 1.174 127 L HN 0.498 nan 8.230 nan 0.000 0.443 128 E N 2.131 122.084 120.200 -0.411 0.000 2.272 128 E HA 0.532 4.882 4.350 0.000 0.000 0.269 128 E C -1.594 174.661 176.600 -0.575 0.000 0.877 128 E CA -0.542 55.682 56.400 -0.293 0.000 0.755 128 E CB 2.498 32.119 29.700 -0.131 0.000 1.192 128 E HN 0.219 nan 8.360 nan 0.000 0.422 129 F N 0.873 120.726 119.950 -0.161 0.000 2.561 129 F HA 0.390 4.917 4.527 0.000 0.000 0.321 129 F C 0.193 175.979 175.800 -0.023 0.000 1.065 129 F CA -0.725 57.165 58.000 -0.183 0.000 0.934 129 F CB 1.871 40.711 39.000 -0.266 0.000 1.215 129 F HN 0.220 nan 8.300 nan 0.000 0.471 130 Q N 1.221 121.221 119.800 0.332 0.000 2.365 130 Q HA 0.362 4.702 4.340 0.000 0.000 0.269 130 Q C -0.976 175.159 176.000 0.226 0.000 1.061 130 Q CA -1.411 54.519 55.803 0.212 0.000 0.816 130 Q CB 2.906 31.758 28.738 0.190 0.000 1.325 130 Q HN 0.559 nan 8.270 nan 0.000 0.446 131 K N 0.892 121.365 120.400 0.121 0.000 2.414 131 K HA 0.091 4.411 4.320 0.000 0.000 0.272 131 K C -0.531 176.128 176.600 0.097 0.000 0.993 131 K CA 0.063 56.405 56.287 0.092 0.000 0.964 131 K CB 0.202 32.730 32.500 0.048 0.000 0.925 131 K HN 0.717 nan 8.250 nan 0.000 0.487 132 N N 0.294 119.044 118.700 0.083 0.000 2.738 132 N HA -0.215 4.526 4.740 0.000 0.000 0.249 132 N C -1.354 174.194 175.510 0.063 0.000 1.047 132 N CA 0.648 53.736 53.050 0.064 0.000 0.707 132 N CB -0.589 37.926 38.487 0.046 0.000 0.937 132 N HN 0.588 nan 8.380 nan 0.000 0.545 133 K N 0.675 121.135 120.400 0.101 0.000 2.426 133 K HA 0.446 4.766 4.320 0.000 0.000 0.251 133 K C -1.717 174.850 176.600 -0.055 0.000 0.941 133 K CA -0.704 55.590 56.287 0.012 0.000 0.808 133 K CB 1.345 33.887 32.500 0.070 0.000 1.265 133 K HN -0.037 nan 8.250 nan 0.000 0.432 134 D N 1.830 122.070 120.400 -0.267 0.000 2.163 134 D HA 0.333 4.973 4.640 0.000 0.000 0.248 134 D C -0.855 175.094 176.300 -0.584 0.000 1.035 134 D CA 0.104 53.922 54.000 -0.303 0.000 0.872 134 D CB 0.765 41.407 40.800 -0.262 0.000 1.183 134 D HN 0.321 nan 8.370 nan 0.000 0.445 135 Y N 0.715 120.885 120.300 -0.218 0.000 2.499 135 Y HA 0.463 5.013 4.550 0.000 0.000 0.347 135 Y C -0.643 175.086 175.900 -0.286 0.000 0.987 135 Y CA -0.957 57.111 58.100 -0.052 0.000 1.044 135 Y CB 1.412 40.027 38.460 0.259 0.000 1.245 135 Y HN 0.220 nan 8.280 nan 0.000 0.461 136 Y N 2.130 122.587 120.300 0.263 0.000 2.462 136 Y HA 0.723 5.273 4.550 0.000 0.000 0.346 136 Y C -0.577 175.453 175.900 0.216 0.000 0.976 136 Y CA -1.272 56.950 58.100 0.204 0.000 1.044 136 Y CB 1.788 40.327 38.460 0.131 0.000 1.230 136 Y HN 0.351 nan 8.280 nan 0.000 0.455 137 I N 4.931 125.723 120.570 0.369 0.000 2.533 137 I HA 0.571 4.742 4.170 0.000 0.000 0.290 137 I C -0.711 175.617 176.117 0.351 0.000 1.056 137 I CA -0.804 60.672 61.300 0.293 0.000 1.057 137 I CB 1.823 39.968 38.000 0.240 0.000 1.240 137 I HN 0.638 nan 8.210 nan 0.000 0.423 138 I N 1.749 122.486 120.570 0.277 0.000 3.279 138 I HA 0.732 4.902 4.170 0.000 0.000 0.315 138 I C -0.968 175.318 176.117 0.282 0.000 1.187 138 I CA -0.680 60.828 61.300 0.348 0.000 0.953 138 I CB 2.412 40.558 38.000 0.243 0.000 1.279 138 I HN 0.441 nan 8.210 nan 0.000 0.465 139 S N 0.082 116.012 115.700 0.382 0.000 2.614 139 S HA 0.503 4.973 4.470 0.000 0.000 0.288 139 S C 0.076 174.843 174.600 0.278 0.000 1.137 139 S CA 0.061 58.466 58.200 0.341 0.000 0.992 139 S CB 1.362 64.841 63.200 0.464 0.000 1.026 139 S HN 0.901 nan 8.310 nan 0.000 0.486 140 T N 0.759 115.447 114.554 0.224 0.000 3.145 140 T HA 0.315 4.665 4.350 0.000 0.000 0.255 140 T C 0.567 175.370 174.700 0.171 0.000 1.039 140 T CA -0.299 61.892 62.100 0.151 0.000 0.928 140 T CB -0.026 68.883 68.868 0.068 0.000 1.029 140 T HN 0.361 nan 8.240 nan 0.000 0.554 141 S N 3.257 119.112 115.700 0.259 0.000 2.600 141 S HA 0.270 4.740 4.470 0.000 0.000 0.265 141 S C 1.116 175.866 174.600 0.249 0.000 1.325 141 S CA -0.478 57.868 58.200 0.244 0.000 1.002 141 S CB 0.526 63.921 63.200 0.325 0.000 0.921 141 S HN 0.769 nan 8.310 nan 0.000 0.554 142 N N -0.359 118.430 118.700 0.148 0.000 2.184 142 N HA 0.275 5.015 4.740 0.000 0.000 0.206 142 N C 0.867 176.434 175.510 0.095 0.000 1.151 142 N CA 0.447 53.578 53.050 0.134 0.000 0.878 142 N CB 0.468 38.999 38.487 0.073 0.000 1.014 142 N HN 0.789 nan 8.380 nan 0.000 0.512 143 G N -0.253 108.510 108.800 -0.061 0.000 2.254 143 G HA2 -0.290 3.671 3.960 0.000 0.000 0.225 143 G HA3 -0.290 3.671 3.960 0.000 0.000 0.225 143 G C 0.163 175.014 174.900 -0.083 0.000 1.003 143 G CA 0.232 45.158 45.100 -0.290 0.000 0.622 143 G HN 0.863 nan 8.290 nan 0.000 0.507 144 S N 0.443 116.130 115.700 -0.022 0.000 2.632 144 S HA 0.660 5.130 4.470 0.000 0.000 0.271 144 S C 1.418 175.921 174.600 -0.162 0.000 1.260 144 S CA 0.151 58.344 58.200 -0.011 0.000 1.010 144 S CB 2.119 65.304 63.200 -0.024 0.000 0.965 144 S HN 1.305 nan 8.310 nan 0.000 0.534 145 L N 1.281 122.266 121.223 -0.397 0.000 2.012 145 L HA -0.062 4.278 4.340 0.000 0.000 0.210 145 L C 2.138 178.782 176.870 -0.376 0.000 1.073 145 L CA 2.086 56.433 54.840 -0.822 0.000 0.748 145 L CB -1.148 40.446 42.059 -0.776 0.000 0.891 145 L HN 0.821 nan 8.230 nan 0.000 0.431 146 E N -0.077 119.996 120.200 -0.212 0.000 2.265 146 E HA -0.046 4.304 4.350 0.000 0.000 0.196 146 E C 1.816 178.365 176.600 -0.085 0.000 0.996 146 E CA 1.091 57.416 56.400 -0.125 0.000 0.832 146 E CB -0.516 29.136 29.700 -0.080 0.000 0.756 146 E HN 0.602 nan 8.360 nan 0.000 0.491 147 G N -0.203 108.552 108.800 -0.075 0.000 3.434 147 G HA2 0.058 4.019 3.960 0.000 0.000 0.258 147 G HA3 0.058 4.019 3.960 0.000 0.000 0.258 147 G C 1.040 175.938 174.900 -0.003 0.000 1.128 147 G CA -0.312 44.773 45.100 -0.025 0.000 0.792 147 G HN 0.137 nan 8.290 nan 0.000 0.539 148 L N 0.030 121.231 121.223 -0.037 0.000 2.042 148 L HA 0.014 4.354 4.340 0.000 0.000 0.210 148 L C 1.344 178.250 176.870 0.060 0.000 1.076 148 L CA 1.844 56.691 54.840 0.011 0.000 0.749 148 L CB 0.077 42.117 42.059 -0.032 0.000 0.893 148 L HN 0.066 nan 8.230 nan 0.000 0.432 149 D N -0.728 119.693 120.400 0.034 0.000 2.328 149 D HA 0.037 4.677 4.640 0.000 0.000 0.221 149 D C -0.023 176.304 176.300 0.045 0.000 1.072 149 D CA -0.044 53.988 54.000 0.053 0.000 0.850 149 D CB -0.264 40.552 40.800 0.027 0.000 0.922 149 D HN 0.369 nan 8.370 nan 0.000 0.516 150 N N 1.201 119.926 118.700 0.043 0.000 2.458 150 N HA -0.009 4.731 4.740 0.000 0.000 0.258 150 N C 0.948 176.474 175.510 0.026 0.000 1.219 150 N CA 0.406 53.474 53.050 0.030 0.000 0.902 150 N CB 0.666 39.174 38.487 0.035 0.000 1.076 150 N HN 0.153 nan 8.380 nan 0.000 0.455 151 Q N 0.386 120.184 119.800 -0.004 0.000 2.219 151 Q HA 0.161 4.502 4.340 0.000 0.000 0.209 151 Q C -0.408 175.570 176.000 -0.037 0.000 0.854 151 Q CA 0.132 55.911 55.803 -0.040 0.000 0.960 151 Q CB 0.718 29.417 28.738 -0.065 0.000 1.116 151 Q HN 0.603 nan 8.270 nan 0.000 0.500 152 E N -0.812 119.384 120.200 -0.008 0.000 2.321 152 E HA 0.430 4.780 4.350 0.000 0.000 0.278 152 E C -0.078 176.532 176.600 0.017 0.000 0.902 152 E CA 0.034 56.431 56.400 -0.004 0.000 0.758 152 E CB 1.224 30.918 29.700 -0.010 0.000 1.213 152 E HN 0.146 nan 8.360 nan 0.000 0.426 153 G N 2.901 111.714 108.800 0.022 0.000 2.588 153 G HA2 -0.023 3.937 3.960 0.000 0.000 0.273 153 G HA3 -0.023 3.937 3.960 0.000 0.000 0.273 153 G C 0.775 175.709 174.900 0.058 0.000 1.211 153 G CA 0.163 45.283 45.100 0.034 0.000 0.958 153 G HN 1.787 nan 8.290 nan 0.000 0.543 154 G N -1.886 106.953 108.800 0.065 0.000 2.601 154 G HA2 0.094 4.054 3.960 0.000 0.000 0.252 154 G HA3 0.094 4.054 3.960 0.000 0.000 0.252 154 G C 1.653 176.608 174.900 0.092 0.000 1.294 154 G CA 2.457 47.616 45.100 0.098 0.000 0.912 154 G HN 2.449 nan 8.290 nan 0.000 0.574 155 V N -2.083 117.907 119.914 0.128 0.000 2.867 155 V HA -0.086 4.035 4.120 0.000 0.000 0.260 155 V C 2.830 178.918 176.094 -0.010 0.000 1.099 155 V CA 2.640 64.967 62.300 0.046 0.000 1.122 155 V CB -1.461 30.369 31.823 0.012 0.000 0.708 155 V HN 1.648 nan 8.190 nan 0.000 0.490 156 c N 0.137 118.771 118.600 0.057 0.000 2.429 156 c HA -0.182 4.389 4.570 0.000 0.000 0.277 156 c C 2.799 176.908 174.090 0.033 0.000 1.262 156 c CA 2.065 58.429 56.329 0.058 0.000 1.733 156 c CB -0.712 41.858 42.510 0.100 0.000 2.010 156 c HN 0.766 nan 8.230 nan 0.000 0.483 157 Q N -0.410 119.411 119.800 0.034 0.000 2.204 157 Q HA -0.072 4.268 4.340 0.000 0.000 0.198 157 Q C 2.200 178.210 176.000 0.017 0.000 0.946 157 Q CA 1.869 57.688 55.803 0.026 0.000 0.859 157 Q CB 0.023 28.777 28.738 0.027 0.000 0.946 157 Q HN 0.866 nan 8.270 nan 0.000 0.474 158 T N -2.876 111.687 114.554 0.014 0.000 3.044 158 T HA 0.157 4.507 4.350 0.000 0.000 0.255 158 T C 1.392 176.088 174.700 -0.006 0.000 1.073 158 T CA 0.040 62.146 62.100 0.009 0.000 1.125 158 T CB 0.186 69.065 68.868 0.018 0.000 0.908 158 T HN 0.135 nan 8.240 nan 0.000 0.480 159 R N 0.504 120.984 120.500 -0.033 0.000 2.572 159 R HA 0.631 4.971 4.340 0.000 0.000 0.370 159 R C 0.798 177.042 176.300 -0.093 0.000 1.005 159 R CA 0.218 56.278 56.100 -0.067 0.000 1.146 159 R CB 0.615 30.846 30.300 -0.115 0.000 1.390 159 R HN 0.326 nan 8.270 nan 0.000 0.553 160 A N 1.460 124.246 122.820 -0.056 0.000 2.783 160 A HA -0.229 4.091 4.320 0.000 0.000 0.292 160 A C 0.384 177.900 177.584 -0.113 0.000 1.495 160 A CA 0.967 52.991 52.037 -0.022 0.000 0.787 160 A CB -1.829 17.196 19.000 0.041 0.000 1.017 160 A HN 0.379 nan 8.150 nan 0.000 0.516 161 M N 0.301 119.704 119.600 -0.329 0.000 2.775 161 M HA 0.229 4.709 4.480 0.000 0.000 0.313 161 M C 0.516 176.629 176.300 -0.312 0.000 1.429 161 M CA 0.704 55.481 55.300 -0.872 0.000 1.494 161 M CB -0.113 31.779 32.600 -1.180 0.000 1.274 161 M HN 0.528 nan 8.290 nan 0.000 0.491 162 K N 2.467 122.903 120.400 0.060 0.000 2.556 162 K HA 0.782 5.102 4.320 0.000 0.000 0.274 162 K C -1.457 175.415 176.600 0.454 0.000 0.966 162 K CA -0.891 55.612 56.287 0.359 0.000 0.865 162 K CB 2.165 34.823 32.500 0.262 0.000 1.444 162 K HN 0.375 nan 8.250 nan 0.000 0.433 163 I N 1.802 122.635 120.570 0.438 0.000 2.582 163 I HA 0.377 4.547 4.170 0.000 0.000 0.292 163 I C -1.014 175.223 176.117 0.199 0.000 1.066 163 I CA -1.137 60.350 61.300 0.312 0.000 1.053 163 I CB 2.192 40.403 38.000 0.352 0.000 1.241 163 I HN 0.460 nan 8.210 nan 0.000 0.421 164 L N 6.583 127.842 121.223 0.059 0.000 2.325 164 L HA 0.608 4.948 4.340 0.000 0.000 0.281 164 L C -1.190 175.579 176.870 -0.169 0.000 1.004 164 L CA -0.569 54.193 54.840 -0.131 0.000 0.823 164 L CB 1.489 43.468 42.059 -0.132 0.000 1.236 164 L HN 0.681 nan 8.230 nan 0.000 0.415 165 M N 5.675 125.186 119.600 -0.149 0.000 2.072 165 M HA 0.352 4.832 4.480 0.000 0.000 0.331 165 M C -0.572 175.643 176.300 -0.141 0.000 1.004 165 M CA -0.330 54.900 55.300 -0.116 0.000 0.952 165 M CB 1.487 34.147 32.600 0.099 0.000 1.511 165 M HN 0.340 nan 8.290 nan 0.000 0.422 166 K N 3.240 123.443 120.400 -0.328 0.000 2.229 166 K HA 0.357 4.677 4.320 0.000 0.000 0.247 166 K C -0.704 175.823 176.600 -0.121 0.000 1.117 166 K CA -0.415 55.730 56.287 -0.236 0.000 1.036 166 K CB 0.359 32.623 32.500 -0.394 0.000 1.654 166 K HN 0.442 nan 8.250 nan 0.000 0.405 167 V N 1.626 121.542 119.914 0.004 0.000 2.673 167 V HA 0.041 4.161 4.120 0.000 0.000 0.303 167 V C 1.408 177.511 176.094 0.016 0.000 1.046 167 V CA 0.603 62.891 62.300 -0.020 0.000 1.126 167 V CB 0.574 32.486 31.823 0.148 0.000 0.934 167 V HN 1.050 nan 8.190 nan 0.000 0.487 168 G N 3.672 112.451 108.800 -0.035 0.000 2.323 168 G HA2 -0.235 3.725 3.960 0.000 0.000 0.292 168 G HA3 -0.235 3.725 3.960 0.000 0.000 0.292 168 G C -0.103 174.815 174.900 0.030 0.000 1.040 168 G CA 0.868 45.966 45.100 -0.003 0.000 0.942 168 G HN 0.802 nan 8.290 nan 0.000 0.506 169 Q N -1.361 118.478 119.800 0.065 0.000 2.943 169 Q HA 0.807 5.147 4.340 0.000 0.000 0.341 169 Q C -0.588 175.509 176.000 0.161 0.000 0.858 169 Q CA -0.967 54.905 55.803 0.115 0.000 0.804 169 Q CB 1.773 30.603 28.738 0.154 0.000 1.399 169 Q HN 0.200 nan 8.270 nan 0.000 0.511 170 D N 0.000 120.467 120.400 0.112 0.000 6.856 170 D HA 0.000 4.640 4.640 0.000 0.000 0.175 170 D CA 0.000 53.866 54.000 -0.223 0.000 0.868 170 D CB 0.000 40.626 40.800 -0.290 0.000 0.688 170 D HN 0.000 nan 8.370 nan 0.000 0.683