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 3c73_1_B DATA FIRST_RESID 40 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWCEHCKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPGET 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.608 174.600 0.014 0.000 1.055 40 S CA 0.000 58.210 58.200 0.017 0.000 1.107 40 S CB 0.000 63.206 63.200 0.010 0.000 0.593 41 D N 2.221 122.618 120.400 -0.006 0.000 2.414 41 D HA 0.512 5.142 4.640 -0.017 0.000 0.242 41 D C -0.180 176.101 176.300 -0.032 0.000 1.129 41 D CA 0.842 54.835 54.000 -0.011 0.000 0.885 41 D CB 0.918 41.706 40.800 -0.020 0.000 1.198 41 D HN 0.498 nan 8.370 nan 0.000 0.437 42 A N 3.253 126.074 122.820 0.002 0.000 2.302 42 A HA 0.417 4.727 4.320 -0.017 0.000 0.295 42 A C -2.147 175.427 177.584 -0.016 0.000 1.235 42 A CA -1.386 50.668 52.037 0.028 0.000 0.876 42 A CB 0.046 19.132 19.000 0.143 0.000 1.133 42 A HN 0.351 nan 8.150 nan 0.000 0.533 43 P HA -0.003 nan 4.420 nan 0.000 0.262 43 P C -0.183 177.200 177.300 0.139 0.000 1.182 43 P CA 0.139 63.153 63.100 -0.143 0.000 0.761 43 P CB 0.368 31.805 31.700 -0.439 0.000 0.795 44 N N 2.542 121.294 118.700 0.087 0.000 2.483 44 N HA 0.539 5.269 4.740 -0.017 0.000 0.269 44 N C -0.884 174.733 175.510 0.179 0.000 1.209 44 N CA -0.168 52.911 53.050 0.047 0.000 0.969 44 N CB 0.062 38.537 38.487 -0.020 0.000 1.173 44 N HN 0.303 nan 8.380 nan 0.000 0.475 45 F N -1.199 118.799 119.950 0.081 0.000 2.719 45 F HA 0.576 5.093 4.527 -0.017 0.000 0.309 45 F C -1.773 174.060 175.800 0.056 0.000 1.138 45 F CA -1.175 56.871 58.000 0.077 0.000 0.943 45 F CB 0.557 39.629 39.000 0.121 0.000 1.304 45 F HN 0.058 nan 8.300 nan 0.000 0.445 46 V N 3.349 123.420 119.914 0.262 0.000 2.487 46 V HA 0.694 4.804 4.120 -0.017 0.000 0.298 46 V C -0.468 175.781 176.094 0.259 0.000 1.028 46 V CA -0.554 61.852 62.300 0.176 0.000 0.860 46 V CB 1.476 33.353 31.823 0.090 0.000 0.991 46 V HN 0.780 nan 8.190 nan 0.000 0.427 47 L N 3.160 124.535 121.223 0.254 0.000 2.376 47 L HA 0.611 4.941 4.340 -0.017 0.000 0.258 47 L C -0.322 176.627 176.870 0.131 0.000 1.013 47 L CA -0.800 54.156 54.840 0.192 0.000 0.822 47 L CB 2.934 45.125 42.059 0.221 0.000 1.388 47 L HN 0.529 nan 8.230 nan 0.000 0.413 48 E N 1.054 121.313 120.200 0.099 0.000 2.259 48 E HA 0.132 4.472 4.350 -0.017 0.000 0.281 48 E C -1.033 175.619 176.600 0.086 0.000 1.027 48 E CA -0.622 55.826 56.400 0.080 0.000 0.838 48 E CB 1.144 30.881 29.700 0.063 0.000 1.066 48 E HN 0.456 nan 8.360 nan 0.000 0.401 49 D N 1.259 121.709 120.400 0.082 0.000 2.384 49 D HA -0.078 4.553 4.640 -0.017 0.000 0.244 49 D C 1.026 177.375 176.300 0.082 0.000 1.251 49 D CA -0.210 53.843 54.000 0.088 0.000 0.961 49 D CB 0.380 41.229 40.800 0.081 0.000 1.116 49 D HN 0.421 nan 8.370 nan 0.000 0.484 50 T N -2.708 111.901 114.554 0.091 0.000 3.025 50 T HA -0.111 4.229 4.350 -0.017 0.000 0.270 50 T C 0.793 175.533 174.700 0.067 0.000 1.126 50 T CA 0.507 62.661 62.100 0.090 0.000 1.105 50 T CB -0.413 68.523 68.868 0.115 0.000 0.884 50 T HN 0.369 nan 8.240 nan 0.000 0.522 51 N N 1.008 119.742 118.700 0.056 0.000 2.276 51 N HA 0.252 4.982 4.740 -0.017 0.000 0.212 51 N C 1.489 177.021 175.510 0.037 0.000 1.127 51 N CA 0.611 53.685 53.050 0.041 0.000 0.834 51 N CB 0.449 38.959 38.487 0.038 0.000 1.014 51 N HN 0.666 nan 8.380 nan 0.000 0.491 52 G N 0.998 109.823 108.800 0.042 0.000 2.184 52 G HA2 -0.327 3.623 3.960 -0.017 0.000 0.264 52 G HA3 -0.327 3.623 3.960 -0.017 0.000 0.264 52 G C 0.271 175.194 174.900 0.039 0.000 0.975 52 G CA 0.247 45.370 45.100 0.038 0.000 0.642 52 G HN 0.387 nan 8.290 nan 0.000 0.536 53 K N 0.614 121.040 120.400 0.042 0.000 2.298 53 K HA 0.439 4.749 4.320 -0.017 0.000 0.280 53 K C 0.567 177.195 176.600 0.047 0.000 1.032 53 K CA -0.644 55.667 56.287 0.041 0.000 0.958 53 K CB 0.299 32.822 32.500 0.040 0.000 0.978 53 K HN 0.253 nan 8.250 nan 0.000 0.472 54 R N 3.996 124.521 120.500 0.042 0.000 2.234 54 R HA 0.292 4.622 4.340 -0.017 0.000 0.324 54 R C -0.373 175.951 176.300 0.040 0.000 1.054 54 R CA -0.113 56.016 56.100 0.047 0.000 0.912 54 R CB 0.569 30.894 30.300 0.042 0.000 1.030 54 R HN 0.506 nan 8.270 nan 0.000 0.455 55 I N 2.305 122.906 120.570 0.051 0.000 2.378 55 I HA 0.217 4.377 4.170 -0.017 0.000 0.291 55 I C -0.139 175.968 176.117 -0.017 0.000 0.992 55 I CA -0.509 60.807 61.300 0.028 0.000 1.154 55 I CB 1.906 39.938 38.000 0.053 0.000 1.315 55 I HN 0.543 nan 8.210 nan 0.000 0.448 56 E N 4.924 125.081 120.200 -0.072 0.000 2.158 56 E HA 0.176 4.516 4.350 -0.017 0.000 0.271 56 E C 0.401 176.851 176.600 -0.251 0.000 0.911 56 E CA -0.641 55.666 56.400 -0.154 0.000 0.767 56 E CB 1.913 31.561 29.700 -0.086 0.000 1.120 56 E HN 0.576 nan 8.360 nan 0.000 0.405 57 L N 4.224 125.152 121.223 -0.491 0.000 2.042 57 L HA -0.192 4.138 4.340 -0.017 0.000 0.210 57 L C 1.974 178.721 176.870 -0.206 0.000 1.076 57 L CA 2.704 57.272 54.840 -0.454 0.000 0.749 57 L CB -0.490 41.139 42.059 -0.715 0.000 0.893 57 L HN 0.675 nan 8.230 nan 0.000 0.432 58 S N -2.095 113.508 115.700 -0.161 0.000 2.474 58 S HA -0.131 4.329 4.470 -0.017 0.000 0.235 58 S C 1.604 176.169 174.600 -0.060 0.000 0.997 58 S CA 0.835 58.984 58.200 -0.084 0.000 0.949 58 S CB -0.732 62.430 63.200 -0.063 0.000 0.766 58 S HN 0.490 nan 8.310 nan 0.000 0.517 59 D N 1.920 122.280 120.400 -0.067 0.000 2.263 59 D HA 0.031 4.661 4.640 -0.017 0.000 0.208 59 D C 1.168 177.451 176.300 -0.028 0.000 0.971 59 D CA 0.725 54.701 54.000 -0.041 0.000 0.867 59 D CB -0.289 40.488 40.800 -0.039 0.000 0.929 59 D HN 0.462 nan 8.370 nan 0.000 0.492 60 L N 0.692 121.893 121.223 -0.037 0.000 2.653 60 L HA 0.113 4.443 4.340 -0.017 0.000 0.232 60 L C 0.591 177.458 176.870 -0.005 0.000 1.169 60 L CA -0.302 54.530 54.840 -0.014 0.000 0.951 60 L CB -0.396 41.656 42.059 -0.012 0.000 1.181 60 L HN -0.065 nan 8.230 nan 0.000 0.460 61 K N -0.157 120.237 120.400 -0.010 0.000 2.414 61 K HA 0.407 4.717 4.320 -0.017 0.000 0.272 61 K C 1.088 177.692 176.600 0.006 0.000 0.993 61 K CA 0.388 56.674 56.287 -0.001 0.000 0.964 61 K CB 0.464 32.961 32.500 -0.005 0.000 0.925 61 K HN 0.092 nan 8.250 nan 0.000 0.487 62 G N 1.088 109.895 108.800 0.012 0.000 2.254 62 G HA2 -0.245 3.706 3.960 -0.017 0.000 0.225 62 G HA3 -0.245 3.706 3.960 -0.017 0.000 0.225 62 G C -0.334 174.579 174.900 0.022 0.000 1.003 62 G CA 0.037 45.146 45.100 0.014 0.000 0.622 62 G HN 0.575 nan 8.290 nan 0.000 0.507 63 K N 0.436 120.852 120.400 0.026 0.000 2.267 63 K HA 0.592 4.902 4.320 -0.017 0.000 0.246 63 K C 0.452 177.079 176.600 0.045 0.000 0.954 63 K CA -0.329 55.981 56.287 0.038 0.000 0.824 63 K CB 2.009 34.534 32.500 0.043 0.000 1.167 63 K HN 0.284 nan 8.250 nan 0.000 0.431 64 G N 0.540 109.375 108.800 0.058 0.000 2.467 64 G HA2 0.420 4.370 3.960 -0.017 0.000 0.257 64 G HA3 0.420 4.370 3.960 -0.017 0.000 0.257 64 G C -0.767 174.179 174.900 0.077 0.000 1.227 64 G CA -0.354 44.784 45.100 0.064 0.000 0.835 64 G HN 0.253 nan 8.290 nan 0.000 0.556 65 V N 2.067 122.024 119.914 0.073 0.000 2.531 65 V HA 0.352 4.463 4.120 -0.017 0.000 0.301 65 V C -1.093 175.058 176.094 0.095 0.000 1.034 65 V CA -0.715 61.635 62.300 0.082 0.000 0.865 65 V CB 1.716 33.571 31.823 0.053 0.000 0.995 65 V HN 0.675 nan 8.190 nan 0.000 0.424 66 F N 6.450 126.365 119.950 -0.058 0.000 2.303 66 F HA 0.617 5.134 4.527 -0.017 0.000 0.368 66 F C -0.461 175.278 175.800 -0.101 0.000 1.105 66 F CA -0.711 57.233 58.000 -0.093 0.000 1.153 66 F CB 1.006 39.912 39.000 -0.157 0.000 1.362 66 F HN 0.425 nan 8.300 nan 0.000 0.511 67 L N 7.484 128.648 121.223 -0.097 0.000 2.259 67 L HA 0.381 4.711 4.340 -0.017 0.000 0.288 67 L C -0.809 175.990 176.870 -0.120 0.000 1.051 67 L CA 0.045 54.835 54.840 -0.084 0.000 0.824 67 L CB 0.422 42.444 42.059 -0.062 0.000 1.206 67 L HN 0.629 nan 8.230 nan 0.000 0.429 68 N N 4.898 123.525 118.700 -0.122 0.000 2.443 68 N HA 0.309 5.039 4.740 -0.017 0.000 0.269 68 N C -1.557 173.962 175.510 0.014 0.000 0.985 68 N CA -0.479 52.581 53.050 0.016 0.000 0.921 68 N CB 0.785 39.359 38.487 0.144 0.000 1.195 68 N HN 0.357 nan 8.380 nan 0.000 0.492 69 F N 4.389 124.448 119.950 0.182 0.000 2.408 69 F HA 0.524 5.040 4.527 -0.017 0.000 0.344 69 F C 0.306 176.219 175.800 0.187 0.000 1.112 69 F CA -0.429 57.661 58.000 0.149 0.000 1.096 69 F CB 0.736 39.773 39.000 0.062 0.000 1.129 69 F HN 0.371 nan 8.300 nan 0.000 0.486 70 W N 1.847 123.142 121.300 -0.008 0.000 3.025 70 W HA 0.833 5.485 4.660 -0.015 0.000 0.343 70 W C -1.200 175.005 176.519 -0.522 0.000 1.246 70 W CA -1.756 55.440 57.345 -0.247 0.000 1.178 70 W CB 1.258 30.578 29.460 -0.234 0.000 1.463 70 W HN 0.779 nan 8.180 nan 0.000 0.578 71 G N -0.415 107.781 108.800 -1.008 0.000 2.684 71 G HA2 0.440 4.390 3.960 -0.017 0.000 0.290 71 G HA3 0.440 4.390 3.960 -0.017 0.000 0.290 71 G C 0.196 174.343 174.900 -1.254 0.000 1.425 71 G CA -0.023 44.059 45.100 -1.697 0.000 0.822 71 G HN 0.804 nan 8.290 nan 0.000 0.482 72 T N -2.896 111.086 114.554 -0.953 0.000 3.085 72 T HA -0.072 4.268 4.350 -0.017 0.000 0.263 72 T C 1.564 176.163 174.700 -0.168 0.000 1.127 72 T CA 1.579 63.337 62.100 -0.570 0.000 1.103 72 T CB -0.343 68.442 68.868 -0.139 0.000 0.921 72 T HN 0.772 nan 8.240 nan 0.000 0.510 73 W N 0.398 121.633 121.300 -0.108 0.000 3.256 73 W HA 0.528 5.179 4.660 -0.016 0.000 0.269 73 W C -0.326 176.180 176.519 -0.021 0.000 1.310 73 W CA -1.658 55.665 57.345 -0.037 0.000 1.673 73 W CB -0.918 28.517 29.460 -0.042 0.000 1.115 73 W HN 0.061 nan 8.180 nan 0.000 0.686 74 C N 3.277 122.403 119.300 -0.290 0.000 2.192 74 C HA 0.167 4.618 4.460 -0.017 0.000 0.337 74 C C 1.926 176.895 174.990 -0.036 0.000 1.103 74 C CA -0.476 58.465 59.018 -0.128 0.000 1.581 74 C CB -0.560 27.029 27.740 -0.252 0.000 2.070 74 C HN 0.387 nan 8.230 nan 0.000 0.485 75 E N 0.974 121.209 120.200 0.060 0.000 2.160 75 E HA -0.200 4.140 4.350 -0.017 0.000 0.195 75 E C 2.027 178.652 176.600 0.041 0.000 0.991 75 E CA 1.372 57.807 56.400 0.059 0.000 0.810 75 E CB -0.257 29.496 29.700 0.088 0.000 0.742 75 E HN 0.801 nan 8.360 nan 0.000 0.466 76 H N -1.391 117.663 119.070 -0.027 0.000 2.546 76 H HA -0.029 4.516 4.556 -0.018 0.000 0.277 76 H C 1.213 176.490 175.328 -0.085 0.000 1.004 76 H CA 0.958 56.983 56.048 -0.038 0.000 1.231 76 H CB 0.144 29.913 29.762 0.011 0.000 1.382 76 H HN 0.298 nan 8.280 nan 0.000 0.580 77 C N 0.749 119.976 119.300 -0.122 0.000 2.437 77 C HA -0.040 4.410 4.460 -0.017 0.000 0.283 77 C C 2.485 177.291 174.990 -0.307 0.000 1.424 77 C CA 0.412 59.285 59.018 -0.242 0.000 1.782 77 C CB -0.684 26.759 27.740 -0.495 0.000 1.833 77 C HN 0.521 nan 8.230 nan 0.000 0.532 78 K N 0.830 120.993 120.400 -0.395 0.000 2.209 78 K HA -0.105 4.205 4.320 -0.017 0.000 0.204 78 K C 1.994 178.258 176.600 -0.561 0.000 1.048 78 K CA 0.936 56.759 56.287 -0.773 0.000 0.940 78 K CB 0.026 32.151 32.500 -0.624 0.000 0.729 78 K HN 0.496 nan 8.250 nan 0.000 0.451 79 K N 0.605 120.653 120.400 -0.586 0.000 2.214 79 K HA 0.011 4.321 4.320 -0.017 0.000 0.201 79 K C 1.827 177.844 176.600 -0.973 0.000 1.049 79 K CA 0.800 56.603 56.287 -0.807 0.000 0.978 79 K CB 0.191 32.108 32.500 -0.971 0.000 0.842 79 K HN 0.174 nan 8.250 nan 0.000 0.474 80 E N 0.254 120.112 120.200 -0.571 0.000 2.107 80 E HA -0.076 4.264 4.350 -0.017 0.000 0.191 80 E C 1.793 178.445 176.600 0.085 0.000 0.982 80 E CA 0.665 56.979 56.400 -0.143 0.000 0.809 80 E CB -0.102 29.676 29.700 0.130 0.000 0.756 80 E HN 0.045 nan 8.360 nan 0.000 0.459 81 F N 0.760 120.609 119.950 -0.168 0.000 2.069 81 F HA -0.122 4.395 4.527 -0.018 0.000 0.298 81 F C -0.716 175.116 175.800 0.053 0.000 1.113 81 F CA 0.766 58.764 58.000 -0.004 0.000 1.214 81 F CB -1.796 37.223 39.000 0.032 0.000 0.978 81 F HN 0.054 nan 8.300 nan 0.000 0.474 82 P HA -0.210 nan 4.420 nan 0.000 0.216 82 P C 1.583 178.970 177.300 0.144 0.000 1.153 82 P CA 1.678 64.819 63.100 0.069 0.000 0.858 82 P CB -0.294 31.398 31.700 -0.013 0.000 0.789 83 Y N -0.977 119.353 120.300 0.049 0.000 2.081 83 Y HA -0.198 4.345 4.550 -0.012 0.000 0.280 83 Y C 2.542 178.430 175.900 -0.020 0.000 1.163 83 Y CA 0.793 58.907 58.100 0.023 0.000 1.135 83 Y CB -1.822 36.651 38.460 0.022 0.000 0.970 83 Y HN -0.052 nan 8.280 nan 0.000 0.498 84 M N -0.585 119.053 119.600 0.065 0.000 2.080 84 M HA -0.232 4.238 4.480 -0.017 0.000 0.260 84 M C 2.522 178.775 176.300 -0.079 0.000 1.068 84 M CA 1.931 57.084 55.300 -0.245 0.000 1.109 84 M CB -0.616 31.569 32.600 -0.691 0.000 1.342 84 M HN 0.259 nan 8.290 nan 0.000 0.405 85 A N 0.445 123.358 122.820 0.156 0.000 1.892 85 A HA -0.244 4.066 4.320 -0.017 0.000 0.218 85 A C 1.880 179.598 177.584 0.224 0.000 1.188 85 A CA 2.448 54.651 52.037 0.278 0.000 0.631 85 A CB -1.062 18.055 19.000 0.196 0.000 0.822 85 A HN 0.533 nan 8.150 nan 0.000 0.447 86 N N -0.654 118.153 118.700 0.178 0.000 2.058 86 N HA -0.158 4.572 4.740 -0.017 0.000 0.191 86 N C 1.933 177.552 175.510 0.183 0.000 1.037 86 N CA 1.800 54.948 53.050 0.163 0.000 0.848 86 N CB -0.267 38.317 38.487 0.162 0.000 1.021 86 N HN 0.412 nan 8.380 nan 0.000 0.422 87 Q N -0.760 119.160 119.800 0.200 0.000 2.124 87 Q HA -0.159 4.171 4.340 -0.017 0.000 0.202 87 Q C 1.682 177.929 176.000 0.411 0.000 0.977 87 Q CA 0.943 56.930 55.803 0.307 0.000 0.850 87 Q CB -0.651 28.231 28.738 0.240 0.000 0.901 87 Q HN 0.557 nan 8.270 nan 0.000 0.429 88 Y N 1.925 122.294 120.300 0.115 0.000 2.315 88 Y HA -0.218 4.321 4.550 -0.018 0.000 0.288 88 Y C 1.942 177.909 175.900 0.110 0.000 1.154 88 Y CA 1.283 59.440 58.100 0.096 0.000 1.229 88 Y CB -0.014 38.471 38.460 0.042 0.000 0.980 88 Y HN 0.021 nan 8.280 nan 0.000 0.540 89 K N -1.491 118.996 120.400 0.144 0.000 2.103 89 K HA -0.260 4.050 4.320 -0.017 0.000 0.207 89 K C 1.940 178.534 176.600 -0.010 0.000 1.048 89 K CA 1.788 58.091 56.287 0.026 0.000 0.930 89 K CB -0.291 32.249 32.500 0.066 0.000 0.716 89 K HN 0.459 nan 8.250 nan 0.000 0.444 90 H N -0.880 118.145 119.070 -0.075 0.000 2.370 90 H HA 0.041 4.590 4.556 -0.012 0.000 0.304 90 H C 1.407 176.566 175.328 -0.282 0.000 1.055 90 H CA 1.370 57.285 56.048 -0.221 0.000 1.373 90 H CB 0.011 29.573 29.762 -0.333 0.000 1.423 90 H HN 0.052 nan 8.280 nan 0.000 0.533 91 F N 0.878 120.743 119.950 -0.141 0.000 2.456 91 F HA 0.079 4.594 4.527 -0.020 0.000 0.298 91 F C 2.465 178.144 175.800 -0.203 0.000 1.104 91 F CA 0.772 58.661 58.000 -0.185 0.000 1.435 91 F CB -0.088 38.901 39.000 -0.018 0.000 1.078 91 F HN 0.147 nan 8.300 nan 0.000 0.546 92 K N 0.590 120.865 120.400 -0.209 0.000 2.074 92 K HA -0.208 4.102 4.320 -0.017 0.000 0.209 92 K C 1.999 178.476 176.600 -0.206 0.000 1.048 92 K CA 1.815 57.883 56.287 -0.366 0.000 0.926 92 K CB -0.235 31.757 32.500 -0.846 0.000 0.713 92 K HN 0.282 nan 8.250 nan 0.000 0.444 93 S N -0.507 115.050 115.700 -0.238 0.000 2.605 93 S HA 0.090 4.550 4.470 -0.017 0.000 0.217 93 S C 1.057 175.542 174.600 -0.192 0.000 0.958 93 S CA -0.274 57.813 58.200 -0.188 0.000 0.919 93 S CB 0.490 63.579 63.200 -0.186 0.000 0.780 93 S HN 0.242 nan 8.310 nan 0.000 0.507 94 Q N 0.833 120.507 119.800 -0.210 0.000 2.280 94 Q HA 0.278 4.608 4.340 -0.017 0.000 0.201 94 Q C 1.185 177.176 176.000 -0.015 0.000 0.890 94 Q CA 0.555 56.275 55.803 -0.139 0.000 0.947 94 Q CB 0.341 28.976 28.738 -0.172 0.000 1.081 94 Q HN 0.800 nan 8.270 nan 0.000 0.502 95 G N 0.623 109.417 108.800 -0.009 0.000 2.147 95 G HA2 -0.238 3.713 3.960 -0.017 0.000 0.244 95 G HA3 -0.238 3.713 3.960 -0.017 0.000 0.244 95 G C 0.084 175.029 174.900 0.076 0.000 1.005 95 G CA 0.250 45.367 45.100 0.029 0.000 0.713 95 G HN 0.212 nan 8.290 nan 0.000 0.515 96 V N 0.136 120.122 119.914 0.120 0.000 2.509 96 V HA 0.638 4.748 4.120 -0.017 0.000 0.284 96 V C 0.411 176.622 176.094 0.195 0.000 1.047 96 V CA -0.448 61.944 62.300 0.153 0.000 0.952 96 V CB 1.779 33.706 31.823 0.173 0.000 0.988 96 V HN 0.413 nan 8.190 nan 0.000 0.469 97 E N 3.577 123.877 120.200 0.166 0.000 2.207 97 E HA 0.587 4.927 4.350 -0.017 0.000 0.270 97 E C -1.056 175.602 176.600 0.097 0.000 0.927 97 E CA -0.504 56.008 56.400 0.186 0.000 0.799 97 E CB 1.576 31.353 29.700 0.128 0.000 1.172 97 E HN 0.549 nan 8.360 nan 0.000 0.404 98 I N 3.406 123.957 120.570 -0.033 0.000 2.359 98 I HA 0.329 4.489 4.170 -0.017 0.000 0.294 98 I C -0.836 175.238 176.117 -0.073 0.000 0.987 98 I CA -0.976 60.211 61.300 -0.188 0.000 1.225 98 I CB 1.566 39.155 38.000 -0.685 0.000 1.366 98 I HN 0.212 nan 8.210 nan 0.000 0.466 99 V N 6.073 125.979 119.914 -0.013 0.000 2.376 99 V HA 0.538 4.648 4.120 -0.017 0.000 0.287 99 V C 0.058 176.163 176.094 0.018 0.000 1.015 99 V CA -0.586 61.734 62.300 0.034 0.000 0.834 99 V CB 1.463 33.327 31.823 0.068 0.000 1.001 99 V HN 0.801 nan 8.190 nan 0.000 0.428 100 A N 5.112 127.998 122.820 0.110 0.000 2.322 100 A HA 0.727 5.037 4.320 -0.017 0.000 0.327 100 A C -0.431 177.408 177.584 0.425 0.000 1.394 100 A CA -0.440 51.732 52.037 0.224 0.000 0.921 100 A CB 0.797 19.918 19.000 0.202 0.000 1.153 100 A HN 0.657 nan 8.150 nan 0.000 0.523 101 V N 4.705 124.726 119.914 0.179 0.000 2.353 101 V HA 0.103 4.213 4.120 -0.017 0.000 0.264 101 V C 0.714 176.745 176.094 -0.105 0.000 1.049 101 V CA -0.738 61.535 62.300 -0.046 0.000 0.896 101 V CB 0.604 32.103 31.823 -0.540 0.000 1.025 101 V HN 0.920 nan 8.190 nan 0.000 0.475 102 N N 4.179 122.740 118.700 -0.231 0.000 2.497 102 N HA 0.092 4.822 4.740 -0.017 0.000 0.268 102 N C -0.531 174.714 175.510 -0.441 0.000 1.171 102 N CA -0.301 52.236 53.050 -0.855 0.000 0.948 102 N CB 1.674 39.723 38.487 -0.729 0.000 1.069 102 N HN 0.404 nan 8.380 nan 0.000 0.460 103 V N 3.895 123.535 119.914 -0.456 0.000 2.299 103 V HA 0.283 4.393 4.120 -0.017 0.000 0.255 103 V C 1.374 177.441 176.094 -0.045 0.000 1.100 103 V CA 0.425 62.643 62.300 -0.137 0.000 0.938 103 V CB -0.015 31.797 31.823 -0.018 0.000 1.139 103 V HN 1.024 nan 8.190 nan 0.000 0.490 104 G N 3.941 112.715 108.800 -0.043 0.000 2.179 104 G HA2 -0.216 3.734 3.960 -0.017 0.000 0.260 104 G HA3 -0.216 3.734 3.960 -0.017 0.000 0.260 104 G C 0.105 175.008 174.900 0.005 0.000 0.977 104 G CA 0.234 45.336 45.100 0.004 0.000 0.641 104 G HN 0.593 nan 8.290 nan 0.000 0.533 105 E N 0.575 120.751 120.200 -0.040 0.000 2.280 105 E HA 0.566 4.906 4.350 -0.017 0.000 0.261 105 E C 0.817 177.410 176.600 -0.012 0.000 1.088 105 E CA -0.057 56.333 56.400 -0.017 0.000 0.915 105 E CB 0.994 30.661 29.700 -0.056 0.000 1.141 105 E HN 0.459 nan 8.360 nan 0.000 0.433 106 S N 0.271 115.983 115.700 0.019 0.000 2.603 106 S HA 0.083 4.543 4.470 -0.017 0.000 0.268 106 S C 0.966 175.597 174.600 0.052 0.000 1.317 106 S CA -0.563 57.658 58.200 0.034 0.000 1.012 106 S CB 1.424 64.650 63.200 0.043 0.000 0.926 106 S HN 0.607 nan 8.310 nan 0.000 0.539 107 K N 0.061 120.495 120.400 0.057 0.000 2.113 107 K HA -0.171 4.139 4.320 -0.017 0.000 0.208 107 K C 1.744 178.416 176.600 0.121 0.000 1.047 107 K CA 1.598 57.932 56.287 0.080 0.000 0.928 107 K CB -0.345 32.190 32.500 0.058 0.000 0.716 107 K HN 0.716 nan 8.250 nan 0.000 0.446 108 I N 0.483 121.119 120.570 0.109 0.000 2.286 108 I HA -0.157 4.003 4.170 -0.017 0.000 0.245 108 I C 1.928 178.163 176.117 0.196 0.000 1.104 108 I CA 1.353 62.744 61.300 0.152 0.000 1.397 108 I CB -0.223 37.842 38.000 0.107 0.000 1.072 108 I HN 0.143 nan 8.210 nan 0.000 0.417 109 A N -0.541 122.369 122.820 0.149 0.000 1.969 109 A HA -0.097 4.213 4.320 -0.017 0.000 0.218 109 A C 2.330 180.039 177.584 0.207 0.000 1.169 109 A CA 1.818 53.950 52.037 0.159 0.000 0.635 109 A CB -1.046 18.022 19.000 0.113 0.000 0.810 109 A HN 0.308 nan 8.150 nan 0.000 0.445 110 V N 0.013 120.042 119.914 0.192 0.000 2.307 110 V HA -0.252 3.858 4.120 -0.017 0.000 0.245 110 V C 2.555 178.847 176.094 0.331 0.000 1.045 110 V CA 2.024 64.490 62.300 0.277 0.000 1.024 110 V CB -0.992 30.952 31.823 0.201 0.000 0.651 110 V HN 0.857 nan 8.190 nan 0.000 0.449 111 H N 0.802 119.982 119.070 0.182 0.000 2.353 111 H HA -0.170 4.377 4.556 -0.016 0.000 0.300 111 H C 2.095 177.510 175.328 0.146 0.000 1.090 111 H CA 2.251 58.384 56.048 0.141 0.000 1.327 111 H CB -0.176 29.639 29.762 0.088 0.000 1.383 111 H HN 0.558 nan 8.280 nan 0.000 0.508 112 N N -0.327 118.351 118.700 -0.037 0.000 2.025 112 N HA -0.176 4.554 4.740 -0.017 0.000 0.194 112 N C 1.901 177.409 175.510 -0.004 0.000 1.044 112 N CA 1.325 54.318 53.050 -0.094 0.000 0.851 112 N CB -0.338 38.203 38.487 0.090 0.000 1.036 112 N HN 0.158 nan 8.380 nan 0.000 0.422 113 F N 1.542 121.534 119.950 0.070 0.000 2.161 113 F HA -0.155 4.362 4.527 -0.017 0.000 0.300 113 F C 2.269 178.161 175.800 0.153 0.000 1.089 113 F CA 1.375 59.491 58.000 0.193 0.000 1.282 113 F CB -0.080 39.095 39.000 0.292 0.000 1.010 113 F HN 0.023 nan 8.300 nan 0.000 0.485 114 M N -0.417 119.334 119.600 0.252 0.000 2.099 114 M HA -0.208 4.262 4.480 -0.017 0.000 0.262 114 M C 2.197 178.436 176.300 -0.102 0.000 1.067 114 M CA 1.753 57.107 55.300 0.089 0.000 1.124 114 M CB -0.413 32.226 32.600 0.065 0.000 1.353 114 M HN -0.099 nan 8.290 nan 0.000 0.410 115 K N 0.204 120.480 120.400 -0.207 0.000 2.044 115 K HA -0.131 4.179 4.320 -0.017 0.000 0.210 115 K C 1.902 178.328 176.600 -0.291 0.000 1.049 115 K CA 1.990 58.126 56.287 -0.252 0.000 0.927 115 K CB -0.193 32.087 32.500 -0.365 0.000 0.713 115 K HN 0.157 nan 8.250 nan 0.000 0.443 116 S N -0.933 114.519 115.700 -0.414 0.000 2.428 116 S HA -0.056 4.404 4.470 -0.017 0.000 0.230 116 S C 0.750 174.733 174.600 -1.029 0.000 1.014 116 S CA 0.855 58.620 58.200 -0.724 0.000 0.957 116 S CB -0.134 62.497 63.200 -0.949 0.000 0.784 116 S HN 0.323 nan 8.310 nan 0.000 0.499 117 Y N 0.669 120.779 120.300 -0.317 0.000 2.636 117 Y HA 0.394 4.933 4.550 -0.018 0.000 0.260 117 Y C 1.417 177.225 175.900 -0.153 0.000 1.177 117 Y CA -0.674 57.264 58.100 -0.270 0.000 1.209 117 Y CB -0.178 38.029 38.460 -0.421 0.000 1.166 117 Y HN 0.208 nan 8.280 nan 0.000 0.531 118 G N 1.197 109.924 108.800 -0.121 0.000 2.366 118 G HA2 -0.274 3.676 3.960 -0.017 0.000 0.299 118 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.299 118 G C -0.050 174.783 174.900 -0.112 0.000 1.020 118 G CA 0.215 45.256 45.100 -0.098 0.000 1.026 118 G HN 0.168 nan 8.290 nan 0.000 0.512 119 V N 0.907 120.698 119.914 -0.206 0.000 2.585 119 V HA 0.233 4.343 4.120 -0.017 0.000 0.296 119 V C 1.209 177.032 176.094 -0.451 0.000 1.035 119 V CA 0.633 62.617 62.300 -0.526 0.000 1.084 119 V CB 1.306 32.682 31.823 -0.745 0.000 0.953 119 V HN 0.776 nan 8.190 nan 0.000 0.483 120 N N 3.374 121.807 118.700 -0.445 0.000 2.170 120 N HA 0.124 4.854 4.740 -0.017 0.000 0.222 120 N C -0.473 175.020 175.510 -0.028 0.000 1.218 120 N CA -0.297 52.687 53.050 -0.111 0.000 0.889 120 N CB 0.294 38.839 38.487 0.096 0.000 1.083 120 N HN 0.465 nan 8.380 nan 0.000 0.520 121 F N -0.963 118.872 119.950 -0.193 0.000 2.575 121 F HA 0.861 5.378 4.527 -0.017 0.000 0.330 121 F C -2.704 172.959 175.800 -0.228 0.000 1.056 121 F CA -3.141 54.621 58.000 -0.396 0.000 0.964 121 F CB -0.176 38.280 39.000 -0.908 0.000 1.258 121 F HN -0.323 nan 8.300 nan 0.000 0.484 122 P HA 0.242 nan 4.420 nan 0.000 0.267 122 P C -1.033 176.355 177.300 0.146 0.000 1.205 122 P CA -0.122 63.029 63.100 0.085 0.000 0.765 122 P CB 1.077 32.830 31.700 0.089 0.000 0.828 123 V N 4.300 124.292 119.914 0.129 0.000 2.577 123 V HA 0.436 4.546 4.120 -0.017 0.000 0.303 123 V C 0.312 176.525 176.094 0.199 0.000 1.042 123 V CA -0.680 61.752 62.300 0.221 0.000 0.872 123 V CB 2.152 34.122 31.823 0.245 0.000 0.998 123 V HN 0.448 nan 8.190 nan 0.000 0.423 124 V N 3.029 123.066 119.914 0.206 0.000 3.103 124 V HA 0.705 4.815 4.120 -0.017 0.000 0.318 124 V C -0.694 175.464 176.094 0.106 0.000 1.114 124 V CA -1.013 61.374 62.300 0.145 0.000 1.020 124 V CB 2.319 34.230 31.823 0.146 0.000 1.085 124 V HN 0.626 nan 8.190 nan 0.000 0.446 125 L N 1.618 122.882 121.223 0.068 0.000 2.337 125 L HA 0.443 4.773 4.340 -0.017 0.000 0.269 125 L C -0.491 176.381 176.870 0.003 0.000 1.018 125 L CA -0.252 54.602 54.840 0.023 0.000 0.876 125 L CB 1.154 43.236 42.059 0.038 0.000 1.236 125 L HN 0.770 nan 8.230 nan 0.000 0.436 126 D N 1.557 121.937 120.400 -0.033 0.000 2.688 126 D HA -0.018 4.612 4.640 -0.017 0.000 0.228 126 D C 1.641 177.933 176.300 -0.014 0.000 1.116 126 D CA 0.042 54.027 54.000 -0.026 0.000 1.023 126 D CB 0.606 41.390 40.800 -0.027 0.000 1.100 126 D HN 0.617 nan 8.370 nan 0.000 0.487 127 T N -0.890 113.662 114.554 -0.002 0.000 2.684 127 T HA -0.239 4.101 4.350 -0.017 0.000 0.267 127 T C 1.491 176.194 174.700 0.004 0.000 1.036 127 T CA 1.145 63.245 62.100 0.001 0.000 1.148 127 T CB -0.142 68.732 68.868 0.011 0.000 0.863 127 T HN 0.090 nan 8.240 nan 0.000 0.436 128 D N 0.735 121.139 120.400 0.007 0.000 2.328 128 D HA 0.146 4.776 4.640 -0.017 0.000 0.226 128 D C 1.043 177.346 176.300 0.004 0.000 1.066 128 D CA -0.120 53.884 54.000 0.006 0.000 0.861 128 D CB -0.302 40.504 40.800 0.009 0.000 0.912 128 D HN 0.501 nan 8.370 nan 0.000 0.521 129 R N -1.253 119.250 120.500 0.005 0.000 3.989 129 R HA -0.252 4.078 4.340 -0.017 0.000 0.377 129 R C 1.356 177.656 176.300 0.001 0.000 1.158 129 R CA 1.024 57.128 56.100 0.006 0.000 1.035 129 R CB -1.706 28.599 30.300 0.007 0.000 1.557 129 R HN 0.342 nan 8.270 nan 0.000 0.551 130 Q N 0.160 119.961 119.800 0.003 0.000 2.170 130 Q HA -0.095 4.235 4.340 -0.017 0.000 0.203 130 Q C 1.921 177.925 176.000 0.006 0.000 0.976 130 Q CA 1.795 57.601 55.803 0.005 0.000 0.858 130 Q CB 0.143 28.891 28.738 0.017 0.000 0.907 130 Q HN 0.328 nan 8.270 nan 0.000 0.433 131 V N 0.864 120.775 119.914 -0.005 0.000 2.358 131 V HA -0.238 3.872 4.120 -0.017 0.000 0.246 131 V C 2.150 178.276 176.094 0.053 0.000 1.047 131 V CA 1.329 63.621 62.300 -0.014 0.000 1.035 131 V CB -0.549 31.100 31.823 -0.290 0.000 0.658 131 V HN 0.319 nan 8.190 nan 0.000 0.452 132 L N 0.580 121.802 121.223 -0.002 0.000 2.012 132 L HA -0.214 4.116 4.340 -0.017 0.000 0.210 132 L C 2.110 178.885 176.870 -0.158 0.000 1.073 132 L CA 2.242 56.962 54.840 -0.200 0.000 0.748 132 L CB -0.745 41.263 42.059 -0.085 0.000 0.891 132 L HN 0.287 nan 8.230 nan 0.000 0.431 133 D N -0.122 120.237 120.400 -0.068 0.000 2.144 133 D HA -0.101 4.529 4.640 -0.017 0.000 0.200 133 D C 2.240 178.507 176.300 -0.056 0.000 0.978 133 D CA 1.337 55.305 54.000 -0.053 0.000 0.833 133 D CB -0.225 40.555 40.800 -0.032 0.000 0.961 133 D HN 0.530 nan 8.370 nan 0.000 0.470 134 A N 0.049 122.847 122.820 -0.037 0.000 1.940 134 A HA -0.205 4.105 4.320 -0.017 0.000 0.219 134 A C 1.739 179.194 177.584 -0.215 0.000 1.176 134 A CA 1.133 53.121 52.037 -0.081 0.000 0.631 134 A CB -0.866 18.122 19.000 -0.019 0.000 0.814 134 A HN 0.261 nan 8.150 nan 0.000 0.446 135 Y N -1.146 119.021 120.300 -0.223 0.000 2.511 135 Y HA 0.144 4.685 4.550 -0.016 0.000 0.279 135 Y C 0.587 176.389 175.900 -0.164 0.000 1.157 135 Y CA 0.310 58.218 58.100 -0.318 0.000 1.300 135 Y CB 0.217 38.319 38.460 -0.598 0.000 1.052 135 Y HN 0.481 nan 8.280 nan 0.000 0.529 136 D N 0.098 120.468 120.400 -0.050 0.000 2.705 136 D HA -0.167 4.463 4.640 -0.017 0.000 0.240 136 D C -1.009 175.298 176.300 0.010 0.000 1.137 136 D CA 0.242 54.230 54.000 -0.021 0.000 0.677 136 D CB -1.132 39.662 40.800 -0.010 0.000 1.049 136 D HN -0.038 nan 8.370 nan 0.000 0.427 137 V N 1.154 121.034 119.914 -0.057 0.000 2.498 137 V HA 0.432 4.542 4.120 -0.017 0.000 0.279 137 V C 1.341 177.412 176.094 -0.039 0.000 1.048 137 V CA 0.355 62.618 62.300 -0.062 0.000 0.967 137 V CB 1.743 33.410 31.823 -0.260 0.000 0.988 137 V HN 0.310 nan 8.190 nan 0.000 0.473 138 S N 3.767 119.459 115.700 -0.013 0.000 2.942 138 S HA 0.260 4.720 4.470 -0.017 0.000 0.220 138 S C -1.892 172.721 174.600 0.022 0.000 0.945 138 S CA 0.072 58.272 58.200 0.001 0.000 0.851 138 S CB -0.185 63.014 63.200 -0.001 0.000 0.820 138 S HN 0.765 nan 8.310 nan 0.000 0.624 139 P HA 0.427 nan 4.420 nan 0.000 0.286 139 P C -1.329 176.005 177.300 0.056 0.000 1.269 139 P CA 0.019 63.143 63.100 0.040 0.000 0.787 139 P CB 0.657 32.369 31.700 0.020 0.000 0.920 140 L N 5.074 126.358 121.223 0.102 0.000 2.317 140 L HA 0.463 4.793 4.340 -0.017 0.000 0.281 140 L C -1.931 174.986 176.870 0.077 0.000 1.024 140 L CA -2.091 52.808 54.840 0.099 0.000 0.810 140 L CB 1.676 43.809 42.059 0.123 0.000 1.240 140 L HN 0.281 nan 8.230 nan 0.000 0.427 141 P HA 0.324 nan 4.420 nan 0.000 0.276 141 P C -0.888 176.461 177.300 0.081 0.000 1.252 141 P CA -0.376 62.785 63.100 0.100 0.000 0.802 141 P CB 0.998 32.776 31.700 0.129 0.000 1.035 142 T N 0.386 115.009 114.554 0.115 0.000 2.971 142 T HA 0.448 4.788 4.350 -0.017 0.000 0.304 142 T C -0.911 173.794 174.700 0.008 0.000 1.038 142 T CA -0.319 61.779 62.100 -0.005 0.000 1.007 142 T CB 1.101 69.933 68.868 -0.060 0.000 1.055 142 T HN 0.249 nan 8.240 nan 0.000 0.451 143 T N 3.373 117.791 114.554 -0.227 0.000 2.823 143 T HA 0.670 5.010 4.350 -0.017 0.000 0.279 143 T C -1.000 173.405 174.700 -0.493 0.000 0.998 143 T CA -0.394 61.517 62.100 -0.315 0.000 0.994 143 T CB 0.437 69.000 68.868 -0.508 0.000 0.960 143 T HN 0.324 nan 8.240 nan 0.000 0.448 144 F N 2.300 122.125 119.950 -0.207 0.000 2.444 144 F HA 0.525 5.042 4.527 -0.016 0.000 0.342 144 F C -0.094 175.560 175.800 -0.244 0.000 1.121 144 F CA -1.094 56.817 58.000 -0.147 0.000 0.997 144 F CB 1.146 40.164 39.000 0.029 0.000 1.130 144 F HN 0.222 nan 8.300 nan 0.000 0.454 145 L N 5.301 126.472 121.223 -0.086 0.000 2.264 145 L HA 0.518 4.848 4.340 -0.017 0.000 0.289 145 L C -0.603 176.277 176.870 0.017 0.000 1.044 145 L CA -0.336 54.437 54.840 -0.112 0.000 0.807 145 L CB 0.934 42.876 42.059 -0.196 0.000 1.192 145 L HN 0.518 nan 8.230 nan 0.000 0.425 146 I N 3.605 124.196 120.570 0.035 0.000 2.362 146 I HA 0.245 4.405 4.170 -0.017 0.000 0.289 146 I C -0.071 176.074 176.117 0.046 0.000 0.994 146 I CA -0.705 60.631 61.300 0.060 0.000 1.158 146 I CB 1.609 39.655 38.000 0.076 0.000 1.315 146 I HN 0.645 nan 8.210 nan 0.000 0.451 147 N N 7.189 125.914 118.700 0.042 0.000 2.381 147 N HA 0.284 5.014 4.740 -0.017 0.000 0.254 147 N C -2.242 173.289 175.510 0.035 0.000 1.264 147 N CA -1.980 51.093 53.050 0.038 0.000 0.942 147 N CB -0.145 38.362 38.487 0.034 0.000 1.190 147 N HN 0.164 nan 8.380 nan 0.000 0.495 148 P HA -0.116 nan 4.420 nan 0.000 0.220 148 P C 0.133 177.446 177.300 0.021 0.000 1.144 148 P CA 1.430 64.547 63.100 0.028 0.000 0.800 148 P CB 0.106 31.822 31.700 0.027 0.000 0.772 149 E N -1.682 118.531 120.200 0.021 0.000 2.435 149 E HA 0.223 4.563 4.350 -0.017 0.000 0.195 149 E C 1.431 178.040 176.600 0.016 0.000 1.029 149 E CA 0.759 57.169 56.400 0.017 0.000 0.865 149 E CB -0.681 29.029 29.700 0.016 0.000 0.833 149 E HN 0.178 nan 8.360 nan 0.000 0.510 150 G N 0.615 109.428 108.800 0.022 0.000 2.134 150 G HA2 -0.206 3.744 3.960 -0.017 0.000 0.209 150 G HA3 -0.206 3.744 3.960 -0.017 0.000 0.209 150 G C -0.206 174.714 174.900 0.032 0.000 0.993 150 G CA -0.298 44.816 45.100 0.023 0.000 0.669 150 G HN 0.038 nan 8.290 nan 0.000 0.519 151 K N 0.378 120.800 120.400 0.036 0.000 2.156 151 K HA 0.673 4.983 4.320 -0.017 0.000 0.254 151 K C 0.227 176.865 176.600 0.064 0.000 0.950 151 K CA -0.906 55.406 56.287 0.042 0.000 0.849 151 K CB 2.548 35.068 32.500 0.033 0.000 1.100 151 K HN 0.095 nan 8.250 nan 0.000 0.434 152 V N 2.635 122.600 119.914 0.085 0.000 2.470 152 V HA -0.013 4.097 4.120 -0.017 0.000 0.276 152 V C 1.424 177.568 176.094 0.082 0.000 1.040 152 V CA -0.175 62.202 62.300 0.128 0.000 1.008 152 V CB 0.885 32.834 31.823 0.211 0.000 0.990 152 V HN 0.709 nan 8.190 nan 0.000 0.477 153 V N 2.142 122.090 119.914 0.057 0.000 3.644 153 V HA 0.451 4.561 4.120 -0.017 0.000 0.267 153 V C 0.404 176.502 176.094 0.006 0.000 1.277 153 V CA 0.577 62.895 62.300 0.030 0.000 1.096 153 V CB -0.237 31.601 31.823 0.024 0.000 0.828 153 V HN 0.788 nan 8.190 nan 0.000 0.446 154 K N -0.121 120.270 120.400 -0.015 0.000 2.589 154 K HA 0.613 4.923 4.320 -0.017 0.000 0.265 154 K C -1.969 174.537 176.600 -0.157 0.000 0.935 154 K CA -0.469 55.763 56.287 -0.091 0.000 0.850 154 K CB 2.617 35.023 32.500 -0.158 0.000 1.372 154 K HN -0.046 nan 8.250 nan 0.000 0.420 155 V N 3.465 123.257 119.914 -0.204 0.000 2.417 155 V HA 0.562 4.672 4.120 -0.017 0.000 0.291 155 V C -0.798 175.066 176.094 -0.384 0.000 1.024 155 V CA -0.824 61.237 62.300 -0.397 0.000 0.861 155 V CB 1.587 33.191 31.823 -0.366 0.000 0.985 155 V HN 0.530 nan 8.190 nan 0.000 0.436 156 V N 4.420 124.058 119.914 -0.460 0.000 2.444 156 V HA 0.678 4.788 4.120 -0.017 0.000 0.294 156 V C 0.188 176.149 176.094 -0.222 0.000 1.022 156 V CA -0.258 61.849 62.300 -0.320 0.000 0.850 156 V CB 2.142 33.718 31.823 -0.411 0.000 0.992 156 V HN 1.073 nan 8.190 nan 0.000 0.426 157 T N 1.173 115.650 114.554 -0.127 0.000 2.907 157 T HA 0.938 5.278 4.350 -0.017 0.000 0.290 157 T C 0.351 175.038 174.700 -0.023 0.000 1.066 157 T CA 0.073 62.127 62.100 -0.077 0.000 1.012 157 T CB 1.902 70.722 68.868 -0.079 0.000 1.184 157 T HN 1.800 nan 8.240 nan 0.000 0.522 158 G N 0.631 109.428 108.800 -0.005 0.000 2.512 158 G HA2 -0.060 3.890 3.960 -0.017 0.000 0.240 158 G HA3 -0.060 3.890 3.960 -0.017 0.000 0.240 158 G C -0.223 174.681 174.900 0.007 0.000 1.246 158 G CA -0.182 44.917 45.100 -0.000 0.000 0.919 158 G HN 1.125 nan 8.290 nan 0.000 0.577 159 T N 1.718 116.260 114.554 -0.021 0.000 2.829 159 T HA 0.650 4.990 4.350 -0.017 0.000 0.282 159 T C 0.416 175.145 174.700 0.048 0.000 0.990 159 T CA -0.021 62.031 62.100 -0.080 0.000 1.028 159 T CB 0.801 69.525 68.868 -0.241 0.000 0.951 159 T HN 0.498 nan 8.240 nan 0.000 0.460 160 M N 3.252 122.960 119.600 0.181 0.000 2.227 160 M HA 0.338 4.808 4.480 -0.017 0.000 0.335 160 M C 0.661 177.159 176.300 0.331 0.000 1.053 160 M CA -0.911 54.544 55.300 0.258 0.000 0.973 160 M CB 1.856 34.658 32.600 0.336 0.000 1.623 160 M HN 0.675 nan 8.290 nan 0.000 0.434 161 T N -2.135 112.518 114.554 0.166 0.000 2.874 161 T HA 0.209 4.549 4.350 -0.017 0.000 0.281 161 T C 0.877 175.502 174.700 -0.126 0.000 0.994 161 T CA -0.653 61.487 62.100 0.067 0.000 1.015 161 T CB 1.460 70.313 68.868 -0.024 0.000 1.028 161 T HN 0.822 nan 8.240 nan 0.000 0.523 162 E N 0.115 119.955 120.200 -0.600 0.000 2.153 162 E HA -0.158 4.182 4.350 -0.017 0.000 0.194 162 E C 2.128 178.597 176.600 -0.218 0.000 0.988 162 E CA 1.076 57.129 56.400 -0.579 0.000 0.811 162 E CB -0.222 28.930 29.700 -0.914 0.000 0.746 162 E HN 0.700 nan 8.360 nan 0.000 0.466 163 S N -0.159 115.424 115.700 -0.194 0.000 2.368 163 S HA -0.179 4.281 4.470 -0.017 0.000 0.225 163 S C 1.949 176.488 174.600 -0.101 0.000 1.030 163 S CA 1.398 59.527 58.200 -0.119 0.000 0.999 163 S CB -0.114 63.015 63.200 -0.120 0.000 0.844 163 S HN 0.289 nan 8.310 nan 0.000 0.459 164 M N 0.264 119.772 119.600 -0.153 0.000 2.117 164 M HA -0.033 4.437 4.480 -0.017 0.000 0.262 164 M C 2.044 178.124 176.300 -0.366 0.000 1.065 164 M CA 1.425 56.520 55.300 -0.342 0.000 1.114 164 M CB -0.460 31.990 32.600 -0.250 0.000 1.361 164 M HN 0.344 nan 8.290 nan 0.000 0.408 165 I N -0.832 119.713 120.570 -0.041 0.000 2.142 165 I HA -0.347 3.813 4.170 -0.017 0.000 0.240 165 I C 2.721 178.829 176.117 -0.015 0.000 1.078 165 I CA 1.349 62.715 61.300 0.110 0.000 1.343 165 I CB -0.750 37.299 38.000 0.081 0.000 1.046 165 I HN 0.400 nan 8.210 nan 0.000 0.405 166 H N 1.339 120.352 119.070 -0.095 0.000 2.321 166 H HA -0.249 4.302 4.556 -0.008 0.000 0.295 166 H C 1.499 176.770 175.328 -0.095 0.000 1.102 166 H CA 2.449 58.471 56.048 -0.043 0.000 1.266 166 H CB -0.066 29.723 29.762 0.045 0.000 1.363 166 H HN 0.331 nan 8.280 nan 0.000 0.492 167 D N -0.277 120.076 120.400 -0.079 0.000 2.194 167 D HA -0.094 4.536 4.640 -0.017 0.000 0.204 167 D C 2.169 178.418 176.300 -0.085 0.000 0.964 167 D CA 0.524 54.459 54.000 -0.109 0.000 0.846 167 D CB -0.523 40.228 40.800 -0.081 0.000 0.962 167 D HN 0.417 nan 8.370 nan 0.000 0.490 168 Y N 0.759 121.037 120.300 -0.038 0.000 2.181 168 Y HA -0.073 4.470 4.550 -0.012 0.000 0.288 168 Y C 2.460 178.305 175.900 -0.091 0.000 1.146 168 Y CA 0.596 58.686 58.100 -0.017 0.000 1.164 168 Y CB -0.711 37.805 38.460 0.093 0.000 0.982 168 Y HN -0.019 nan 8.280 nan 0.000 0.515 169 M N -0.694 118.818 119.600 -0.147 0.000 2.175 169 M HA -0.200 4.270 4.480 -0.017 0.000 0.264 169 M C 1.992 178.008 176.300 -0.474 0.000 1.063 169 M CA 1.620 56.600 55.300 -0.533 0.000 1.119 169 M CB -0.461 31.260 32.600 -1.465 0.000 1.377 169 M HN 0.182 nan 8.290 nan 0.000 0.415 170 N N 0.952 119.401 118.700 -0.418 0.000 2.149 170 N HA -0.196 4.534 4.740 -0.017 0.000 0.188 170 N C 1.482 177.009 175.510 0.028 0.000 1.019 170 N CA 1.106 54.129 53.050 -0.044 0.000 0.857 170 N CB -0.169 38.294 38.487 -0.041 0.000 0.997 170 N HN 0.177 nan 8.380 nan 0.000 0.426 171 L N 0.822 122.062 121.223 0.029 0.000 2.042 171 L HA -0.056 4.274 4.340 -0.017 0.000 0.210 171 L C 1.688 178.590 176.870 0.053 0.000 1.076 171 L CA 1.626 56.504 54.840 0.064 0.000 0.749 171 L CB -0.480 41.645 42.059 0.109 0.000 0.893 171 L HN 0.492 nan 8.230 nan 0.000 0.432 172 I N -2.741 117.855 120.570 0.043 0.000 3.968 172 I HA 0.128 4.288 4.170 -0.017 0.000 0.328 172 I C 0.699 176.853 176.117 0.060 0.000 1.290 172 I CA -0.467 60.862 61.300 0.048 0.000 1.163 172 I CB -0.565 37.463 38.000 0.047 0.000 1.024 172 I HN 0.116 nan 8.210 nan 0.000 0.413 173 K N 3.705 124.152 120.400 0.079 0.000 2.436 173 K HA 0.224 4.534 4.320 -0.017 0.000 0.275 173 K C -2.202 174.443 176.600 0.075 0.000 0.999 173 K CA -1.205 55.146 56.287 0.105 0.000 0.980 173 K CB -0.502 32.109 32.500 0.185 0.000 0.919 173 K HN 0.017 nan 8.250 nan 0.000 0.484 174 P HA 0.040 nan 4.420 nan 0.000 0.271 174 P C 0.710 178.032 177.300 0.038 0.000 1.380 174 P CA 0.672 63.798 63.100 0.043 0.000 0.992 174 P CB 0.400 32.121 31.700 0.034 0.000 1.230 175 G N 5.112 113.936 108.800 0.039 0.000 2.591 175 G HA2 -0.279 3.671 3.960 -0.017 0.000 0.298 175 G HA3 -0.279 3.671 3.960 -0.017 0.000 0.298 175 G C -0.777 174.146 174.900 0.039 0.000 1.195 175 G CA 0.027 45.148 45.100 0.035 0.000 0.989 175 G HN 0.542 nan 8.290 nan 0.000 0.551 176 E N -0.149 120.066 120.200 0.026 0.000 2.448 176 E HA 0.504 4.845 4.350 -0.017 0.000 0.288 176 E C -0.293 176.308 176.600 0.002 0.000 0.936 176 E CA -0.202 56.211 56.400 0.021 0.000 0.809 176 E CB 1.517 31.233 29.700 0.026 0.000 1.408 176 E HN 0.556 nan 8.360 nan 0.000 0.393 177 T N 0.000 114.544 114.554 -0.017 0.000 3.816 177 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 177 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 177 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 177 T HN 0.000 nan 8.240 nan 0.000 0.658