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 3kls_1_X DATA FIRST_RESID 40 DATA SEQUENCE LHDIRDLHRY YSSESFEYSN VSGKVENYNG SNVVRFNPKD QNHQLFLLGK DATA SEQUENCE DKEQYKEGLQ GQNVFVVQEL IDPNGRLSTV GGVTKKNNKT SETNTPLFVN DATA SEQUENCE KVNGEDLDAS IDSFLIQKEE ISLKELDFKI RQQLVNNYGL YKGTSKYGKI DATA SEQUENCE IINLKDENKV EIDLGDKLQF ERMGDVLNSK DIRGISVTIN Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 40 L HA 0.000 nan 4.340 nan 0.000 0.249 40 L C 0.000 176.890 176.870 0.033 0.000 1.165 40 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 40 L CB 0.000 41.973 42.059 -0.144 0.000 0.961 41 H N 1.483 120.545 119.070 -0.013 0.000 3.852 41 H HA 0.046 4.602 4.556 0.000 0.000 0.267 41 H C -0.578 174.755 175.328 0.009 0.000 0.661 41 H CA 1.248 57.308 56.048 0.020 0.000 0.773 41 H CB -0.639 29.156 29.762 0.055 0.000 1.294 41 H HN 0.355 nan 8.280 nan 0.000 0.301 42 D N 0.960 121.421 120.400 0.102 0.000 3.133 42 D HA 0.018 4.658 4.640 0.000 0.000 0.282 42 D C -0.094 176.202 176.300 -0.006 0.000 1.059 42 D CA -0.132 53.902 54.000 0.057 0.000 0.721 42 D CB 0.533 41.355 40.800 0.037 0.000 1.558 42 D HN 0.460 nan 8.370 nan 0.000 0.467 43 I N 1.896 122.469 120.570 0.005 0.000 2.731 43 I HA 0.081 4.251 4.170 0.000 0.000 0.260 43 I C 2.325 178.435 176.117 -0.011 0.000 1.138 43 I CA 0.201 61.496 61.300 -0.009 0.000 1.461 43 I CB 0.115 38.137 38.000 0.036 0.000 1.128 43 I HN 0.311 nan 8.210 nan 0.000 0.438 44 R N 0.925 121.433 120.500 0.014 0.000 2.083 44 R HA -0.195 4.145 4.340 0.000 0.000 0.237 44 R C 1.814 178.131 176.300 0.029 0.000 1.137 44 R CA 2.244 58.357 56.100 0.021 0.000 0.951 44 R CB -0.234 30.073 30.300 0.013 0.000 0.851 44 R HN 0.396 nan 8.270 nan 0.000 0.434 45 D N 0.371 120.792 120.400 0.036 0.000 2.097 45 D HA -0.126 4.514 4.640 0.000 0.000 0.197 45 D C 1.825 178.211 176.300 0.143 0.000 0.984 45 D CA 1.057 55.153 54.000 0.160 0.000 0.826 45 D CB -0.200 40.725 40.800 0.208 0.000 0.973 45 D HN 0.211 nan 8.370 nan 0.000 0.460 46 L N -0.142 120.953 121.223 -0.213 0.000 2.450 46 L HA -0.133 4.207 4.340 0.000 0.000 0.224 46 L C 2.032 178.616 176.870 -0.477 0.000 1.149 46 L CA 0.889 55.372 54.840 -0.595 0.000 0.816 46 L CB -0.538 40.712 42.059 -1.349 0.000 0.932 46 L HN 0.174 nan 8.230 nan 0.000 0.449 47 H N -0.061 118.866 119.070 -0.237 0.000 2.551 47 H HA 0.083 4.639 4.556 0.000 0.000 0.266 47 H C 2.224 177.592 175.328 0.066 0.000 0.964 47 H CA 0.311 56.390 56.048 0.051 0.000 1.180 47 H CB 0.407 30.223 29.762 0.089 0.000 1.408 47 H HN 0.177 nan 8.280 nan 0.000 0.563 48 R N -1.159 119.455 120.500 0.190 0.000 2.195 48 R HA 0.024 4.364 4.340 0.000 0.000 0.197 48 R C 1.153 177.443 176.300 -0.017 0.000 0.990 48 R CA 0.508 56.636 56.100 0.047 0.000 1.048 48 R CB 0.078 30.310 30.300 -0.114 0.000 0.997 48 R HN 0.340 nan 8.270 nan 0.000 0.502 49 Y N -1.030 119.251 120.300 -0.031 0.000 2.286 49 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 49 Y C 1.441 177.376 175.900 0.058 0.000 1.124 49 Y CA 0.855 58.919 58.100 -0.059 0.000 1.178 49 Y CB 0.089 38.405 38.460 -0.240 0.000 1.010 49 Y HN -0.027 nan 8.280 nan 0.000 0.536 50 Y N -0.498 119.933 120.300 0.219 0.000 2.490 50 Y HA -0.008 4.542 4.550 0.000 0.000 0.281 50 Y C 2.135 177.958 175.900 -0.128 0.000 1.174 50 Y CA 0.052 58.130 58.100 -0.038 0.000 1.295 50 Y CB -0.406 38.025 38.460 -0.049 0.000 1.062 50 Y HN 0.084 nan 8.280 nan 0.000 0.522 51 S N -1.827 113.988 115.700 0.193 0.000 2.575 51 S HA 0.061 4.531 4.470 0.000 0.000 0.215 51 S C 1.032 175.744 174.600 0.187 0.000 0.966 51 S CA -0.072 58.220 58.200 0.153 0.000 0.911 51 S CB -0.587 62.725 63.200 0.187 0.000 0.780 51 S HN 0.240 nan 8.310 nan 0.000 0.514 52 S N 1.757 117.619 115.700 0.269 0.000 2.598 52 S HA 0.202 4.672 4.470 0.000 0.000 0.256 52 S C -0.052 174.723 174.600 0.293 0.000 1.350 52 S CA -0.482 57.871 58.200 0.256 0.000 0.984 52 S CB 0.076 63.435 63.200 0.266 0.000 0.930 52 S HN 0.232 nan 8.310 nan 0.000 0.577 53 E N 1.515 121.818 120.200 0.171 0.000 2.052 53 E HA 0.241 4.591 4.350 0.000 0.000 0.283 53 E C 0.051 176.693 176.600 0.070 0.000 1.071 53 E CA 0.027 56.506 56.400 0.131 0.000 0.851 53 E CB 1.141 30.883 29.700 0.069 0.000 1.066 53 E HN 0.595 nan 8.360 nan 0.000 0.396 54 S N 3.507 119.255 115.700 0.080 0.000 2.603 54 S HA 0.520 4.990 4.470 0.000 0.000 0.268 54 S C -0.548 173.987 174.600 -0.108 0.000 1.317 54 S CA -0.369 57.705 58.200 -0.211 0.000 1.012 54 S CB 0.417 63.511 63.200 -0.178 0.000 0.926 54 S HN 0.397 nan 8.310 nan 0.000 0.539 55 F N 1.061 120.705 119.950 -0.509 0.000 2.686 55 F HA 0.616 5.144 4.527 0.000 0.000 0.311 55 F C -0.915 174.656 175.800 -0.383 0.000 1.128 55 F CA -0.619 57.178 58.000 -0.338 0.000 0.946 55 F CB 1.659 40.498 39.000 -0.268 0.000 1.336 55 F HN 0.630 nan 8.300 nan 0.000 0.457 56 E N 3.049 122.717 120.200 -0.887 0.000 2.366 56 E HA 0.297 4.647 4.350 0.000 0.000 0.278 56 E C -2.195 174.101 176.600 -0.506 0.000 0.923 56 E CA -0.355 55.786 56.400 -0.431 0.000 0.761 56 E CB 2.543 32.155 29.700 -0.148 0.000 1.231 56 E HN 0.788 nan 8.360 nan 0.000 0.443 57 Y N 0.768 120.932 120.300 -0.226 0.000 2.615 57 Y HA 0.517 5.067 4.550 0.000 0.000 0.341 57 Y C -0.437 175.385 175.900 -0.129 0.000 1.089 57 Y CA -0.465 57.548 58.100 -0.146 0.000 1.049 57 Y CB 2.099 40.552 38.460 -0.011 0.000 1.296 57 Y HN 0.714 nan 8.280 nan 0.000 0.470 58 S N 0.654 116.545 115.700 0.320 0.000 2.643 58 S HA 0.352 4.822 4.470 0.000 0.000 0.270 58 S C -0.821 173.715 174.600 -0.108 0.000 1.166 58 S CA -0.544 57.661 58.200 0.008 0.000 0.815 58 S CB 1.852 65.077 63.200 0.042 0.000 1.139 58 S HN 0.948 nan 8.310 nan 0.000 0.472 59 N N -1.158 117.480 118.700 -0.104 0.000 2.828 59 N HA -0.157 4.583 4.740 0.000 0.000 0.248 59 N C 0.080 175.476 175.510 -0.190 0.000 1.044 59 N CA 1.045 54.039 53.050 -0.093 0.000 0.851 59 N CB -1.618 36.859 38.487 -0.016 0.000 1.136 59 N HN 1.132 nan 8.380 nan 0.000 0.572 60 V N -0.896 118.771 119.914 -0.411 0.000 2.353 60 V HA 0.594 4.714 4.120 0.000 0.000 0.264 60 V C 0.478 176.449 176.094 -0.204 0.000 1.049 60 V CA -0.428 61.432 62.300 -0.734 0.000 0.896 60 V CB 1.704 32.422 31.823 -1.843 0.000 1.025 60 V HN 0.198 nan 8.190 nan 0.000 0.475 61 S N 3.981 119.896 115.700 0.359 0.000 2.454 61 S HA 0.916 5.386 4.470 0.000 0.000 0.306 61 S C 0.137 174.987 174.600 0.416 0.000 1.100 61 S CA 0.313 58.716 58.200 0.338 0.000 1.087 61 S CB 1.129 64.419 63.200 0.150 0.000 1.019 61 S HN 1.476 nan 8.310 nan 0.000 0.480 62 G N 2.492 111.439 108.800 0.244 0.000 2.766 62 G HA2 0.691 4.651 3.960 0.000 0.000 0.288 62 G HA3 0.691 4.651 3.960 0.000 0.000 0.288 62 G C -1.907 173.006 174.900 0.021 0.000 1.408 62 G CA -1.028 44.085 45.100 0.021 0.000 0.852 62 G HN 0.806 nan 8.290 nan 0.000 0.487 63 K N -0.147 120.235 120.400 -0.030 0.000 2.545 63 K HA 0.611 4.931 4.320 0.000 0.000 0.252 63 K C -0.435 176.158 176.600 -0.011 0.000 0.948 63 K CA -0.754 55.529 56.287 -0.005 0.000 0.827 63 K CB 2.328 34.818 32.500 -0.016 0.000 1.128 63 K HN 0.537 nan 8.250 nan 0.000 0.429 64 V N 2.669 122.591 119.914 0.013 0.000 2.975 64 V HA -0.114 4.006 4.120 0.000 0.000 0.300 64 V C -0.963 175.126 176.094 -0.009 0.000 1.186 64 V CA 1.080 63.385 62.300 0.009 0.000 1.311 64 V CB 0.047 31.887 31.823 0.029 0.000 0.917 64 V HN 0.975 nan 8.190 nan 0.000 0.512 65 E N 4.745 124.934 120.200 -0.018 0.000 2.304 65 E HA 0.395 4.745 4.350 0.000 0.000 0.277 65 E C -1.212 175.378 176.600 -0.016 0.000 0.898 65 E CA -0.797 55.593 56.400 -0.017 0.000 0.764 65 E CB 0.762 30.449 29.700 -0.022 0.000 1.216 65 E HN 0.736 nan 8.360 nan 0.000 0.419 66 N N 2.882 121.576 118.700 -0.009 0.000 2.406 66 N HA 0.052 4.793 4.740 0.000 0.000 0.251 66 N C 0.218 175.730 175.510 0.003 0.000 1.069 66 N CA -0.525 52.518 53.050 -0.011 0.000 0.947 66 N CB 0.711 39.184 38.487 -0.024 0.000 1.111 66 N HN 0.626 nan 8.380 nan 0.000 0.497 67 Y N 4.684 124.938 120.300 -0.076 0.000 2.044 67 Y HA -0.297 4.253 4.550 0.000 0.000 0.264 67 Y C 1.275 177.173 175.900 -0.004 0.000 1.111 67 Y CA 2.284 60.355 58.100 -0.049 0.000 1.088 67 Y CB -0.448 37.967 38.460 -0.076 0.000 0.981 67 Y HN 0.616 nan 8.280 nan 0.000 0.478 68 N N -0.776 117.211 118.700 -1.188 0.000 2.683 68 N HA 0.166 4.906 4.740 0.000 0.000 0.220 68 N C 2.085 177.391 175.510 -0.340 0.000 1.163 68 N CA 0.932 53.500 53.050 -0.803 0.000 1.149 68 N CB -1.303 36.581 38.487 -1.006 0.000 1.495 68 N HN 0.429 nan 8.380 nan 0.000 0.550 69 G N -0.579 108.075 108.800 -0.244 0.000 2.514 69 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 69 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 69 G C 0.924 175.800 174.900 -0.040 0.000 1.198 69 G CA 1.806 46.853 45.100 -0.088 0.000 0.780 69 G HN 0.528 nan 8.290 nan 0.000 0.565 70 S N -1.868 113.825 115.700 -0.010 0.000 2.483 70 S HA 0.238 4.708 4.470 0.000 0.000 0.280 70 S C -0.223 174.391 174.600 0.023 0.000 1.059 70 S CA -0.344 57.866 58.200 0.016 0.000 1.359 70 S CB 0.596 63.824 63.200 0.045 0.000 1.171 70 S HN 0.375 nan 8.310 nan 0.000 0.625 71 N N -0.259 118.456 118.700 0.025 0.000 3.348 71 N HA 0.613 5.353 4.740 0.000 0.000 0.233 71 N C -2.081 173.396 175.510 -0.055 0.000 1.440 71 N CA -0.118 52.937 53.050 0.009 0.000 0.887 71 N CB 1.877 40.388 38.487 0.039 0.000 1.410 71 N HN -0.019 nan 8.380 nan 0.000 0.502 72 V N 0.074 119.910 119.914 -0.131 0.000 2.885 72 V HA 0.448 4.568 4.120 0.000 0.000 0.254 72 V C -1.046 174.933 176.094 -0.192 0.000 1.772 72 V CA -0.714 61.382 62.300 -0.340 0.000 0.915 72 V CB 1.420 33.007 31.823 -0.393 0.000 1.342 72 V HN 0.630 nan 8.190 nan 0.000 0.459 73 V N 4.322 124.123 119.914 -0.188 0.000 3.084 73 V HA 1.011 5.131 4.120 0.000 0.000 0.311 73 V C -1.158 174.919 176.094 -0.028 0.000 1.311 73 V CA -0.169 62.095 62.300 -0.061 0.000 1.062 73 V CB 2.533 34.371 31.823 0.024 0.000 1.113 73 V HN 1.349 nan 8.190 nan 0.000 0.468 74 R N 0.341 120.849 120.500 0.013 0.000 2.709 74 R HA 0.693 5.033 4.340 0.000 0.000 0.270 74 R C -2.498 173.811 176.300 0.016 0.000 1.038 74 R CA -0.622 55.500 56.100 0.037 0.000 0.872 74 R CB 1.395 31.671 30.300 -0.039 0.000 1.259 74 R HN 0.705 nan 8.270 nan 0.000 0.473 75 F N 0.365 120.341 119.950 0.043 0.000 2.672 75 F HA 0.326 4.853 4.527 0.000 0.000 0.311 75 F C -0.865 174.977 175.800 0.069 0.000 1.113 75 F CA -0.780 57.240 58.000 0.033 0.000 0.996 75 F CB 2.597 41.600 39.000 0.004 0.000 1.286 75 F HN 0.597 nan 8.300 nan 0.000 0.441 76 N N 5.200 124.042 118.700 0.236 0.000 2.602 76 N HA 0.258 4.998 4.740 0.000 0.000 0.238 76 N C -1.810 173.866 175.510 0.277 0.000 1.084 76 N CA -1.464 51.690 53.050 0.173 0.000 0.952 76 N CB 1.169 39.700 38.487 0.074 0.000 1.244 76 N HN 0.297 nan 8.380 nan 0.000 0.512 77 P HA -0.074 nan 4.420 nan 0.000 0.233 77 P C -0.005 177.469 177.300 0.290 0.000 1.167 77 P CA 0.828 64.216 63.100 0.480 0.000 0.770 77 P CB 0.404 32.361 31.700 0.428 0.000 0.837 78 K N -2.949 117.551 120.400 0.166 0.000 3.320 78 K HA -0.062 4.258 4.320 0.000 0.000 0.236 78 K C 0.412 177.035 176.600 0.038 0.000 1.254 78 K CA 1.259 57.605 56.287 0.098 0.000 0.883 78 K CB -2.576 29.986 32.500 0.103 0.000 1.714 78 K HN 0.106 nan 8.250 nan 0.000 0.571 79 D N -0.603 119.804 120.400 0.012 0.000 2.204 79 D HA 0.028 4.668 4.640 0.000 0.000 0.337 79 D C 0.016 176.277 176.300 -0.064 0.000 1.054 79 D CA 1.191 55.175 54.000 -0.028 0.000 0.869 79 D CB 0.625 41.399 40.800 -0.043 0.000 1.548 79 D HN 0.510 nan 8.370 nan 0.000 0.530 80 Q N -0.402 119.341 119.800 -0.095 0.000 2.660 80 Q HA 0.324 4.664 4.340 0.000 0.000 0.393 80 Q C -1.352 174.555 176.000 -0.156 0.000 0.622 80 Q CA -0.506 55.202 55.803 -0.158 0.000 0.944 80 Q CB 0.912 29.490 28.738 -0.267 0.000 1.046 80 Q HN -0.143 nan 8.270 nan 0.000 0.456 81 N N 0.484 119.044 118.700 -0.232 0.000 2.594 81 N HA 0.301 5.041 4.740 0.000 0.000 0.280 81 N C -1.040 174.382 175.510 -0.147 0.000 1.156 81 N CA -0.195 52.774 53.050 -0.134 0.000 0.831 81 N CB 1.135 39.581 38.487 -0.070 0.000 1.379 81 N HN 0.401 nan 8.380 nan 0.000 0.536 82 H N 0.823 119.932 119.070 0.064 0.000 2.277 82 H HA 0.340 4.896 4.556 0.000 0.000 0.301 82 H C -0.047 175.326 175.328 0.075 0.000 1.655 82 H CA 0.178 56.267 56.048 0.069 0.000 1.483 82 H CB 1.250 31.068 29.762 0.093 0.000 1.741 82 H HN 0.469 nan 8.280 nan 0.000 0.712 83 Q N 0.189 120.157 119.800 0.279 0.000 2.482 83 Q HA 0.457 4.797 4.340 0.000 0.000 0.286 83 Q C -2.156 173.980 176.000 0.225 0.000 1.007 83 Q CA -0.853 55.066 55.803 0.192 0.000 0.801 83 Q CB 2.264 31.120 28.738 0.197 0.000 1.455 83 Q HN 0.306 nan 8.270 nan 0.000 0.398 84 L N 2.145 123.467 121.223 0.164 0.000 2.505 84 L HA 0.567 4.907 4.340 0.000 0.000 0.266 84 L C -2.175 174.787 176.870 0.153 0.000 0.954 84 L CA -0.126 54.843 54.840 0.215 0.000 0.852 84 L CB 1.713 43.858 42.059 0.144 0.000 1.282 84 L HN 0.567 nan 8.230 nan 0.000 0.403 85 F N 5.915 125.904 119.950 0.066 0.000 2.334 85 F HA 0.494 5.021 4.527 0.000 0.000 0.367 85 F C -0.139 175.716 175.800 0.091 0.000 1.115 85 F CA -0.600 57.450 58.000 0.083 0.000 1.116 85 F CB 1.281 40.329 39.000 0.079 0.000 1.230 85 F HN 0.299 nan 8.300 nan 0.000 0.484 86 L N 5.960 127.291 121.223 0.180 0.000 2.290 86 L HA 0.450 4.790 4.340 0.000 0.000 0.284 86 L C -0.098 176.875 176.870 0.172 0.000 1.078 86 L CA -0.260 54.671 54.840 0.151 0.000 0.815 86 L CB 0.724 42.843 42.059 0.098 0.000 1.162 86 L HN 0.591 nan 8.230 nan 0.000 0.435 87 L N 2.949 124.280 121.223 0.180 0.000 3.616 87 L HA 0.571 4.911 4.340 0.000 0.000 0.363 87 L C 0.149 177.116 176.870 0.163 0.000 1.344 87 L CA -0.175 54.775 54.840 0.183 0.000 0.997 87 L CB -0.397 41.803 42.059 0.235 0.000 1.365 87 L HN 0.460 nan 8.230 nan 0.000 0.607 88 G N -0.003 108.875 108.800 0.130 0.000 2.502 88 G HA2 0.391 4.351 3.960 0.000 0.000 0.305 88 G HA3 0.391 4.351 3.960 0.000 0.000 0.305 88 G C 0.428 175.377 174.900 0.081 0.000 1.190 88 G CA -0.321 44.836 45.100 0.095 0.000 0.933 88 G HN 0.106 nan 8.290 nan 0.000 0.503 89 K N -0.466 119.968 120.400 0.057 0.000 2.360 89 K HA -0.069 4.251 4.320 0.000 0.000 0.201 89 K C 1.383 178.020 176.600 0.061 0.000 1.046 89 K CA 1.439 57.755 56.287 0.049 0.000 0.940 89 K CB 0.008 32.526 32.500 0.029 0.000 0.748 89 K HN 0.395 nan 8.250 nan 0.000 0.465 90 D N -0.330 120.117 120.400 0.077 0.000 2.347 90 D HA -0.066 4.574 4.640 0.000 0.000 0.213 90 D C 1.385 177.780 176.300 0.159 0.000 0.985 90 D CA 0.481 54.547 54.000 0.109 0.000 0.879 90 D CB 0.164 41.030 40.800 0.111 0.000 0.919 90 D HN 0.274 nan 8.370 nan 0.000 0.526 91 K N 0.898 121.380 120.400 0.135 0.000 2.167 91 K HA -0.119 4.201 4.320 0.000 0.000 0.203 91 K C 1.545 178.222 176.600 0.129 0.000 1.052 91 K CA 0.693 57.072 56.287 0.154 0.000 0.956 91 K CB 0.277 32.854 32.500 0.129 0.000 0.735 91 K HN -0.191 nan 8.250 nan 0.000 0.451 92 E N 1.345 121.598 120.200 0.088 0.000 2.401 92 E HA -0.145 4.205 4.350 0.000 0.000 0.199 92 E C 0.887 177.506 176.600 0.032 0.000 1.023 92 E CA 1.202 57.636 56.400 0.056 0.000 0.859 92 E CB 0.067 29.792 29.700 0.042 0.000 0.780 92 E HN 0.406 nan 8.360 nan 0.000 0.523 93 Q N -1.527 118.296 119.800 0.038 0.000 2.282 93 Q HA 0.093 4.433 4.340 0.000 0.000 0.206 93 Q C -0.340 175.571 176.000 -0.149 0.000 0.878 93 Q CA 0.042 55.815 55.803 -0.051 0.000 0.944 93 Q CB 0.612 29.321 28.738 -0.048 0.000 1.100 93 Q HN 0.195 nan 8.270 nan 0.000 0.509 94 Y N -0.422 119.893 120.300 0.025 0.000 2.810 94 Y HA 0.254 4.804 4.550 0.000 0.000 0.255 94 Y C 0.411 176.327 175.900 0.028 0.000 0.979 94 Y CA -0.665 57.451 58.100 0.027 0.000 1.106 94 Y CB 0.625 39.104 38.460 0.032 0.000 1.209 94 Y HN -0.129 nan 8.280 nan 0.000 0.646 95 K N 0.358 120.843 120.400 0.142 0.000 2.525 95 K HA -0.070 4.250 4.320 0.000 0.000 0.192 95 K C 1.584 178.240 176.600 0.094 0.000 1.029 95 K CA 0.918 57.265 56.287 0.100 0.000 1.029 95 K CB 0.388 32.922 32.500 0.057 0.000 0.814 95 K HN 0.649 nan 8.250 nan 0.000 0.503 96 E N 0.031 120.307 120.200 0.125 0.000 2.042 96 E HA 0.036 4.386 4.350 0.000 0.000 0.189 96 E C 0.896 177.573 176.600 0.128 0.000 0.974 96 E CA 0.638 57.101 56.400 0.104 0.000 0.806 96 E CB 0.139 29.888 29.700 0.081 0.000 0.769 96 E HN 0.085 nan 8.360 nan 0.000 0.451 97 G N 0.309 109.234 108.800 0.209 0.000 2.352 97 G HA2 0.255 4.215 3.960 0.000 0.000 0.302 97 G HA3 0.255 4.215 3.960 0.000 0.000 0.302 97 G C -1.694 173.282 174.900 0.126 0.000 1.370 97 G CA -0.880 44.305 45.100 0.142 0.000 0.918 97 G HN 0.094 nan 8.290 nan 0.000 0.610 98 L N 0.628 121.880 121.223 0.048 0.000 2.275 98 L HA 0.472 4.812 4.340 0.000 0.000 0.288 98 L C -0.096 176.797 176.870 0.037 0.000 1.046 98 L CA -0.684 54.133 54.840 -0.038 0.000 0.805 98 L CB 1.565 43.612 42.059 -0.020 0.000 1.193 98 L HN 0.528 nan 8.230 nan 0.000 0.426 99 Q N 2.073 121.886 119.800 0.020 0.000 2.331 99 Q HA 0.295 4.635 4.340 0.000 0.000 0.257 99 Q C 0.628 176.625 176.000 -0.005 0.000 0.957 99 Q CA -0.411 55.418 55.803 0.044 0.000 0.923 99 Q CB 1.569 30.355 28.738 0.080 0.000 1.212 99 Q HN 0.731 nan 8.270 nan 0.000 0.443 100 G N 3.106 111.900 108.800 -0.009 0.000 2.422 100 G HA2 -0.257 3.703 3.960 0.000 0.000 0.309 100 G HA3 -0.257 3.703 3.960 0.000 0.000 0.309 100 G C -0.312 174.543 174.900 -0.074 0.000 0.368 100 G CA 0.338 45.401 45.100 -0.062 0.000 1.095 100 G HN 0.481 nan 8.290 nan 0.000 0.437 101 Q N 0.568 120.301 119.800 -0.111 0.000 2.166 101 Q HA 0.393 4.734 4.340 0.000 0.000 0.226 101 Q C 0.424 176.370 176.000 -0.090 0.000 0.989 101 Q CA -0.627 55.120 55.803 -0.093 0.000 0.966 101 Q CB 0.822 29.490 28.738 -0.118 0.000 1.173 101 Q HN 0.598 nan 8.270 nan 0.000 0.509 102 N N -0.881 117.789 118.700 -0.050 0.000 2.434 102 N HA 0.401 5.141 4.740 0.000 0.000 0.272 102 N C -1.612 173.896 175.510 -0.004 0.000 1.040 102 N CA -0.245 52.794 53.050 -0.019 0.000 0.956 102 N CB 1.083 39.572 38.487 0.004 0.000 1.108 102 N HN 0.077 nan 8.380 nan 0.000 0.481 103 V N 3.605 123.528 119.914 0.014 0.000 2.349 103 V HA 0.178 4.298 4.120 0.000 0.000 0.284 103 V C -0.540 175.616 176.094 0.103 0.000 1.014 103 V CA -0.698 61.628 62.300 0.044 0.000 0.826 103 V CB 0.314 32.130 31.823 -0.012 0.000 1.009 103 V HN 0.631 nan 8.190 nan 0.000 0.431 104 F N 5.694 125.627 119.950 -0.028 0.000 2.616 104 F HA 0.151 4.678 4.527 0.000 0.000 0.331 104 F C 0.660 176.438 175.800 -0.036 0.000 1.309 104 F CA 0.228 58.202 58.000 -0.043 0.000 1.068 104 F CB 0.575 39.553 39.000 -0.037 0.000 1.464 104 F HN 0.338 nan 8.300 nan 0.000 0.667 105 V N 8.495 128.298 119.914 -0.185 0.000 2.287 105 V HA 0.299 4.419 4.120 0.000 0.000 0.246 105 V C -0.393 175.505 176.094 -0.328 0.000 1.165 105 V CA -0.186 62.016 62.300 -0.164 0.000 1.088 105 V CB -0.122 31.683 31.823 -0.029 0.000 1.242 105 V HN 0.418 nan 8.190 nan 0.000 0.497 106 V N 5.442 125.080 119.914 -0.461 0.000 2.532 106 V HA 0.624 4.744 4.120 0.000 0.000 0.295 106 V C 0.013 175.970 176.094 -0.228 0.000 1.041 106 V CA -0.789 61.226 62.300 -0.474 0.000 0.926 106 V CB 1.687 32.993 31.823 -0.861 0.000 0.992 106 V HN 0.912 nan 8.190 nan 0.000 0.457 107 Q N 2.666 122.378 119.800 -0.147 0.000 2.304 107 Q HA 0.390 4.730 4.340 0.000 0.000 0.260 107 Q C -0.309 175.691 176.000 0.000 0.000 0.965 107 Q CA -0.412 55.355 55.803 -0.060 0.000 0.898 107 Q CB 1.546 30.261 28.738 -0.038 0.000 1.196 107 Q HN 0.785 nan 8.270 nan 0.000 0.402 108 E N 2.392 122.601 120.200 0.013 0.000 2.290 108 E HA 0.269 4.620 4.350 0.000 0.000 0.197 108 E C 0.389 177.034 176.600 0.074 0.000 0.948 108 E CA 0.276 56.715 56.400 0.064 0.000 0.895 108 E CB 0.774 30.477 29.700 0.006 0.000 0.865 108 E HN 0.585 nan 8.360 nan 0.000 0.486 109 L N 0.096 121.325 121.223 0.010 0.000 2.720 109 L HA 0.488 4.828 4.340 0.000 0.000 0.261 109 L C -1.181 175.684 176.870 -0.009 0.000 1.046 109 L CA -0.672 54.167 54.840 -0.003 0.000 0.886 109 L CB 2.370 44.413 42.059 -0.026 0.000 1.493 109 L HN -0.154 nan 8.230 nan 0.000 0.407 110 I N -0.434 120.130 120.570 -0.011 0.000 3.095 110 I HA 0.371 4.541 4.170 0.000 0.000 0.310 110 I C -1.427 174.687 176.117 -0.005 0.000 1.196 110 I CA -0.610 60.691 61.300 0.002 0.000 0.985 110 I CB 2.507 40.506 38.000 -0.001 0.000 1.250 110 I HN 0.513 nan 8.210 nan 0.000 0.446 111 D N 3.956 124.356 120.400 0.001 0.000 2.228 111 D HA 0.328 4.968 4.640 0.000 0.000 0.247 111 D C -1.878 174.410 176.300 -0.019 0.000 0.995 111 D CA -1.928 52.066 54.000 -0.011 0.000 0.903 111 D CB 2.878 43.673 40.800 -0.009 0.000 1.205 111 D HN 0.176 nan 8.370 nan 0.000 0.459 112 P HA -0.167 nan 4.420 nan 0.000 0.218 112 P C 0.735 178.016 177.300 -0.033 0.000 1.146 112 P CA 1.233 64.318 63.100 -0.025 0.000 0.813 112 P CB -0.265 31.421 31.700 -0.023 0.000 0.778 113 N N -1.303 117.373 118.700 -0.039 0.000 2.571 113 N HA 0.041 4.781 4.740 0.000 0.000 0.189 113 N C 1.351 176.815 175.510 -0.077 0.000 1.154 113 N CA 0.765 53.782 53.050 -0.055 0.000 0.907 113 N CB -0.419 38.033 38.487 -0.058 0.000 0.977 113 N HN 0.141 nan 8.380 nan 0.000 0.449 114 G N 1.147 109.908 108.800 -0.064 0.000 2.234 114 G HA2 -0.361 3.599 3.960 0.000 0.000 0.235 114 G HA3 -0.361 3.599 3.960 0.000 0.000 0.235 114 G C 0.204 175.057 174.900 -0.079 0.000 0.997 114 G CA 0.134 45.193 45.100 -0.069 0.000 0.623 114 G HN 0.734 nan 8.290 nan 0.000 0.514 115 R N 0.526 120.948 120.500 -0.131 0.000 2.590 115 R HA 0.502 4.843 4.340 0.000 0.000 0.274 115 R C -0.014 176.367 176.300 0.135 0.000 1.061 115 R CA 0.320 56.364 56.100 -0.093 0.000 1.081 115 R CB 0.255 30.501 30.300 -0.091 0.000 0.984 115 R HN 0.890 nan 8.270 nan 0.000 0.448 116 L N -0.052 121.388 121.223 0.362 0.000 2.410 116 L HA 0.507 4.847 4.340 0.000 0.000 0.270 116 L C -0.443 176.514 176.870 0.146 0.000 0.983 116 L CA -0.961 53.984 54.840 0.176 0.000 0.822 116 L CB 2.162 44.285 42.059 0.106 0.000 1.285 116 L HN 0.803 nan 8.230 nan 0.000 0.409 117 S N 0.794 116.544 115.700 0.083 0.000 2.585 117 S HA 0.755 5.226 4.470 0.000 0.000 0.273 117 S C 0.150 174.763 174.600 0.021 0.000 1.339 117 S CA -0.056 58.188 58.200 0.074 0.000 1.028 117 S CB 1.368 64.498 63.200 -0.117 0.000 0.906 117 S HN 1.072 nan 8.310 nan 0.000 0.528 118 T N -0.368 114.229 114.554 0.073 0.000 2.802 118 T HA 0.538 4.888 4.350 0.000 0.000 0.311 118 T C -1.866 172.904 174.700 0.117 0.000 1.405 118 T CA -0.536 61.596 62.100 0.054 0.000 1.016 118 T CB 1.562 70.451 68.868 0.034 0.000 1.352 118 T HN 1.294 nan 8.240 nan 0.000 0.498 119 V N 3.331 123.309 119.914 0.106 0.000 2.569 119 V HA 0.768 4.888 4.120 0.000 0.000 0.301 119 V C 0.530 176.713 176.094 0.150 0.000 1.044 119 V CA 1.243 63.635 62.300 0.153 0.000 0.874 119 V CB 0.479 32.389 31.823 0.145 0.000 1.002 119 V HN 1.913 nan 8.190 nan 0.000 0.424 120 G N 4.992 113.881 108.800 0.148 0.000 2.562 120 G HA2 0.302 4.262 3.960 0.000 0.000 0.250 120 G HA3 0.302 4.262 3.960 0.000 0.000 0.250 120 G C 1.153 176.125 174.900 0.120 0.000 1.269 120 G CA 0.540 45.714 45.100 0.122 0.000 0.919 120 G HN 2.579 nan 8.290 nan 0.000 0.574 121 G N -2.987 105.885 108.800 0.119 0.000 2.176 121 G HA2 0.070 4.030 3.960 0.000 0.000 0.253 121 G HA3 0.070 4.030 3.960 0.000 0.000 0.253 121 G C 0.593 175.558 174.900 0.108 0.000 0.979 121 G CA 1.059 46.253 45.100 0.157 0.000 0.641 121 G HN 1.945 nan 8.290 nan 0.000 0.530 122 V N 0.987 120.935 119.914 0.057 0.000 2.649 122 V HA 0.752 4.872 4.120 0.000 0.000 0.292 122 V C 0.812 176.907 176.094 0.002 0.000 1.055 122 V CA 0.684 62.992 62.300 0.013 0.000 1.023 122 V CB 1.447 33.250 31.823 -0.033 0.000 0.992 122 V HN 0.811 nan 8.190 nan 0.000 0.480 123 T N 1.726 116.274 114.554 -0.010 0.000 2.778 123 T HA 0.403 4.753 4.350 0.000 0.000 0.293 123 T C 0.791 175.483 174.700 -0.014 0.000 1.144 123 T CA -0.245 61.851 62.100 -0.007 0.000 1.010 123 T CB 1.849 70.715 68.868 -0.003 0.000 1.325 123 T HN 0.748 nan 8.240 nan 0.000 0.515 124 K N 1.204 121.604 120.400 -0.001 0.000 1.965 124 K HA -0.023 4.297 4.320 0.000 0.000 0.220 124 K C 0.042 176.641 176.600 -0.002 0.000 1.046 124 K CA 0.998 57.289 56.287 0.007 0.000 0.974 124 K CB -0.668 31.842 32.500 0.017 0.000 0.738 124 K HN 0.661 nan 8.250 nan 0.000 0.444 125 K N 1.809 122.209 120.400 -0.000 0.000 6.865 125 K HA -0.104 4.216 4.320 0.000 0.000 0.761 125 K C -1.573 175.031 176.600 0.006 0.000 2.274 125 K CA 0.748 57.034 56.287 -0.001 0.000 1.700 125 K CB -1.076 31.415 32.500 -0.014 0.000 1.937 125 K HN 0.567 nan 8.250 nan 0.000 0.307 126 N N 3.539 122.245 118.700 0.010 0.000 2.429 126 N HA -0.025 4.715 4.740 0.000 0.000 0.271 126 N C -0.350 175.164 175.510 0.007 0.000 1.272 126 N CA -0.045 53.010 53.050 0.008 0.000 0.921 126 N CB 0.263 38.755 38.487 0.010 0.000 1.128 126 N HN 0.449 nan 8.380 nan 0.000 0.481 127 N N 2.337 121.039 118.700 0.005 0.000 2.420 127 N HA 0.040 4.780 4.740 0.000 0.000 0.249 127 N C -0.598 174.914 175.510 0.004 0.000 1.033 127 N CA -0.346 52.706 53.050 0.004 0.000 0.944 127 N CB 0.503 38.991 38.487 0.002 0.000 1.113 127 N HN 0.246 nan 8.380 nan 0.000 0.502 128 K N 1.719 122.122 120.400 0.005 0.000 2.530 128 K HA -0.023 4.297 4.320 0.000 0.000 0.280 128 K C 0.253 176.855 176.600 0.004 0.000 1.004 128 K CA 0.581 56.870 56.287 0.005 0.000 1.071 128 K CB 0.127 32.630 32.500 0.005 0.000 0.876 128 K HN 0.460 nan 8.250 nan 0.000 0.487 129 T N 1.314 115.870 114.554 0.003 0.000 3.418 129 T HA -0.019 4.331 4.350 0.000 0.000 0.239 129 T C 0.572 175.274 174.700 0.003 0.000 0.905 129 T CA -0.134 61.968 62.100 0.002 0.000 0.929 129 T CB -0.263 68.605 68.868 0.000 0.000 1.121 129 T HN 0.577 nan 8.240 nan 0.000 0.608 130 S N 2.067 117.770 115.700 0.005 0.000 2.573 130 S HA 0.069 4.539 4.470 0.000 0.000 0.277 130 S C 0.059 174.665 174.600 0.010 0.000 1.346 130 S CA -0.488 57.716 58.200 0.007 0.000 1.034 130 S CB 0.614 63.819 63.200 0.008 0.000 0.879 130 S HN 0.651 nan 8.310 nan 0.000 0.528 131 E N 2.615 122.822 120.200 0.011 0.000 2.460 131 E HA 0.226 4.576 4.350 0.000 0.000 0.249 131 E C -1.003 175.608 176.600 0.018 0.000 0.962 131 E CA -0.524 55.883 56.400 0.012 0.000 0.787 131 E CB 1.080 30.781 29.700 0.002 0.000 1.341 131 E HN 0.596 nan 8.360 nan 0.000 0.407 132 T N 2.902 117.476 114.554 0.034 0.000 2.837 132 T HA 0.269 4.619 4.350 0.000 0.000 0.285 132 T C -0.341 174.392 174.700 0.055 0.000 0.984 132 T CA -0.619 61.506 62.100 0.042 0.000 1.049 132 T CB 0.746 69.641 68.868 0.045 0.000 0.947 132 T HN 0.430 nan 8.240 nan 0.000 0.472 133 N N 2.980 121.707 118.700 0.046 0.000 2.678 133 N HA 0.250 4.990 4.740 0.000 0.000 0.231 133 N C -0.621 174.933 175.510 0.073 0.000 1.038 133 N CA -0.178 52.903 53.050 0.052 0.000 0.932 133 N CB 0.946 39.452 38.487 0.032 0.000 1.176 133 N HN 0.577 nan 8.380 nan 0.000 0.511 134 T N 3.820 118.441 114.554 0.113 0.000 2.806 134 T HA 0.410 4.760 4.350 0.000 0.000 0.290 134 T C -2.367 172.405 174.700 0.120 0.000 0.966 134 T CA -1.915 60.248 62.100 0.105 0.000 1.060 134 T CB 0.589 69.517 68.868 0.100 0.000 0.927 134 T HN 0.314 nan 8.240 nan 0.000 0.485 135 P HA 0.225 nan 4.420 nan 0.000 0.271 135 P C -0.788 176.609 177.300 0.160 0.000 1.228 135 P CA -0.280 62.934 63.100 0.190 0.000 0.797 135 P CB 0.324 32.152 31.700 0.214 0.000 0.914 136 L N -0.225 121.183 121.223 0.308 0.000 4.497 136 L HA 0.292 4.632 4.340 0.000 0.000 0.256 136 L C -1.881 175.264 176.870 0.459 0.000 1.069 136 L CA -0.334 54.618 54.840 0.187 0.000 1.292 136 L CB -0.542 41.594 42.059 0.128 0.000 1.996 136 L HN -0.004 nan 8.230 nan 0.000 0.646 137 F N 3.989 123.895 119.950 -0.074 0.000 2.457 137 F HA 0.900 5.427 4.527 0.000 0.000 0.330 137 F C 0.348 176.052 175.800 -0.161 0.000 1.069 137 F CA -1.612 56.335 58.000 -0.088 0.000 1.009 137 F CB 1.756 40.720 39.000 -0.060 0.000 1.276 137 F HN 0.232 nan 8.300 nan 0.000 0.492 138 V N 1.591 121.527 119.914 0.037 0.000 2.624 138 V HA 0.261 4.381 4.120 0.000 0.000 0.294 138 V C -1.476 174.588 176.094 -0.050 0.000 1.077 138 V CA -1.004 61.210 62.300 -0.143 0.000 0.905 138 V CB 1.804 33.301 31.823 -0.544 0.000 1.025 138 V HN 0.772 nan 8.190 nan 0.000 0.440 139 N N 4.692 123.379 118.700 -0.022 0.000 2.417 139 N HA 0.512 5.252 4.740 0.000 0.000 0.274 139 N C -0.940 174.570 175.510 0.001 0.000 0.987 139 N CA -0.821 52.233 53.050 0.007 0.000 0.912 139 N CB 1.613 40.114 38.487 0.022 0.000 1.177 139 N HN 0.445 nan 8.380 nan 0.000 0.490 140 K N 1.615 122.027 120.400 0.020 0.000 2.248 140 K HA 0.320 4.640 4.320 0.000 0.000 0.281 140 K C -0.486 176.129 176.600 0.025 0.000 1.054 140 K CA -0.678 55.624 56.287 0.024 0.000 0.903 140 K CB 1.260 33.786 32.500 0.043 0.000 1.077 140 K HN 0.240 nan 8.250 nan 0.000 0.474 141 V N 2.637 122.565 119.914 0.024 0.000 2.686 141 V HA 0.137 4.257 4.120 0.000 0.000 0.295 141 V C 0.647 176.760 176.094 0.031 0.000 1.057 141 V CA -0.617 61.699 62.300 0.027 0.000 1.012 141 V CB 0.997 32.837 31.823 0.028 0.000 1.006 141 V HN 0.873 nan 8.190 nan 0.000 0.477 142 N N 1.930 120.647 118.700 0.028 0.000 2.651 142 N HA 0.250 4.990 4.740 0.000 0.000 0.277 142 N C 0.627 176.153 175.510 0.026 0.000 1.787 142 N CA 0.764 53.832 53.050 0.030 0.000 0.818 142 N CB 1.076 39.579 38.487 0.027 0.000 1.316 142 N HN 1.005 nan 8.380 nan 0.000 0.503 143 G N 2.186 111.002 108.800 0.027 0.000 3.181 143 G HA2 -0.351 3.609 3.960 0.000 0.000 0.322 143 G HA3 -0.351 3.609 3.960 0.000 0.000 0.322 143 G C 0.634 175.544 174.900 0.017 0.000 1.246 143 G CA 0.493 45.606 45.100 0.021 0.000 0.989 143 G HN 0.451 nan 8.290 nan 0.000 0.607 144 E N 2.254 122.463 120.200 0.016 0.000 2.442 144 E HA 0.160 4.510 4.350 0.000 0.000 0.195 144 E C 0.244 176.852 176.600 0.014 0.000 1.030 144 E CA 0.507 56.915 56.400 0.013 0.000 0.869 144 E CB -0.019 29.687 29.700 0.011 0.000 0.857 144 E HN 0.554 nan 8.360 nan 0.000 0.505 145 D N 0.316 120.726 120.400 0.016 0.000 2.253 145 D HA 0.315 4.955 4.640 0.000 0.000 0.249 145 D C -0.163 176.148 176.300 0.018 0.000 1.049 145 D CA -0.205 53.805 54.000 0.016 0.000 0.929 145 D CB 1.554 42.364 40.800 0.018 0.000 1.176 145 D HN -0.101 nan 8.370 nan 0.000 0.437 146 L N 1.807 123.041 121.223 0.018 0.000 2.596 146 L HA 0.217 4.557 4.340 0.000 0.000 0.265 146 L C -1.750 175.132 176.870 0.021 0.000 0.962 146 L CA -0.613 54.239 54.840 0.020 0.000 0.891 146 L CB 1.643 43.713 42.059 0.018 0.000 1.248 146 L HN 0.171 nan 8.230 nan 0.000 0.410 147 D N 4.888 125.304 120.400 0.028 0.000 2.467 147 D HA 0.513 5.153 4.640 0.000 0.000 0.220 147 D C 0.112 176.438 176.300 0.044 0.000 1.103 147 D CA 0.160 54.180 54.000 0.034 0.000 0.886 147 D CB 1.903 42.726 40.800 0.039 0.000 1.025 147 D HN 0.579 nan 8.370 nan 0.000 0.514 148 A N 1.549 124.389 122.820 0.033 0.000 2.281 148 A HA 0.825 5.145 4.320 0.000 0.000 0.329 148 A C -0.209 177.395 177.584 0.034 0.000 1.122 148 A CA -0.501 51.554 52.037 0.030 0.000 0.850 148 A CB 1.085 20.094 19.000 0.015 0.000 1.207 148 A HN 0.327 nan 8.150 nan 0.000 0.495 149 S N -0.047 115.671 115.700 0.031 0.000 2.562 149 S HA 0.450 4.920 4.470 0.000 0.000 0.274 149 S C -0.652 173.931 174.600 -0.030 0.000 1.160 149 S CA -0.489 57.734 58.200 0.039 0.000 0.933 149 S CB 1.145 64.459 63.200 0.190 0.000 1.100 149 S HN 1.317 nan 8.310 nan 0.000 0.468 150 I N 0.641 121.136 120.570 -0.125 0.000 2.532 150 I HA 0.837 5.008 4.170 0.000 0.000 0.292 150 I C -0.036 176.059 176.117 -0.037 0.000 1.014 150 I CA 0.689 61.844 61.300 -0.241 0.000 1.340 150 I CB 0.708 38.460 38.000 -0.413 0.000 1.422 150 I HN 0.603 nan 8.210 nan 0.000 0.528 151 D N 2.673 123.104 120.400 0.052 0.000 3.703 151 D HA 0.599 5.239 4.640 0.000 0.000 0.315 151 D C -1.420 174.957 176.300 0.128 0.000 1.464 151 D CA -0.167 53.898 54.000 0.108 0.000 0.982 151 D CB 1.769 42.669 40.800 0.168 0.000 1.391 151 D HN 0.686 nan 8.370 nan 0.000 0.625 152 S N -0.683 115.099 115.700 0.137 0.000 2.552 152 S HA 0.558 5.028 4.470 0.000 0.000 0.272 152 S C -1.729 172.974 174.600 0.171 0.000 1.150 152 S CA -0.654 57.628 58.200 0.136 0.000 0.849 152 S CB 1.378 64.628 63.200 0.083 0.000 1.113 152 S HN 0.359 nan 8.310 nan 0.000 0.458 153 F N 1.910 121.873 119.950 0.022 0.000 2.565 153 F HA 0.692 5.219 4.527 0.000 0.000 0.313 153 F C -1.773 174.027 175.800 -0.000 0.000 1.091 153 F CA -0.899 57.104 58.000 0.005 0.000 0.915 153 F CB 0.973 39.963 39.000 -0.016 0.000 1.208 153 F HN 0.446 nan 8.300 nan 0.000 0.453 154 L N 7.348 128.255 121.223 -0.527 0.000 2.283 154 L HA 0.440 4.780 4.340 0.000 0.000 0.281 154 L C -0.628 176.183 176.870 -0.098 0.000 1.033 154 L CA -0.458 54.245 54.840 -0.229 0.000 0.848 154 L CB 0.885 42.796 42.059 -0.247 0.000 1.226 154 L HN 0.474 nan 8.230 nan 0.000 0.429 155 I N 3.074 123.785 120.570 0.236 0.000 2.337 155 I HA 0.081 4.251 4.170 0.000 0.000 0.291 155 I C 0.743 176.913 176.117 0.089 0.000 1.046 155 I CA -0.178 61.272 61.300 0.250 0.000 1.324 155 I CB 1.086 39.200 38.000 0.191 0.000 1.409 155 I HN 0.599 nan 8.210 nan 0.000 0.494 156 Q N 5.721 125.555 119.800 0.057 0.000 2.212 156 Q HA 0.195 4.535 4.340 0.000 0.000 0.213 156 Q C -0.611 175.398 176.000 0.015 0.000 0.874 156 Q CA 0.416 56.231 55.803 0.019 0.000 0.965 156 Q CB 0.041 28.781 28.738 0.004 0.000 1.074 156 Q HN 0.424 nan 8.270 nan 0.000 0.473 157 K N -1.269 119.143 120.400 0.020 0.000 2.466 157 K HA 0.175 4.495 4.320 0.000 0.000 0.277 157 K C 0.103 176.707 176.600 0.007 0.000 1.039 157 K CA -0.417 55.875 56.287 0.009 0.000 0.904 157 K CB 0.935 33.435 32.500 0.000 0.000 1.506 157 K HN -0.103 nan 8.250 nan 0.000 0.441 158 E N 0.989 121.191 120.200 0.003 0.000 2.102 158 E HA -0.034 4.316 4.350 0.000 0.000 0.190 158 E C -0.284 176.314 176.600 -0.003 0.000 0.971 158 E CA 1.162 57.563 56.400 0.002 0.000 0.821 158 E CB 0.484 30.186 29.700 0.003 0.000 0.777 158 E HN 0.461 nan 8.360 nan 0.000 0.460 159 E N 0.034 120.231 120.200 -0.005 0.000 2.222 159 E HA 0.454 4.804 4.350 0.000 0.000 0.267 159 E C -1.326 175.262 176.600 -0.020 0.000 0.884 159 E CA -0.726 55.668 56.400 -0.011 0.000 0.764 159 E CB 1.319 31.017 29.700 -0.004 0.000 1.169 159 E HN 0.242 nan 8.360 nan 0.000 0.413 160 I N 3.152 123.701 120.570 -0.034 0.000 2.569 160 I HA 0.270 4.440 4.170 0.000 0.000 0.290 160 I C -0.774 175.302 176.117 -0.067 0.000 1.088 160 I CA -0.566 60.699 61.300 -0.059 0.000 1.047 160 I CB 1.851 39.809 38.000 -0.069 0.000 1.237 160 I HN 0.661 nan 8.210 nan 0.000 0.421 161 S N 6.513 122.168 115.700 -0.075 0.000 2.549 161 S HA 0.093 4.563 4.470 0.000 0.000 0.279 161 S C 0.811 175.369 174.600 -0.070 0.000 1.321 161 S CA -0.662 57.508 58.200 -0.050 0.000 1.054 161 S CB 1.533 64.725 63.200 -0.014 0.000 0.899 161 S HN 0.730 nan 8.310 nan 0.000 0.497 162 L N 2.563 123.763 121.223 -0.040 0.000 2.265 162 L HA -0.055 4.285 4.340 0.000 0.000 0.215 162 L C 2.336 179.203 176.870 -0.006 0.000 1.117 162 L CA 1.742 56.557 54.840 -0.042 0.000 0.782 162 L CB -0.812 41.229 42.059 -0.030 0.000 0.914 162 L HN 0.967 nan 8.230 nan 0.000 0.441 163 K N -0.218 120.205 120.400 0.039 0.000 1.985 163 K HA -0.264 4.056 4.320 0.000 0.000 0.210 163 K C 2.075 178.749 176.600 0.123 0.000 1.047 163 K CA 1.911 58.275 56.287 0.128 0.000 0.932 163 K CB -0.345 32.261 32.500 0.177 0.000 0.716 163 K HN 0.513 nan 8.250 nan 0.000 0.439 164 E N 0.470 120.624 120.200 -0.077 0.000 2.153 164 E HA -0.198 4.152 4.350 0.000 0.000 0.194 164 E C 2.194 178.627 176.600 -0.279 0.000 0.988 164 E CA 0.741 56.794 56.400 -0.579 0.000 0.811 164 E CB -0.017 28.908 29.700 -1.291 0.000 0.746 164 E HN 0.292 nan 8.360 nan 0.000 0.466 165 L N 1.310 122.422 121.223 -0.185 0.000 2.046 165 L HA -0.166 4.174 4.340 0.000 0.000 0.208 165 L C 2.008 178.786 176.870 -0.153 0.000 1.077 165 L CA 1.957 56.677 54.840 -0.199 0.000 0.747 165 L CB -0.248 41.690 42.059 -0.202 0.000 0.896 165 L HN 0.115 nan 8.230 nan 0.000 0.432 166 D N -1.725 118.642 120.400 -0.054 0.000 2.194 166 D HA -0.199 4.441 4.640 0.000 0.000 0.204 166 D C 2.036 178.284 176.300 -0.085 0.000 0.964 166 D CA 0.693 54.662 54.000 -0.051 0.000 0.846 166 D CB -0.006 40.818 40.800 0.040 0.000 0.962 166 D HN 0.353 nan 8.370 nan 0.000 0.490 167 F N 1.268 121.190 119.950 -0.046 0.000 2.146 167 F HA -0.042 4.485 4.527 0.000 0.000 0.298 167 F C 2.088 177.878 175.800 -0.015 0.000 1.096 167 F CA 1.270 59.280 58.000 0.017 0.000 1.275 167 F CB 0.209 39.462 39.000 0.421 0.000 1.008 167 F HN -0.158 nan 8.300 nan 0.000 0.480 168 K N -0.279 120.235 120.400 0.191 0.000 2.167 168 K HA -0.038 4.282 4.320 0.000 0.000 0.203 168 K C 1.849 178.569 176.600 0.200 0.000 1.052 168 K CA 0.652 57.078 56.287 0.232 0.000 0.956 168 K CB -0.001 32.778 32.500 0.464 0.000 0.735 168 K HN 0.201 nan 8.250 nan 0.000 0.451 169 I N 1.483 122.078 120.570 0.041 0.000 2.454 169 I HA -0.204 3.966 4.170 0.000 0.000 0.254 169 I C 1.910 177.940 176.117 -0.145 0.000 1.156 169 I CA 1.495 62.754 61.300 -0.068 0.000 1.433 169 I CB -0.591 37.285 38.000 -0.207 0.000 1.082 169 I HN 0.166 nan 8.210 nan 0.000 0.432 170 R N -0.506 119.815 120.500 -0.298 0.000 2.175 170 R HA 0.020 4.360 4.340 0.000 0.000 0.202 170 R C 1.996 178.109 176.300 -0.311 0.000 1.018 170 R CA 0.065 55.935 56.100 -0.383 0.000 1.029 170 R CB -0.218 29.673 30.300 -0.682 0.000 0.959 170 R HN 0.379 nan 8.270 nan 0.000 0.480 171 Q N 1.489 121.076 119.800 -0.355 0.000 2.135 171 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 171 Q C 1.844 177.788 176.000 -0.093 0.000 0.981 171 Q CA 1.604 57.265 55.803 -0.238 0.000 0.856 171 Q CB 0.165 28.752 28.738 -0.252 0.000 0.902 171 Q HN 0.407 nan 8.270 nan 0.000 0.425 172 Q N -0.081 119.695 119.800 -0.040 0.000 2.079 172 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 172 Q C 2.346 178.398 176.000 0.087 0.000 0.974 172 Q CA 1.157 56.984 55.803 0.039 0.000 0.840 172 Q CB -0.032 28.767 28.738 0.102 0.000 0.898 172 Q HN 0.441 nan 8.270 nan 0.000 0.430 173 L N 0.082 121.327 121.223 0.036 0.000 2.083 173 L HA -0.167 4.173 4.340 0.000 0.000 0.209 173 L C 2.376 179.237 176.870 -0.015 0.000 1.083 173 L CA 0.691 55.564 54.840 0.054 0.000 0.752 173 L CB -0.505 41.487 42.059 -0.111 0.000 0.899 173 L HN 0.048 nan 8.230 nan 0.000 0.433 174 V N 0.286 120.142 119.914 -0.097 0.000 2.490 174 V HA -0.256 3.864 4.120 0.000 0.000 0.250 174 V C 1.508 177.550 176.094 -0.087 0.000 1.061 174 V CA 2.140 64.355 62.300 -0.141 0.000 1.064 174 V CB -0.717 31.023 31.823 -0.139 0.000 0.670 174 V HN 0.592 nan 8.190 nan 0.000 0.461 175 N N -0.644 118.032 118.700 -0.039 0.000 2.220 175 N HA 0.123 4.863 4.740 0.000 0.000 0.195 175 N C 0.930 176.408 175.510 -0.054 0.000 1.123 175 N CA 0.220 53.254 53.050 -0.025 0.000 0.874 175 N CB 0.321 38.801 38.487 -0.011 0.000 0.995 175 N HN 0.480 nan 8.380 nan 0.000 0.498 176 N N -0.628 118.027 118.700 -0.074 0.000 2.008 176 N HA 0.076 4.816 4.740 0.000 0.000 0.228 176 N C -0.482 174.707 175.510 -0.536 0.000 1.375 176 N CA 0.216 53.113 53.050 -0.256 0.000 0.856 176 N CB 0.652 38.984 38.487 -0.257 0.000 1.096 176 N HN 0.147 nan 8.380 nan 0.000 0.489 177 Y N 0.515 120.785 120.300 -0.049 0.000 2.707 177 Y HA 0.324 4.874 4.550 0.000 0.000 0.249 177 Y C 1.137 177.002 175.900 -0.058 0.000 1.166 177 Y CA -0.192 57.879 58.100 -0.049 0.000 1.184 177 Y CB 1.011 39.438 38.460 -0.055 0.000 1.240 177 Y HN 0.043 nan 8.280 nan 0.000 0.547 178 G N 1.492 110.304 108.800 0.020 0.000 2.295 178 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 178 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 178 G C -0.425 174.465 174.900 -0.016 0.000 1.055 178 G CA 0.062 45.169 45.100 0.011 0.000 0.922 178 G HN 0.247 nan 8.290 nan 0.000 0.503 179 L N -0.448 120.727 121.223 -0.079 0.000 2.350 179 L HA 0.710 5.050 4.340 0.000 0.000 0.275 179 L C 0.981 177.746 176.870 -0.176 0.000 1.099 179 L CA -0.723 53.980 54.840 -0.229 0.000 0.808 179 L CB 0.044 41.868 42.059 -0.392 0.000 1.149 179 L HN 0.563 nan 8.230 nan 0.000 0.442 180 Y N 2.169 122.446 120.300 -0.038 0.000 3.589 180 Y HA -0.243 4.307 4.550 0.000 0.000 0.218 180 Y C 0.339 176.360 175.900 0.202 0.000 1.234 180 Y CA 1.068 59.182 58.100 0.024 0.000 1.576 180 Y CB -1.655 36.789 38.460 -0.028 0.000 1.487 180 Y HN 0.626 nan 8.280 nan 0.000 0.616 181 K N -0.094 120.451 120.400 0.242 0.000 2.764 181 K HA 0.511 4.831 4.320 0.000 0.000 0.239 181 K C 0.625 177.291 176.600 0.109 0.000 1.048 181 K CA 0.336 56.752 56.287 0.217 0.000 1.057 181 K CB 0.365 32.999 32.500 0.224 0.000 1.251 181 K HN 0.570 nan 8.250 nan 0.000 0.524 182 G N 1.008 109.861 108.800 0.088 0.000 2.513 182 G HA2 -0.335 3.625 3.960 0.000 0.000 0.227 182 G HA3 -0.335 3.625 3.960 0.000 0.000 0.227 182 G C 0.541 175.461 174.900 0.034 0.000 1.176 182 G CA 0.021 45.153 45.100 0.053 0.000 0.967 182 G HN 0.514 nan 8.290 nan 0.000 0.587 183 T N -0.725 113.845 114.554 0.027 0.000 3.155 183 T HA 0.361 4.712 4.350 0.000 0.000 0.264 183 T C 1.050 175.737 174.700 -0.021 0.000 1.160 183 T CA 1.428 63.538 62.100 0.016 0.000 1.075 183 T CB -0.109 68.783 68.868 0.040 0.000 0.921 183 T HN 0.896 nan 8.240 nan 0.000 0.533 184 S N 2.461 118.149 115.700 -0.019 0.000 2.411 184 S HA 0.435 4.905 4.470 0.000 0.000 0.294 184 S C 0.933 175.477 174.600 -0.093 0.000 1.115 184 S CA -0.854 57.312 58.200 -0.057 0.000 1.071 184 S CB 0.632 63.807 63.200 -0.042 0.000 0.967 184 S HN 0.809 nan 8.310 nan 0.000 0.488 185 K N 1.837 122.118 120.400 -0.198 0.000 2.183 185 K HA 0.036 4.356 4.320 0.000 0.000 0.145 185 K C -1.076 175.394 176.600 -0.216 0.000 2.020 185 K CA -0.232 55.947 56.287 -0.180 0.000 1.116 185 K CB -0.024 32.320 32.500 -0.259 0.000 2.056 185 K HN 0.474 nan 8.250 nan 0.000 0.480 186 Y N 1.133 121.478 120.300 0.076 0.000 2.360 186 Y HA 0.712 5.263 4.550 0.000 0.000 0.337 186 Y C 0.673 176.582 175.900 0.016 0.000 1.039 186 Y CA -0.322 57.813 58.100 0.059 0.000 1.109 186 Y CB 2.435 40.928 38.460 0.056 0.000 1.201 186 Y HN 0.293 nan 8.280 nan 0.000 0.458 187 G N 2.073 110.977 108.800 0.173 0.000 2.315 187 G HA2 0.447 4.407 3.960 0.000 0.000 0.294 187 G HA3 0.447 4.407 3.960 0.000 0.000 0.294 187 G C -2.185 172.740 174.900 0.041 0.000 1.300 187 G CA -1.149 43.993 45.100 0.071 0.000 0.843 187 G HN 0.251 nan 8.290 nan 0.000 0.527 188 K N 0.536 120.937 120.400 0.001 0.000 2.565 188 K HA 0.388 4.708 4.320 0.000 0.000 0.249 188 K C -0.812 175.760 176.600 -0.047 0.000 0.958 188 K CA -0.516 55.762 56.287 -0.014 0.000 0.806 188 K CB 2.096 34.590 32.500 -0.010 0.000 1.194 188 K HN 0.522 nan 8.250 nan 0.000 0.434 189 I N 4.320 124.854 120.570 -0.060 0.000 2.322 189 I HA 0.276 4.446 4.170 0.000 0.000 0.292 189 I C 0.919 176.979 176.117 -0.095 0.000 1.060 189 I CA -0.484 60.761 61.300 -0.092 0.000 1.309 189 I CB 0.444 38.379 38.000 -0.108 0.000 1.415 189 I HN 0.465 nan 8.210 nan 0.000 0.492 190 I N 7.920 128.425 120.570 -0.107 0.000 2.276 190 I HA 0.334 4.504 4.170 0.000 0.000 0.290 190 I C 0.004 176.039 176.117 -0.137 0.000 1.109 190 I CA -0.399 60.835 61.300 -0.109 0.000 1.229 190 I CB 0.017 37.958 38.000 -0.099 0.000 1.452 190 I HN 0.474 nan 8.210 nan 0.000 0.497 191 I N 6.316 126.807 120.570 -0.131 0.000 2.533 191 I HA 0.096 4.266 4.170 0.000 0.000 0.284 191 I C 0.351 176.392 176.117 -0.126 0.000 1.109 191 I CA -0.077 61.136 61.300 -0.144 0.000 1.412 191 I CB -0.114 37.803 38.000 -0.138 0.000 1.396 191 I HN 0.574 nan 8.210 nan 0.000 0.543 192 N N 6.494 125.112 118.700 -0.136 0.000 2.524 192 N HA 0.421 5.161 4.740 0.000 0.000 0.283 192 N C 0.366 175.821 175.510 -0.091 0.000 1.142 192 N CA -0.333 52.649 53.050 -0.112 0.000 0.984 192 N CB 2.592 41.004 38.487 -0.124 0.000 1.155 192 N HN 0.589 nan 8.380 nan 0.000 0.467 193 L N 0.008 121.188 121.223 -0.072 0.000 3.195 193 L HA 0.224 4.564 4.340 0.000 0.000 0.290 193 L C 0.177 177.019 176.870 -0.046 0.000 1.092 193 L CA 0.154 54.959 54.840 -0.059 0.000 1.094 193 L CB 0.336 42.362 42.059 -0.055 0.000 1.743 193 L HN 0.585 nan 8.230 nan 0.000 0.579 194 K N -2.159 118.215 120.400 -0.044 0.000 2.672 194 K HA 0.216 4.536 4.320 0.000 0.000 0.295 194 K C -0.760 175.819 176.600 -0.035 0.000 1.042 194 K CA -0.876 55.390 56.287 -0.035 0.000 0.869 194 K CB 0.934 33.417 32.500 -0.028 0.000 1.541 194 K HN -0.339 nan 8.250 nan 0.000 0.396 195 D N 1.036 121.419 120.400 -0.028 0.000 2.292 195 D HA -0.183 4.457 4.640 0.000 0.000 0.205 195 D C 0.627 176.911 176.300 -0.028 0.000 0.994 195 D CA 1.931 55.916 54.000 -0.026 0.000 0.897 195 D CB 0.376 41.165 40.800 -0.019 0.000 0.907 195 D HN 0.636 nan 8.370 nan 0.000 0.467 196 E N -0.566 119.616 120.200 -0.029 0.000 2.789 196 E HA 0.033 4.383 4.350 0.000 0.000 0.217 196 E C -0.135 176.447 176.600 -0.031 0.000 0.970 196 E CA -0.335 56.048 56.400 -0.028 0.000 1.201 196 E CB -0.171 29.516 29.700 -0.022 0.000 1.069 196 E HN -0.022 nan 8.360 nan 0.000 0.499 197 N N 1.738 120.416 118.700 -0.037 0.000 2.265 197 N HA 0.362 5.102 4.740 0.000 0.000 0.300 197 N C -1.484 173.995 175.510 -0.050 0.000 1.148 197 N CA -0.252 52.774 53.050 -0.040 0.000 0.772 197 N CB 2.283 40.748 38.487 -0.036 0.000 1.434 197 N HN 0.165 nan 8.380 nan 0.000 0.481 198 K N -0.346 120.023 120.400 -0.051 0.000 2.569 198 K HA 0.369 4.689 4.320 0.000 0.000 0.259 198 K C -1.890 174.675 176.600 -0.058 0.000 0.932 198 K CA -0.833 55.417 56.287 -0.062 0.000 0.833 198 K CB 1.046 33.507 32.500 -0.066 0.000 1.340 198 K HN 0.049 nan 8.250 nan 0.000 0.429 199 V N 2.921 122.795 119.914 -0.066 0.000 2.311 199 V HA 0.249 4.369 4.120 0.000 0.000 0.275 199 V C -0.216 175.838 176.094 -0.065 0.000 1.022 199 V CA -0.554 61.709 62.300 -0.061 0.000 0.830 199 V CB 0.797 32.581 31.823 -0.064 0.000 1.012 199 V HN 0.778 nan 8.190 nan 0.000 0.452 200 E N 4.775 124.943 120.200 -0.053 0.000 2.318 200 E HA 0.649 4.999 4.350 0.000 0.000 0.265 200 E C -0.890 175.686 176.600 -0.040 0.000 1.069 200 E CA -0.632 55.739 56.400 -0.049 0.000 0.893 200 E CB 2.167 31.845 29.700 -0.038 0.000 1.076 200 E HN 0.541 nan 8.360 nan 0.000 0.414 201 I N 1.773 122.323 120.570 -0.033 0.000 2.540 201 I HA 0.105 4.276 4.170 0.000 0.000 0.280 201 I C -0.627 175.497 176.117 0.012 0.000 1.083 201 I CA -0.872 60.421 61.300 -0.012 0.000 1.080 201 I CB 1.519 39.508 38.000 -0.018 0.000 1.205 201 I HN 0.402 nan 8.210 nan 0.000 0.459 202 D N 5.186 125.605 120.400 0.032 0.000 2.472 202 D HA 0.076 4.716 4.640 0.000 0.000 0.237 202 D C 0.669 177.028 176.300 0.098 0.000 1.141 202 D CA 0.574 54.613 54.000 0.065 0.000 0.875 202 D CB 1.248 42.096 40.800 0.079 0.000 1.192 202 D HN 0.479 nan 8.370 nan 0.000 0.450 203 L N 2.412 123.712 121.223 0.129 0.000 2.585 203 L HA 0.241 4.581 4.340 0.000 0.000 0.226 203 L C 2.247 179.280 176.870 0.273 0.000 1.113 203 L CA 0.213 55.158 54.840 0.175 0.000 0.876 203 L CB 0.166 42.272 42.059 0.078 0.000 1.072 203 L HN 0.526 nan 8.230 nan 0.000 0.468 204 G N -0.390 108.577 108.800 0.278 0.000 2.598 204 G HA2 -0.123 3.838 3.960 0.000 0.000 0.215 204 G HA3 -0.123 3.838 3.960 0.000 0.000 0.215 204 G C -0.073 174.966 174.900 0.233 0.000 1.131 204 G CA 0.473 45.788 45.100 0.358 0.000 0.785 204 G HN 0.350 nan 8.290 nan 0.000 0.539 205 D N -1.847 118.619 120.400 0.111 0.000 2.706 205 D HA 0.187 4.827 4.640 0.000 0.000 0.227 205 D C -0.599 175.674 176.300 -0.045 0.000 1.233 205 D CA -0.675 53.264 54.000 -0.101 0.000 0.768 205 D CB 0.748 41.291 40.800 -0.428 0.000 1.490 205 D HN -0.061 nan 8.370 nan 0.000 0.458 206 K N 2.520 122.855 120.400 -0.108 0.000 3.101 206 K HA 0.243 4.563 4.320 0.000 0.000 0.229 206 K C 0.721 177.302 176.600 -0.032 0.000 1.232 206 K CA -0.367 55.899 56.287 -0.034 0.000 1.210 206 K CB 0.524 32.958 32.500 -0.110 0.000 1.284 206 K HN 0.128 nan 8.250 nan 0.000 0.448 207 L N 1.050 122.252 121.223 -0.036 0.000 2.645 207 L HA 0.044 4.384 4.340 0.000 0.000 0.235 207 L C 0.769 177.643 176.870 0.007 0.000 1.150 207 L CA 0.893 55.763 54.840 0.050 0.000 0.911 207 L CB -0.074 41.996 42.059 0.018 0.000 1.077 207 L HN 0.164 nan 8.230 nan 0.000 0.438 208 Q N -0.792 118.984 119.800 -0.039 0.000 2.894 208 Q HA 0.072 4.412 4.340 0.000 0.000 0.358 208 Q C 1.078 176.992 176.000 -0.142 0.000 1.155 208 Q CA -0.073 55.627 55.803 -0.171 0.000 0.960 208 Q CB -0.564 28.132 28.738 -0.071 0.000 1.428 208 Q HN 0.564 nan 8.270 nan 0.000 0.437 209 F N -0.785 119.177 119.950 0.020 0.000 2.171 209 F HA -0.102 4.425 4.527 0.000 0.000 0.300 209 F C 1.767 177.596 175.800 0.048 0.000 1.090 209 F CA 1.322 59.339 58.000 0.029 0.000 1.293 209 F CB -0.395 38.614 39.000 0.015 0.000 1.013 209 F HN 0.364 nan 8.300 nan 0.000 0.486 210 E N 1.978 121.996 120.200 -0.304 0.000 2.230 210 E HA -0.172 4.178 4.350 0.000 0.000 0.192 210 E C 2.115 178.687 176.600 -0.045 0.000 0.987 210 E CA 0.793 57.150 56.400 -0.072 0.000 0.841 210 E CB -0.461 29.149 29.700 -0.150 0.000 0.783 210 E HN 0.579 nan 8.360 nan 0.000 0.481 211 R N -0.141 120.302 120.500 -0.095 0.000 2.276 211 R HA 0.216 4.556 4.340 0.000 0.000 0.196 211 R C 2.132 178.432 176.300 -0.000 0.000 0.961 211 R CA 0.140 56.215 56.100 -0.042 0.000 1.024 211 R CB -0.101 30.161 30.300 -0.063 0.000 0.940 211 R HN 0.121 nan 8.270 nan 0.000 0.480 212 M N -0.437 119.178 119.600 0.025 0.000 2.706 212 M HA -0.056 4.424 4.480 0.000 0.000 0.253 212 M C 1.528 177.870 176.300 0.071 0.000 1.063 212 M CA 1.250 56.590 55.300 0.066 0.000 1.067 212 M CB 0.201 32.867 32.600 0.111 0.000 1.423 212 M HN 0.349 nan 8.290 nan 0.000 0.530 213 G N -0.899 107.937 108.800 0.061 0.000 2.510 213 G HA2 -0.078 3.882 3.960 0.000 0.000 0.212 213 G HA3 -0.078 3.882 3.960 0.000 0.000 0.212 213 G C 0.393 175.318 174.900 0.043 0.000 1.151 213 G CA -0.280 44.858 45.100 0.063 0.000 0.817 213 G HN 0.303 nan 8.290 nan 0.000 0.534 214 D N 0.730 121.146 120.400 0.026 0.000 2.515 214 D HA 0.110 4.750 4.640 0.000 0.000 0.230 214 D C 0.447 176.751 176.300 0.007 0.000 1.181 214 D CA 0.683 54.691 54.000 0.012 0.000 0.875 214 D CB 1.160 41.957 40.800 -0.005 0.000 1.213 214 D HN 0.226 nan 8.370 nan 0.000 0.478 215 V N 0.135 120.051 119.914 0.003 0.000 3.040 215 V HA 0.696 4.816 4.120 0.000 0.000 0.312 215 V C -1.013 175.071 176.094 -0.017 0.000 1.115 215 V CA -1.020 61.277 62.300 -0.005 0.000 0.998 215 V CB 2.291 34.118 31.823 0.008 0.000 1.042 215 V HN 0.334 nan 8.190 nan 0.000 0.433 216 L N 2.253 123.460 121.223 -0.027 0.000 2.401 216 L HA 0.601 4.941 4.340 0.000 0.000 0.266 216 L C -0.716 176.137 176.870 -0.029 0.000 0.991 216 L CA -0.609 54.209 54.840 -0.036 0.000 0.818 216 L CB 2.068 44.092 42.059 -0.058 0.000 1.321 216 L HN 0.791 nan 8.230 nan 0.000 0.413 217 N N 1.122 119.807 118.700 -0.026 0.000 2.420 217 N HA 0.164 4.904 4.740 0.000 0.000 0.262 217 N C 1.000 176.496 175.510 -0.023 0.000 1.144 217 N CA -0.077 52.961 53.050 -0.019 0.000 0.952 217 N CB 1.264 39.742 38.487 -0.015 0.000 1.081 217 N HN 0.459 nan 8.380 nan 0.000 0.480 218 S N 2.777 118.467 115.700 -0.017 0.000 2.359 218 S HA -0.182 4.288 4.470 0.000 0.000 0.222 218 S C 1.427 176.020 174.600 -0.011 0.000 1.038 218 S CA 1.287 59.479 58.200 -0.013 0.000 1.051 218 S CB -0.031 63.169 63.200 -0.000 0.000 0.944 218 S HN 0.598 nan 8.310 nan 0.000 0.433 219 K N 0.729 121.125 120.400 -0.007 0.000 2.360 219 K HA -0.061 4.259 4.320 0.000 0.000 0.201 219 K C 1.266 177.859 176.600 -0.012 0.000 1.046 219 K CA 0.987 57.271 56.287 -0.005 0.000 0.945 219 K CB -0.138 32.360 32.500 -0.002 0.000 0.750 219 K HN 0.268 nan 8.250 nan 0.000 0.464 220 D N 1.096 121.485 120.400 -0.018 0.000 2.123 220 D HA -0.031 4.609 4.640 0.000 0.000 0.200 220 D C 0.667 176.948 176.300 -0.033 0.000 0.976 220 D CA 0.612 54.598 54.000 -0.024 0.000 0.831 220 D CB -0.019 40.766 40.800 -0.026 0.000 0.974 220 D HN 0.144 nan 8.370 nan 0.000 0.469 221 I N 2.124 122.669 120.570 -0.041 0.000 2.769 221 I HA -0.068 4.102 4.170 0.000 0.000 0.285 221 I C 1.896 177.983 176.117 -0.049 0.000 1.173 221 I CA 0.169 61.435 61.300 -0.057 0.000 1.389 221 I CB 0.561 38.516 38.000 -0.076 0.000 1.404 221 I HN -0.095 nan 8.210 nan 0.000 0.544 222 R N 5.329 125.794 120.500 -0.057 0.000 2.075 222 R HA 0.105 4.445 4.340 0.000 0.000 0.226 222 R C 0.640 176.902 176.300 -0.063 0.000 1.114 222 R CA 0.986 57.056 56.100 -0.050 0.000 0.972 222 R CB 0.308 30.576 30.300 -0.052 0.000 0.869 222 R HN 0.878 nan 8.270 nan 0.000 0.437 223 G N 0.494 109.229 108.800 -0.109 0.000 2.299 223 G HA2 0.227 4.187 3.960 0.000 0.000 0.312 223 G HA3 0.227 4.187 3.960 0.000 0.000 0.312 223 G C -0.896 173.860 174.900 -0.240 0.000 1.654 223 G CA -0.868 44.138 45.100 -0.157 0.000 0.912 223 G HN 0.078 nan 8.290 nan 0.000 0.667 224 I N 0.822 121.260 120.570 -0.220 0.000 2.882 224 I HA 0.507 4.677 4.170 0.000 0.000 0.286 224 I C 0.653 176.563 176.117 -0.345 0.000 1.139 224 I CA -0.055 61.101 61.300 -0.241 0.000 1.379 224 I CB 1.592 39.477 38.000 -0.192 0.000 1.410 224 I HN 0.387 nan 8.210 nan 0.000 0.594 225 S N 3.174 118.706 115.700 -0.280 0.000 2.706 225 S HA 0.425 4.895 4.470 0.000 0.000 0.270 225 S C -0.741 173.767 174.600 -0.153 0.000 1.163 225 S CA -0.521 57.519 58.200 -0.268 0.000 1.042 225 S CB 1.144 64.135 63.200 -0.349 0.000 1.079 225 S HN 0.290 nan 8.310 nan 0.000 0.474 226 V N 3.368 123.212 119.914 -0.117 0.000 2.713 226 V HA 0.725 4.845 4.120 0.000 0.000 0.307 226 V C 0.005 176.054 176.094 -0.075 0.000 1.052 226 V CA -0.489 61.746 62.300 -0.109 0.000 0.967 226 V CB 2.120 33.854 31.823 -0.149 0.000 1.019 226 V HN 0.838 nan 8.190 nan 0.000 0.459 227 T N 4.334 118.852 114.554 -0.060 0.000 2.949 227 T HA 0.523 4.873 4.350 0.000 0.000 0.300 227 T C -0.553 174.133 174.700 -0.024 0.000 0.988 227 T CA -0.134 61.947 62.100 -0.033 0.000 0.993 227 T CB 0.918 69.776 68.868 -0.017 0.000 0.984 227 T HN 0.385 nan 8.240 nan 0.000 0.442 228 I N 4.959 125.516 120.570 -0.022 0.000 2.304 228 I HA 0.270 4.441 4.170 0.000 0.000 0.291 228 I C -0.260 175.872 176.117 0.025 0.000 1.018 228 I CA -0.869 60.426 61.300 -0.008 0.000 1.260 228 I CB 0.809 38.792 38.000 -0.029 0.000 1.390 228 I HN 0.611 nan 8.210 nan 0.000 0.475 229 N N 7.513 126.249 118.700 0.060 0.000 2.457 229 N HA 0.274 5.014 4.740 0.000 0.000 0.250 229 N C -0.730 174.859 175.510 0.132 0.000 0.982 229 N CA -0.676 52.427 53.050 0.088 0.000 0.941 229 N CB 1.247 39.788 38.487 0.088 0.000 1.120 229 N HN 0.539 nan 8.380 nan 0.000 0.505 230 Q N 0.000 119.857 119.800 0.095 0.000 2.315 230 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 230 Q CA 0.000 55.859 55.803 0.093 0.000 1.022 230 Q CB 0.000 28.769 28.738 0.051 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481