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 3ivv_1_A DATA FIRST_RESID 26 DATA SEQUENCE SGKVVKFSYM WTINNFSFCR EEMGEVIKSS TFSSGANDKL KWCLRVNPKG DATA SEQUENCE LDEESKDYLS LYLLLVSCPK SEVRAKFKFS ILNAKGEETK AMESQRAYRF DATA SEQUENCE VQGKDWGFKK FIRRDFLLDE ANGLLPDDKL TLFCEVSVVQ 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.606 174.600 0.010 0.000 1.055 26 S CA 0.000 58.204 58.200 0.006 0.000 1.107 26 S CB 0.000 63.202 63.200 0.003 0.000 0.593 27 G N 2.618 111.425 108.800 0.012 0.000 2.664 27 G HA2 0.504 4.451 3.960 -0.021 0.000 0.242 27 G HA3 0.504 4.451 3.960 -0.021 0.000 0.242 27 G C -0.872 174.039 174.900 0.017 0.000 1.225 27 G CA -0.161 44.949 45.100 0.016 0.000 0.849 27 G HN 0.786 nan 8.290 nan 0.000 0.581 28 K N -0.433 119.983 120.400 0.025 0.000 2.498 28 K HA 0.343 4.651 4.320 -0.021 0.000 0.254 28 K C -1.174 175.451 176.600 0.041 0.000 0.933 28 K CA -0.879 55.425 56.287 0.029 0.000 0.806 28 K CB 2.945 35.469 32.500 0.040 0.000 1.301 28 K HN 0.239 nan 8.250 nan 0.000 0.432 29 V N 3.394 123.327 119.914 0.032 0.000 2.415 29 V HA -0.016 4.091 4.120 -0.021 0.000 0.267 29 V C 1.136 177.305 176.094 0.124 0.000 1.042 29 V CA 0.108 62.443 62.300 0.057 0.000 1.000 29 V CB 0.686 32.510 31.823 0.000 0.000 1.015 29 V HN 0.736 nan 8.190 nan 0.000 0.478 30 V N 2.240 122.256 119.914 0.171 0.000 3.621 30 V HA 0.406 4.514 4.120 -0.021 0.000 0.263 30 V C 0.612 176.857 176.094 0.252 0.000 1.272 30 V CA 0.416 62.838 62.300 0.203 0.000 1.080 30 V CB -0.255 31.638 31.823 0.116 0.000 0.816 30 V HN 0.705 nan 8.190 nan 0.000 0.451 31 K N 1.042 121.597 120.400 0.259 0.000 2.464 31 K HA 0.747 5.054 4.320 -0.021 0.000 0.253 31 K C -1.532 175.214 176.600 0.242 0.000 0.933 31 K CA -0.465 55.880 56.287 0.096 0.000 0.801 31 K CB 2.646 35.145 32.500 -0.001 0.000 1.271 31 K HN 0.400 nan 8.250 nan 0.000 0.430 32 F N -2.032 117.859 119.950 -0.098 0.000 2.665 32 F HA 0.531 5.134 4.527 0.126 0.000 0.308 32 F C -0.958 174.728 175.800 -0.190 0.000 1.112 32 F CA -1.030 56.910 58.000 -0.099 0.000 0.972 32 F CB 1.721 40.690 39.000 -0.052 0.000 1.295 32 F HN 0.171 nan 8.300 nan 0.000 0.440 33 S N 1.566 117.213 115.700 -0.088 0.000 2.552 33 S HA 0.430 4.888 4.470 -0.021 0.000 0.314 33 S C -1.832 172.629 174.600 -0.232 0.000 1.099 33 S CA -0.585 57.402 58.200 -0.355 0.000 1.070 33 S CB 1.139 64.109 63.200 -0.383 0.000 0.998 33 S HN 0.671 nan 8.310 nan 0.000 0.474 34 Y N 3.683 123.671 120.300 -0.521 0.000 2.331 34 Y HA 0.647 5.172 4.550 -0.041 0.000 0.338 34 Y C -0.469 175.311 175.900 -0.200 0.000 0.992 34 Y CA -0.828 56.986 58.100 -0.478 0.000 1.121 34 Y CB 1.052 38.883 38.460 -1.048 0.000 1.184 34 Y HN 0.665 nan 8.280 nan 0.000 0.469 35 M N 7.189 126.550 119.600 -0.398 0.000 2.243 35 M HA 0.342 4.810 4.480 -0.021 0.000 0.324 35 M C -2.222 173.937 176.300 -0.235 0.000 1.031 35 M CA -0.552 54.715 55.300 -0.056 0.000 0.949 35 M CB 1.098 33.774 32.600 0.127 0.000 1.615 35 M HN 0.852 nan 8.290 nan 0.000 0.430 36 W N 5.006 126.180 121.300 -0.209 0.000 2.830 36 W HA 0.513 5.169 4.660 -0.006 0.000 0.335 36 W C -1.713 174.803 176.519 -0.005 0.000 1.043 36 W CA -0.495 56.766 57.345 -0.139 0.000 1.239 36 W CB 1.720 31.189 29.460 0.016 0.000 1.378 36 W HN 0.540 nan 8.180 nan 0.000 0.456 37 T N 7.444 122.021 114.554 0.038 0.000 2.758 37 T HA 0.525 4.862 4.350 -0.021 0.000 0.285 37 T C -0.135 174.418 174.700 -0.244 0.000 0.981 37 T CA -0.322 61.706 62.100 -0.121 0.000 0.965 37 T CB 0.598 69.456 68.868 -0.016 0.000 0.927 37 T HN 0.220 nan 8.240 nan 0.000 0.448 38 I N 4.388 124.752 120.570 -0.344 0.000 2.307 38 I HA 0.264 4.421 4.170 -0.021 0.000 0.289 38 I C 0.356 176.461 176.117 -0.019 0.000 1.021 38 I CA -0.904 60.261 61.300 -0.224 0.000 1.224 38 I CB 0.769 38.598 38.000 -0.285 0.000 1.376 38 I HN 0.484 nan 8.210 nan 0.000 0.470 39 N N 6.037 124.753 118.700 0.026 0.000 2.467 39 N HA 0.106 4.833 4.740 -0.021 0.000 0.262 39 N C 0.229 175.799 175.510 0.099 0.000 1.234 39 N CA -0.042 53.042 53.050 0.056 0.000 0.952 39 N CB 0.378 38.888 38.487 0.039 0.000 1.158 39 N HN 0.505 nan 8.380 nan 0.000 0.463 40 N N 0.526 119.302 118.700 0.126 0.000 2.714 40 N HA -0.241 4.487 4.740 -0.021 0.000 0.252 40 N C 0.495 176.148 175.510 0.237 0.000 1.014 40 N CA 0.242 53.422 53.050 0.217 0.000 0.735 40 N CB -1.190 37.365 38.487 0.114 0.000 0.924 40 N HN 0.535 nan 8.380 nan 0.000 0.540 41 F N 1.938 121.933 119.950 0.076 0.000 2.161 41 F HA -0.225 4.290 4.527 -0.022 0.000 0.300 41 F C 2.495 178.315 175.800 0.034 0.000 1.089 41 F CA 1.963 59.980 58.000 0.028 0.000 1.282 41 F CB -0.278 38.708 39.000 -0.023 0.000 1.010 41 F HN 0.323 nan 8.300 nan 0.000 0.485 42 S N -0.714 114.980 115.700 -0.009 0.000 2.442 42 S HA -0.221 4.236 4.470 -0.021 0.000 0.236 42 S C 1.747 176.157 174.600 -0.318 0.000 1.007 42 S CA 1.081 59.166 58.200 -0.191 0.000 0.965 42 S CB -1.344 61.754 63.200 -0.171 0.000 0.773 42 S HN 0.351 nan 8.310 nan 0.000 0.504 43 F N 1.461 121.314 119.950 -0.161 0.000 2.789 43 F HA 0.346 4.860 4.527 -0.022 0.000 0.300 43 F C 1.211 176.915 175.800 -0.160 0.000 1.132 43 F CA -1.085 56.841 58.000 -0.124 0.000 1.404 43 F CB -0.400 38.559 39.000 -0.069 0.000 1.114 43 F HN 0.146 nan 8.300 nan 0.000 0.584 44 C N 1.444 120.664 119.300 -0.133 0.000 2.523 44 C HA -0.053 4.395 4.460 -0.021 0.000 0.406 44 C C 1.898 176.827 174.990 -0.102 0.000 1.449 44 C CA 0.066 58.985 59.018 -0.164 0.000 1.588 44 C CB -0.566 26.943 27.740 -0.385 0.000 2.514 44 C HN 0.482 nan 8.230 nan 0.000 0.606 45 R N 0.815 121.296 120.500 -0.032 0.000 2.334 45 R HA 0.055 4.382 4.340 -0.021 0.000 0.216 45 R C 0.210 176.504 176.300 -0.010 0.000 0.905 45 R CA -0.120 55.972 56.100 -0.012 0.000 1.064 45 R CB 0.119 30.429 30.300 0.017 0.000 1.046 45 R HN 0.700 nan 8.270 nan 0.000 0.508 46 E N 2.099 122.292 120.200 -0.012 0.000 2.502 46 E HA -0.062 4.275 4.350 -0.021 0.000 0.261 46 E C -0.250 176.355 176.600 0.008 0.000 0.974 46 E CA 0.718 57.124 56.400 0.011 0.000 0.936 46 E CB 0.393 30.111 29.700 0.029 0.000 0.926 46 E HN 0.114 nan 8.360 nan 0.000 0.459 47 E N 1.567 121.779 120.200 0.019 0.000 2.312 47 E HA 0.164 4.502 4.350 -0.021 0.000 0.259 47 E C 0.188 176.810 176.600 0.037 0.000 1.122 47 E CA -0.834 55.579 56.400 0.022 0.000 0.922 47 E CB 0.718 30.430 29.700 0.020 0.000 1.109 47 E HN 0.500 nan 8.360 nan 0.000 0.442 48 M N 0.923 120.548 119.600 0.041 0.000 2.255 48 M HA -0.058 4.409 4.480 -0.021 0.000 0.356 48 M C 0.742 177.073 176.300 0.052 0.000 1.338 48 M CA 1.819 57.152 55.300 0.055 0.000 0.962 48 M CB -0.283 32.349 32.600 0.053 0.000 1.877 48 M HN 0.834 nan 8.290 nan 0.000 0.463 49 G N 3.378 112.216 108.800 0.063 0.000 2.268 49 G HA2 -0.222 3.725 3.960 -0.021 0.000 0.240 49 G HA3 -0.222 3.725 3.960 -0.021 0.000 0.240 49 G C -0.139 174.791 174.900 0.049 0.000 1.010 49 G CA 0.297 45.427 45.100 0.050 0.000 0.618 49 G HN 0.730 nan 8.290 nan 0.000 0.516 50 E N 0.068 120.301 120.200 0.055 0.000 2.349 50 E HA 0.526 4.863 4.350 -0.021 0.000 0.265 50 E C -0.266 176.383 176.600 0.083 0.000 1.064 50 E CA -0.391 56.043 56.400 0.057 0.000 0.886 50 E CB 2.183 31.913 29.700 0.048 0.000 1.036 50 E HN 0.140 nan 8.360 nan 0.000 0.413 51 V N 3.496 123.462 119.914 0.088 0.000 2.628 51 V HA 0.367 4.474 4.120 -0.021 0.000 0.306 51 V C -0.111 176.076 176.094 0.154 0.000 1.045 51 V CA -0.673 61.701 62.300 0.123 0.000 0.905 51 V CB 1.514 33.395 31.823 0.097 0.000 0.997 51 V HN 0.511 nan 8.190 nan 0.000 0.436 52 I N 4.106 124.811 120.570 0.225 0.000 2.354 52 I HA 0.482 4.639 4.170 -0.021 0.000 0.292 52 I C -0.069 176.291 176.117 0.404 0.000 0.989 52 I CA -0.475 61.012 61.300 0.310 0.000 1.188 52 I CB 1.415 39.625 38.000 0.351 0.000 1.342 52 I HN 0.535 nan 8.210 nan 0.000 0.457 53 K N 5.482 126.056 120.400 0.289 0.000 2.244 53 K HA 0.449 4.757 4.320 -0.021 0.000 0.260 53 K C 0.037 176.615 176.600 -0.037 0.000 0.951 53 K CA -0.460 55.908 56.287 0.136 0.000 0.826 53 K CB 1.537 34.076 32.500 0.065 0.000 1.108 53 K HN 0.770 nan 8.250 nan 0.000 0.433 54 S N 2.207 117.622 115.700 -0.475 0.000 2.634 54 S HA 0.155 4.612 4.470 -0.021 0.000 0.261 54 S C 0.197 174.609 174.600 -0.313 0.000 1.271 54 S CA -0.508 57.153 58.200 -0.899 0.000 0.985 54 S CB 0.788 63.189 63.200 -1.331 0.000 0.968 54 S HN 0.705 nan 8.310 nan 0.000 0.568 55 S N 0.549 116.134 115.700 -0.192 0.000 2.576 55 S HA 0.246 4.703 4.470 -0.021 0.000 0.272 55 S C 0.099 174.706 174.600 0.012 0.000 1.352 55 S CA -0.537 57.655 58.200 -0.013 0.000 1.021 55 S CB -0.416 62.836 63.200 0.087 0.000 0.887 55 S HN 0.795 nan 8.310 nan 0.000 0.542 56 T N 2.934 117.492 114.554 0.007 0.000 2.869 56 T HA 0.505 4.842 4.350 -0.021 0.000 0.295 56 T C -0.218 174.531 174.700 0.081 0.000 0.987 56 T CA -0.231 61.839 62.100 -0.050 0.000 1.109 56 T CB -0.435 68.380 68.868 -0.089 0.000 0.932 56 T HN 0.568 nan 8.240 nan 0.000 0.518 57 F N -0.210 119.678 119.950 -0.103 0.000 2.593 57 F HA 0.868 5.338 4.527 -0.095 0.000 0.320 57 F C -0.111 175.698 175.800 0.014 0.000 1.060 57 F CA -1.160 56.816 58.000 -0.040 0.000 0.940 57 F CB 1.380 40.338 39.000 -0.070 0.000 1.268 57 F HN 0.343 nan 8.300 nan 0.000 0.475 58 S N 0.514 116.278 115.700 0.108 0.000 2.607 58 S HA 0.851 5.308 4.470 -0.021 0.000 0.303 58 S C -0.741 173.764 174.600 -0.159 0.000 1.086 58 S CA -0.445 57.736 58.200 -0.031 0.000 0.995 58 S CB 1.807 64.977 63.200 -0.051 0.000 1.084 58 S HN 1.039 nan 8.310 nan 0.000 0.507 59 S N 0.084 115.665 115.700 -0.199 0.000 2.790 59 S HA 0.960 5.417 4.470 -0.021 0.000 0.292 59 S C 0.185 174.716 174.600 -0.115 0.000 1.197 59 S CA -0.097 57.904 58.200 -0.333 0.000 0.851 59 S CB 0.777 63.401 63.200 -0.959 0.000 1.217 59 S HN 2.017 nan 8.310 nan 0.000 0.526 60 G N 0.755 109.523 108.800 -0.054 0.000 2.499 60 G HA2 0.391 4.339 3.960 -0.021 0.000 0.232 60 G HA3 0.391 4.339 3.960 -0.021 0.000 0.232 60 G C 0.073 174.968 174.900 -0.008 0.000 1.251 60 G CA -0.021 45.083 45.100 0.006 0.000 0.917 60 G HN 2.041 nan 8.290 nan 0.000 0.580 61 A N -0.122 122.693 122.820 -0.008 0.000 2.301 61 A HA 0.638 4.946 4.320 -0.021 0.000 0.298 61 A C 1.090 178.661 177.584 -0.023 0.000 1.185 61 A CA 0.813 52.844 52.037 -0.010 0.000 0.830 61 A CB 0.049 19.047 19.000 -0.004 0.000 1.112 61 A HN 1.712 nan 8.150 nan 0.000 0.508 62 N N 1.668 120.356 118.700 -0.019 0.000 2.696 62 N HA -0.184 4.544 4.740 -0.021 0.000 0.249 62 N C -0.658 174.831 175.510 -0.035 0.000 1.090 62 N CA 1.478 54.514 53.050 -0.023 0.000 0.716 62 N CB -0.733 37.742 38.487 -0.020 0.000 1.020 62 N HN 0.799 nan 8.380 nan 0.000 0.548 63 D N -2.234 118.140 120.400 -0.044 0.000 2.981 63 D HA -0.166 4.461 4.640 -0.021 0.000 0.223 63 D C 0.827 177.077 176.300 -0.083 0.000 1.151 63 D CA 0.726 54.689 54.000 -0.061 0.000 0.827 63 D CB -0.599 40.173 40.800 -0.046 0.000 1.101 63 D HN 0.396 nan 8.370 nan 0.000 0.426 64 K N -0.199 120.151 120.400 -0.084 0.000 2.418 64 K HA 0.152 4.460 4.320 -0.021 0.000 0.195 64 K C 1.103 177.604 176.600 -0.165 0.000 1.035 64 K CA 0.259 56.483 56.287 -0.105 0.000 1.003 64 K CB 0.419 32.872 32.500 -0.078 0.000 0.793 64 K HN 0.396 nan 8.250 nan 0.000 0.494 65 L N 2.335 123.446 121.223 -0.186 0.000 2.265 65 L HA 0.230 4.558 4.340 -0.021 0.000 0.288 65 L C 0.147 176.736 176.870 -0.469 0.000 1.058 65 L CA -0.458 54.168 54.840 -0.356 0.000 0.809 65 L CB 0.787 42.708 42.059 -0.230 0.000 1.179 65 L HN -0.286 nan 8.230 nan 0.000 0.429 66 K N 3.570 123.586 120.400 -0.639 0.000 2.292 66 K HA 0.493 4.800 4.320 -0.021 0.000 0.257 66 K C -1.310 174.822 176.600 -0.779 0.000 0.940 66 K CA -0.405 55.559 56.287 -0.538 0.000 0.811 66 K CB 2.340 34.637 32.500 -0.338 0.000 1.120 66 K HN 0.382 nan 8.250 nan 0.000 0.428 67 W N 1.552 122.446 121.300 -0.678 0.000 2.962 67 W HA 0.537 5.146 4.660 -0.085 0.000 0.341 67 W C -0.044 175.869 176.519 -1.010 0.000 1.155 67 W CA -0.515 56.289 57.345 -0.902 0.000 1.165 67 W CB 1.356 29.981 29.460 -1.392 0.000 1.435 67 W HN 0.700 nan 8.180 nan 0.000 0.546 68 C N -0.233 118.847 119.300 -0.368 0.000 3.318 68 C HA 0.835 5.282 4.460 -0.021 0.000 0.322 68 C C -1.084 173.932 174.990 0.044 0.000 1.398 68 C CA -1.279 57.616 59.018 -0.206 0.000 1.339 68 C CB 0.482 28.132 27.740 -0.150 0.000 1.668 68 C HN 0.669 nan 8.230 nan 0.000 0.462 69 L N 1.471 122.745 121.223 0.085 0.000 2.334 69 L HA 0.686 5.013 4.340 -0.021 0.000 0.275 69 L C 0.242 177.219 176.870 0.178 0.000 1.036 69 L CA -0.479 54.494 54.840 0.223 0.000 0.807 69 L CB 1.052 43.349 42.059 0.397 0.000 1.231 69 L HN 0.735 nan 8.230 nan 0.000 0.438 70 R N 1.772 122.429 120.500 0.262 0.000 2.513 70 R HA 0.627 4.954 4.340 -0.021 0.000 0.301 70 R C -1.405 175.085 176.300 0.318 0.000 0.968 70 R CA -0.635 55.626 56.100 0.268 0.000 0.872 70 R CB 2.843 33.248 30.300 0.175 0.000 1.177 70 R HN 0.349 nan 8.270 nan 0.000 0.444 71 V N 3.203 123.323 119.914 0.344 0.000 2.604 71 V HA 0.390 4.497 4.120 -0.021 0.000 0.305 71 V C -1.166 175.072 176.094 0.241 0.000 1.043 71 V CA -0.874 61.585 62.300 0.265 0.000 0.888 71 V CB 2.156 34.119 31.823 0.233 0.000 0.995 71 V HN 0.757 nan 8.190 nan 0.000 0.429 72 N N 7.720 126.554 118.700 0.224 0.000 2.546 72 N HA 0.428 5.155 4.740 -0.021 0.000 0.238 72 N C -2.302 173.329 175.510 0.202 0.000 0.984 72 N CA -1.289 51.878 53.050 0.196 0.000 0.935 72 N CB 1.789 40.391 38.487 0.192 0.000 1.122 72 N HN 0.409 nan 8.380 nan 0.000 0.510 73 P HA -0.141 nan 4.420 nan 0.000 0.220 73 P C 0.161 177.562 177.300 0.169 0.000 1.148 73 P CA 1.233 64.467 63.100 0.224 0.000 0.803 73 P CB 0.336 32.067 31.700 0.051 0.000 0.782 74 K N -0.755 119.716 120.400 0.119 0.000 2.593 74 K HA 0.406 4.714 4.320 -0.021 0.000 0.208 74 K C 0.237 176.912 176.600 0.125 0.000 1.051 74 K CA -0.013 56.334 56.287 0.099 0.000 1.111 74 K CB 0.409 32.941 32.500 0.052 0.000 0.849 74 K HN 0.103 nan 8.250 nan 0.000 0.479 75 G N 1.051 109.951 108.800 0.166 0.000 2.705 75 G HA2 -0.233 3.714 3.960 -0.021 0.000 0.686 75 G HA3 -0.233 3.714 3.960 -0.021 0.000 0.686 75 G C 0.041 175.035 174.900 0.157 0.000 1.285 75 G CA -0.648 44.562 45.100 0.184 0.000 0.800 75 G HN 0.155 nan 8.290 nan 0.000 0.611 76 L N 0.805 122.132 121.223 0.174 0.000 2.056 76 L HA 0.259 4.586 4.340 -0.021 0.000 0.207 76 L C 1.282 178.207 176.870 0.092 0.000 1.078 76 L CA 3.177 58.102 54.840 0.141 0.000 0.749 76 L CB -0.405 41.761 42.059 0.177 0.000 0.901 76 L HN 1.117 nan 8.230 nan 0.000 0.433 77 D N -4.276 116.181 120.400 0.096 0.000 2.768 77 D HA 0.092 4.719 4.640 -0.021 0.000 0.327 77 D C 0.602 176.949 176.300 0.078 0.000 1.302 77 D CA -0.223 53.819 54.000 0.070 0.000 0.897 77 D CB 0.321 41.154 40.800 0.054 0.000 1.420 77 D HN -0.148 nan 8.370 nan 0.000 0.494 78 E N 0.011 120.249 120.200 0.062 0.000 2.110 78 E HA -0.177 4.160 4.350 -0.021 0.000 0.193 78 E C 1.355 178.004 176.600 0.080 0.000 0.988 78 E CA 1.853 58.292 56.400 0.065 0.000 0.804 78 E CB -0.097 29.632 29.700 0.048 0.000 0.745 78 E HN 0.533 nan 8.360 nan 0.000 0.458 79 E N -0.402 119.843 120.200 0.075 0.000 2.171 79 E HA -0.149 4.188 4.350 -0.021 0.000 0.197 79 E C 1.205 177.874 176.600 0.115 0.000 0.997 79 E CA 1.448 57.895 56.400 0.079 0.000 0.810 79 E CB -0.075 29.659 29.700 0.057 0.000 0.738 79 E HN 0.333 nan 8.360 nan 0.000 0.467 80 S N 0.118 115.899 115.700 0.134 0.000 2.601 80 S HA 0.124 4.581 4.470 -0.021 0.000 0.244 80 S C 1.222 175.989 174.600 0.279 0.000 1.001 80 S CA -0.528 57.798 58.200 0.210 0.000 0.984 80 S CB 0.127 63.411 63.200 0.139 0.000 0.842 80 S HN 0.225 nan 8.310 nan 0.000 0.474 81 K N 1.114 121.633 120.400 0.198 0.000 2.281 81 K HA -0.097 4.211 4.320 -0.021 0.000 0.203 81 K C 0.219 176.894 176.600 0.126 0.000 1.046 81 K CA 1.513 57.885 56.287 0.142 0.000 0.938 81 K CB -0.333 32.222 32.500 0.093 0.000 0.737 81 K HN 0.182 nan 8.250 nan 0.000 0.458 82 D N -0.422 120.063 120.400 0.142 0.000 2.328 82 D HA 0.089 4.717 4.640 -0.021 0.000 0.221 82 D C -0.535 175.616 176.300 -0.249 0.000 1.072 82 D CA 0.352 54.308 54.000 -0.074 0.000 0.850 82 D CB 0.075 40.761 40.800 -0.191 0.000 0.922 82 D HN 0.211 nan 8.370 nan 0.000 0.516 83 Y N -0.574 119.777 120.300 0.085 0.000 2.570 83 Y HA 0.399 4.936 4.550 -0.022 0.000 0.345 83 Y C -0.138 175.843 175.900 0.135 0.000 1.014 83 Y CA -1.294 56.867 58.100 0.102 0.000 1.063 83 Y CB 1.283 39.801 38.460 0.097 0.000 1.272 83 Y HN -0.325 nan 8.280 nan 0.000 0.477 84 L N 1.680 123.105 121.223 0.337 0.000 2.331 84 L HA 0.366 4.694 4.340 -0.021 0.000 0.278 84 L C -0.218 176.828 176.870 0.294 0.000 1.106 84 L CA 0.467 55.488 54.840 0.302 0.000 0.824 84 L CB 0.846 43.080 42.059 0.292 0.000 1.142 84 L HN 0.554 nan 8.230 nan 0.000 0.443 85 S N 4.177 120.007 115.700 0.217 0.000 2.475 85 S HA 0.745 5.203 4.470 -0.021 0.000 0.298 85 S C -0.910 173.675 174.600 -0.026 0.000 1.119 85 S CA -0.514 57.757 58.200 0.119 0.000 1.085 85 S CB 1.621 64.964 63.200 0.240 0.000 1.028 85 S HN 0.378 nan 8.310 nan 0.000 0.489 86 L N 3.636 124.623 121.223 -0.393 0.000 2.438 86 L HA 0.637 4.965 4.340 -0.021 0.000 0.270 86 L C -2.089 174.247 176.870 -0.891 0.000 0.972 86 L CA -0.398 54.088 54.840 -0.590 0.000 0.831 86 L CB 0.920 42.394 42.059 -0.975 0.000 1.273 86 L HN 0.688 nan 8.230 nan 0.000 0.405 87 Y N 4.289 124.454 120.300 -0.226 0.000 2.512 87 Y HA 0.640 5.175 4.550 -0.024 0.000 0.348 87 Y C -0.811 175.186 175.900 0.162 0.000 0.990 87 Y CA -0.934 57.139 58.100 -0.046 0.000 1.033 87 Y CB 2.153 40.603 38.460 -0.018 0.000 1.259 87 Y HN 0.523 nan 8.280 nan 0.000 0.461 88 L N 4.144 125.593 121.223 0.378 0.000 2.282 88 L HA 0.622 4.949 4.340 -0.021 0.000 0.288 88 L C -1.472 175.623 176.870 0.374 0.000 1.033 88 L CA -0.643 54.390 54.840 0.321 0.000 0.807 88 L CB 0.874 42.935 42.059 0.004 0.000 1.209 88 L HN 0.608 nan 8.230 nan 0.000 0.423 89 L N 5.693 127.085 121.223 0.282 0.000 2.313 89 L HA 0.527 4.854 4.340 -0.021 0.000 0.283 89 L C -1.135 175.826 176.870 0.152 0.000 1.013 89 L CA -0.475 54.492 54.840 0.212 0.000 0.816 89 L CB 1.597 43.697 42.059 0.069 0.000 1.236 89 L HN 0.683 nan 8.230 nan 0.000 0.419 90 L N 6.097 127.384 121.223 0.106 0.000 2.295 90 L HA 0.291 4.618 4.340 -0.021 0.000 0.288 90 L C 0.523 177.232 176.870 -0.268 0.000 1.079 90 L CA 0.331 54.967 54.840 -0.341 0.000 0.830 90 L CB 1.094 42.924 42.059 -0.382 0.000 1.200 90 L HN 0.671 nan 8.230 nan 0.000 0.438 91 V N 2.824 122.533 119.914 -0.340 0.000 2.323 91 V HA 0.030 4.138 4.120 -0.021 0.000 0.244 91 V C 0.986 176.935 176.094 -0.241 0.000 1.041 91 V CA 1.440 63.595 62.300 -0.242 0.000 1.025 91 V CB -0.564 31.119 31.823 -0.234 0.000 0.656 91 V HN 0.937 nan 8.190 nan 0.000 0.451 92 S N -1.421 114.085 115.700 -0.324 0.000 2.588 92 S HA 0.641 5.099 4.470 -0.021 0.000 0.269 92 S C -0.954 173.457 174.600 -0.315 0.000 1.157 92 S CA -0.524 57.522 58.200 -0.258 0.000 0.824 92 S CB 1.926 65.012 63.200 -0.190 0.000 1.126 92 S HN 0.756 nan 8.310 nan 0.000 0.464 93 C N -0.641 118.526 119.300 -0.222 0.000 3.239 93 C HA 0.791 5.238 4.460 -0.021 0.000 0.317 93 C C -2.086 172.830 174.990 -0.122 0.000 1.310 93 C CA -1.104 57.794 59.018 -0.199 0.000 1.371 93 C CB 0.917 28.539 27.740 -0.197 0.000 1.714 93 C HN 0.717 nan 8.230 nan 0.000 0.473 94 P HA 0.018 nan 4.420 nan 0.000 0.222 94 P C 0.391 177.662 177.300 -0.049 0.000 1.153 94 P CA 1.581 64.641 63.100 -0.066 0.000 0.798 94 P CB 0.272 31.940 31.700 -0.053 0.000 0.796 95 K N -0.388 119.987 120.400 -0.042 0.000 2.096 95 K HA 0.252 4.559 4.320 -0.021 0.000 0.263 95 K C 1.708 178.293 176.600 -0.025 0.000 1.013 95 K CA 0.157 56.428 56.287 -0.026 0.000 1.218 95 K CB -0.817 31.676 32.500 -0.012 0.000 1.961 95 K HN -0.078 nan 8.250 nan 0.000 0.851 96 S N -0.435 115.259 115.700 -0.009 0.000 2.446 96 S HA -0.038 4.420 4.470 -0.021 0.000 0.225 96 S C 0.365 174.971 174.600 0.009 0.000 1.016 96 S CA 0.544 58.742 58.200 -0.002 0.000 0.943 96 S CB -0.210 62.995 63.200 0.009 0.000 0.786 96 S HN 0.540 nan 8.310 nan 0.000 0.508 97 E N -0.663 119.549 120.200 0.020 0.000 2.409 97 E HA 0.549 4.887 4.350 -0.021 0.000 0.280 97 E C -1.305 175.340 176.600 0.075 0.000 1.079 97 E CA -1.138 55.301 56.400 0.065 0.000 0.840 97 E CB 1.587 31.343 29.700 0.094 0.000 1.309 97 E HN 0.366 nan 8.360 nan 0.000 0.447 98 V N -1.258 118.744 119.914 0.146 0.000 3.130 98 V HA 0.752 4.860 4.120 -0.021 0.000 0.310 98 V C -1.246 175.040 176.094 0.320 0.000 1.158 98 V CA -1.081 61.331 62.300 0.186 0.000 1.029 98 V CB 2.041 33.962 31.823 0.164 0.000 1.057 98 V HN 0.794 nan 8.190 nan 0.000 0.436 99 R N 1.707 122.373 120.500 0.277 0.000 2.393 99 R HA 0.899 5.226 4.340 -0.021 0.000 0.310 99 R C -0.541 175.958 176.300 0.332 0.000 0.968 99 R CA -0.157 56.129 56.100 0.309 0.000 0.867 99 R CB 1.939 32.335 30.300 0.160 0.000 1.124 99 R HN 1.241 nan 8.270 nan 0.000 0.450 100 A N 2.810 125.905 122.820 0.457 0.000 2.520 100 A HA 0.472 4.779 4.320 -0.021 0.000 0.298 100 A C -1.108 176.706 177.584 0.383 0.000 1.051 100 A CA -0.931 51.309 52.037 0.338 0.000 0.690 100 A CB 1.515 20.642 19.000 0.212 0.000 1.281 100 A HN 0.609 nan 8.150 nan 0.000 0.402 101 K N 0.401 120.904 120.400 0.172 0.000 2.098 101 K HA 0.743 5.051 4.320 -0.021 0.000 0.261 101 K C -1.041 175.597 176.600 0.063 0.000 0.987 101 K CA -0.185 56.146 56.287 0.074 0.000 0.916 101 K CB 1.217 33.697 32.500 -0.033 0.000 1.039 101 K HN 0.661 nan 8.250 nan 0.000 0.455 102 F N -1.204 118.712 119.950 -0.057 0.000 2.668 102 F HA 0.580 5.094 4.527 -0.022 0.000 0.309 102 F C -1.271 174.460 175.800 -0.116 0.000 1.117 102 F CA -1.216 56.665 58.000 -0.199 0.000 0.951 102 F CB 1.488 40.334 39.000 -0.257 0.000 1.323 102 F HN 0.276 nan 8.300 nan 0.000 0.451 103 K N 1.962 122.324 120.400 -0.063 0.000 2.482 103 K HA 0.651 4.958 4.320 -0.021 0.000 0.251 103 K C -2.421 174.132 176.600 -0.078 0.000 0.936 103 K CA -0.515 55.777 56.287 0.008 0.000 0.791 103 K CB 1.704 34.192 32.500 -0.020 0.000 1.213 103 K HN 0.656 nan 8.250 nan 0.000 0.428 104 F N 1.642 121.756 119.950 0.273 0.000 2.480 104 F HA 0.490 5.007 4.527 -0.018 0.000 0.329 104 F C 0.212 176.176 175.800 0.274 0.000 1.091 104 F CA -0.099 58.002 58.000 0.168 0.000 0.972 104 F CB 2.234 41.200 39.000 -0.057 0.000 1.150 104 F HN 0.647 nan 8.300 nan 0.000 0.467 105 S N 2.193 118.199 115.700 0.510 0.000 2.638 105 S HA 0.802 5.259 4.470 -0.021 0.000 0.274 105 S C -1.236 173.618 174.600 0.424 0.000 1.157 105 S CA -0.915 57.573 58.200 0.480 0.000 0.826 105 S CB 1.604 65.005 63.200 0.336 0.000 1.139 105 S HN 0.429 nan 8.310 nan 0.000 0.474 106 I N 1.171 121.923 120.570 0.302 0.000 2.441 106 I HA 0.400 4.558 4.170 -0.021 0.000 0.295 106 I C -0.850 175.315 176.117 0.080 0.000 0.994 106 I CA -0.964 60.444 61.300 0.180 0.000 1.144 106 I CB 1.591 39.670 38.000 0.131 0.000 1.314 106 I HN 0.489 nan 8.210 nan 0.000 0.445 107 L N 5.809 127.045 121.223 0.021 0.000 2.275 107 L HA 0.335 4.662 4.340 -0.021 0.000 0.288 107 L C 0.132 176.972 176.870 -0.051 0.000 1.046 107 L CA -0.791 54.017 54.840 -0.054 0.000 0.805 107 L CB 0.759 42.744 42.059 -0.123 0.000 1.193 107 L HN 0.672 nan 8.230 nan 0.000 0.426 108 N N 2.618 121.287 118.700 -0.052 0.000 2.322 108 N HA 0.120 4.847 4.740 -0.021 0.000 0.270 108 N C 0.904 176.381 175.510 -0.055 0.000 1.286 108 N CA 0.055 53.074 53.050 -0.051 0.000 0.948 108 N CB 0.444 38.906 38.487 -0.043 0.000 1.164 108 N HN 0.583 nan 8.380 nan 0.000 0.551 109 A N -0.735 122.056 122.820 -0.048 0.000 2.076 109 A HA -0.142 4.165 4.320 -0.021 0.000 0.220 109 A C 1.589 179.146 177.584 -0.044 0.000 1.160 109 A CA 1.264 53.275 52.037 -0.043 0.000 0.653 109 A CB -0.639 18.340 19.000 -0.036 0.000 0.801 109 A HN 0.728 nan 8.150 nan 0.000 0.455 110 K N -1.531 118.841 120.400 -0.047 0.000 2.404 110 K HA 0.270 4.577 4.320 -0.021 0.000 0.194 110 K C 0.953 177.514 176.600 -0.065 0.000 1.023 110 K CA 0.428 56.686 56.287 -0.048 0.000 1.094 110 K CB 0.089 32.565 32.500 -0.041 0.000 0.841 110 K HN 0.598 nan 8.250 nan 0.000 0.523 111 G N 1.958 110.709 108.800 -0.081 0.000 2.136 111 G HA2 -0.276 3.671 3.960 -0.021 0.000 0.242 111 G HA3 -0.276 3.671 3.960 -0.021 0.000 0.242 111 G C -0.480 174.329 174.900 -0.152 0.000 0.989 111 G CA -0.055 44.971 45.100 -0.123 0.000 0.682 111 G HN 0.382 nan 8.290 nan 0.000 0.522 112 E N 0.560 120.696 120.200 -0.106 0.000 2.266 112 E HA 0.437 4.775 4.350 -0.021 0.000 0.277 112 E C 0.210 176.761 176.600 -0.080 0.000 1.018 112 E CA -0.563 55.782 56.400 -0.092 0.000 0.840 112 E CB 1.037 30.704 29.700 -0.055 0.000 1.082 112 E HN 0.489 nan 8.360 nan 0.000 0.395 113 E N 1.348 121.507 120.200 -0.067 0.000 2.360 113 E HA 0.132 4.469 4.350 -0.021 0.000 0.269 113 E C -0.358 176.254 176.600 0.021 0.000 1.022 113 E CA 0.294 56.689 56.400 -0.008 0.000 0.887 113 E CB 1.328 31.052 29.700 0.039 0.000 0.990 113 E HN 0.225 nan 8.360 nan 0.000 0.426 114 T N 1.610 116.193 114.554 0.049 0.000 2.843 114 T HA 0.155 4.493 4.350 -0.021 0.000 0.302 114 T C -1.160 173.577 174.700 0.062 0.000 1.232 114 T CA -0.717 61.409 62.100 0.045 0.000 1.009 114 T CB 0.707 69.595 68.868 0.033 0.000 1.254 114 T HN 0.410 nan 8.240 nan 0.000 0.504 115 K N 0.060 120.471 120.400 0.018 0.000 3.077 115 K HA -0.131 4.176 4.320 -0.021 0.000 0.264 115 K C 0.067 176.646 176.600 -0.035 0.000 1.008 115 K CA 0.809 57.061 56.287 -0.059 0.000 0.740 115 K CB -2.171 30.272 32.500 -0.095 0.000 1.273 115 K HN 0.892 nan 8.250 nan 0.000 0.477 116 A N 0.760 123.606 122.820 0.043 0.000 2.425 116 A HA 0.555 4.862 4.320 -0.021 0.000 0.249 116 A C 0.561 178.161 177.584 0.027 0.000 1.084 116 A CA 0.080 52.190 52.037 0.122 0.000 0.781 116 A CB 0.351 19.415 19.000 0.106 0.000 1.019 116 A HN 0.323 nan 8.150 nan 0.000 0.490 117 M N 1.993 121.642 119.600 0.081 0.000 2.393 117 M HA 0.393 4.860 4.480 -0.021 0.000 0.299 117 M C -0.585 175.693 176.300 -0.036 0.000 1.103 117 M CA -0.254 54.914 55.300 -0.219 0.000 0.910 117 M CB 2.284 34.371 32.600 -0.854 0.000 1.659 117 M HN 0.909 nan 8.290 nan 0.000 0.445 118 E N 1.123 121.342 120.200 0.032 0.000 2.312 118 E HA 0.625 4.963 4.350 -0.021 0.000 0.267 118 E C -0.905 175.768 176.600 0.121 0.000 0.894 118 E CA -0.998 55.470 56.400 0.113 0.000 0.773 118 E CB 1.813 31.518 29.700 0.008 0.000 1.241 118 E HN 0.622 nan 8.360 nan 0.000 0.432 119 S N 0.674 116.241 115.700 -0.221 0.000 2.562 119 S HA 0.183 4.640 4.470 -0.021 0.000 0.281 119 S C 0.998 175.554 174.600 -0.073 0.000 1.333 119 S CA 0.243 58.263 58.200 -0.300 0.000 1.052 119 S CB 1.250 63.979 63.200 -0.784 0.000 0.884 119 S HN 0.792 nan 8.310 nan 0.000 0.506 120 Q N 1.719 121.539 119.800 0.033 0.000 2.444 120 Q HA 0.228 4.555 4.340 -0.021 0.000 0.206 120 Q C 0.738 176.721 176.000 -0.028 0.000 0.948 120 Q CA 0.984 56.793 55.803 0.010 0.000 0.946 120 Q CB -0.622 28.134 28.738 0.030 0.000 1.027 120 Q HN 1.004 nan 8.270 nan 0.000 0.513 121 R N -4.321 116.156 120.500 -0.037 0.000 2.780 121 R HA 0.712 5.039 4.340 -0.021 0.000 0.280 121 R C -1.231 175.010 176.300 -0.099 0.000 1.016 121 R CA -0.355 55.678 56.100 -0.112 0.000 0.854 121 R CB 0.343 30.514 30.300 -0.215 0.000 1.293 121 R HN 0.313 nan 8.270 nan 0.000 0.483 122 A N 0.830 123.578 122.820 -0.120 0.000 2.371 122 A HA 0.553 4.860 4.320 -0.021 0.000 0.257 122 A C -1.210 176.233 177.584 -0.235 0.000 1.089 122 A CA -0.172 51.850 52.037 -0.025 0.000 0.794 122 A CB 0.054 19.065 19.000 0.018 0.000 1.029 122 A HN 0.489 nan 8.150 nan 0.000 0.488 123 Y N 0.069 120.316 120.300 -0.089 0.000 2.487 123 Y HA 0.474 5.010 4.550 -0.023 0.000 0.337 123 Y C 0.838 176.669 175.900 -0.115 0.000 1.076 123 Y CA -0.566 57.282 58.100 -0.421 0.000 1.115 123 Y CB 1.484 39.240 38.460 -1.172 0.000 1.235 123 Y HN 0.714 nan 8.280 nan 0.000 0.468 124 R N 3.275 123.778 120.500 0.004 0.000 2.248 124 R HA 0.245 4.572 4.340 -0.021 0.000 0.337 124 R C -1.805 174.734 176.300 0.398 0.000 1.085 124 R CA -0.125 56.114 56.100 0.233 0.000 0.934 124 R CB -0.271 30.137 30.300 0.179 0.000 1.034 124 R HN 0.572 nan 8.270 nan 0.000 0.465 125 F N 5.647 125.832 119.950 0.391 0.000 2.335 125 F HA 0.139 4.665 4.527 -0.002 0.000 0.365 125 F C 0.725 176.610 175.800 0.142 0.000 1.122 125 F CA -0.707 57.497 58.000 0.339 0.000 1.151 125 F CB 1.216 40.404 39.000 0.312 0.000 1.282 125 F HN 0.232 nan 8.300 nan 0.000 0.513 126 V N 1.262 121.309 119.914 0.221 0.000 3.083 126 V HA 0.295 4.403 4.120 -0.021 0.000 0.306 126 V C 0.218 176.342 176.094 0.050 0.000 1.077 126 V CA -1.102 61.260 62.300 0.103 0.000 1.073 126 V CB 1.138 32.994 31.823 0.055 0.000 1.081 126 V HN 0.785 nan 8.190 nan 0.000 0.474 127 Q N 1.437 121.228 119.800 -0.015 0.000 2.269 127 Q HA 0.353 4.681 4.340 -0.021 0.000 0.300 127 Q C 1.156 177.122 176.000 -0.058 0.000 1.070 127 Q CA 1.215 56.977 55.803 -0.067 0.000 0.957 127 Q CB -0.043 28.645 28.738 -0.083 0.000 1.131 127 Q HN 1.915 nan 8.270 nan 0.000 0.377 128 G N 3.207 111.963 108.800 -0.073 0.000 2.176 128 G HA2 -0.306 3.642 3.960 -0.021 0.000 0.253 128 G HA3 -0.306 3.642 3.960 -0.021 0.000 0.253 128 G C -0.045 174.813 174.900 -0.070 0.000 0.979 128 G CA 0.335 45.391 45.100 -0.072 0.000 0.641 128 G HN 0.609 nan 8.290 nan 0.000 0.530 129 K N 1.026 121.403 120.400 -0.038 0.000 2.123 129 K HA 0.530 4.838 4.320 -0.021 0.000 0.259 129 K C -0.348 176.227 176.600 -0.041 0.000 0.960 129 K CA -0.252 55.970 56.287 -0.110 0.000 0.872 129 K CB 0.800 33.213 32.500 -0.145 0.000 1.079 129 K HN 0.265 nan 8.250 nan 0.000 0.440 130 D N 1.163 121.426 120.400 -0.228 0.000 2.340 130 D HA 0.441 5.068 4.640 -0.021 0.000 0.243 130 D C -1.160 174.871 176.300 -0.447 0.000 0.988 130 D CA -0.394 53.540 54.000 -0.109 0.000 0.959 130 D CB 0.607 41.361 40.800 -0.075 0.000 1.226 130 D HN 0.443 nan 8.370 nan 0.000 0.509 131 W N -0.803 120.489 121.300 -0.014 0.000 3.217 131 W HA 0.640 5.284 4.660 -0.027 0.000 0.323 131 W C 0.178 176.643 176.519 -0.090 0.000 1.216 131 W CA -0.517 56.746 57.345 -0.136 0.000 1.194 131 W CB 2.764 31.973 29.460 -0.418 0.000 1.397 131 W HN 0.825 nan 8.180 nan 0.000 0.537 132 G N 0.245 109.129 108.800 0.140 0.000 2.356 132 G HA2 0.469 4.416 3.960 -0.021 0.000 0.281 132 G HA3 0.469 4.416 3.960 -0.021 0.000 0.281 132 G C -2.373 172.124 174.900 -0.671 0.000 1.246 132 G CA -0.967 43.924 45.100 -0.348 0.000 0.889 132 G HN 0.166 nan 8.290 nan 0.000 0.486 133 F N 1.398 121.152 119.950 -0.327 0.000 2.434 133 F HA 0.552 5.065 4.527 -0.023 0.000 0.355 133 F C 1.288 176.921 175.800 -0.279 0.000 1.115 133 F CA -0.776 57.142 58.000 -0.136 0.000 1.010 133 F CB 2.305 41.370 39.000 0.109 0.000 1.234 133 F HN 0.491 nan 8.300 nan 0.000 0.439 134 K N 2.084 122.475 120.400 -0.015 0.000 2.147 134 K HA -0.031 4.276 4.320 -0.021 0.000 0.205 134 K C 0.237 176.845 176.600 0.013 0.000 1.049 134 K CA 1.274 57.589 56.287 0.047 0.000 0.936 134 K CB 0.215 32.789 32.500 0.123 0.000 0.722 134 K HN 0.512 nan 8.250 nan 0.000 0.446 135 K N 0.480 120.837 120.400 -0.071 0.000 2.901 135 K HA 0.068 4.375 4.320 -0.021 0.000 0.199 135 K C 0.053 176.628 176.600 -0.041 0.000 1.140 135 K CA -0.383 55.665 56.287 -0.399 0.000 1.030 135 K CB 0.348 32.255 32.500 -0.989 0.000 1.437 135 K HN 0.006 nan 8.250 nan 0.000 0.552 136 F N 1.450 121.418 119.950 0.030 0.000 2.113 136 F HA 0.090 4.607 4.527 -0.016 0.000 0.297 136 F C 0.531 176.383 175.800 0.087 0.000 1.103 136 F CA 0.915 58.932 58.000 0.028 0.000 1.248 136 F CB 0.359 39.359 39.000 0.000 0.000 0.999 136 F HN 0.160 nan 8.300 nan 0.000 0.475 137 I N -0.278 120.344 120.570 0.088 0.000 2.775 137 I HA 0.256 4.414 4.170 -0.021 0.000 0.295 137 I C -0.763 175.461 176.117 0.178 0.000 1.287 137 I CA -0.927 60.374 61.300 0.001 0.000 1.029 137 I CB 1.526 39.429 38.000 -0.162 0.000 1.282 137 I HN -0.235 nan 8.210 nan 0.000 0.426 138 R N 5.196 125.702 120.500 0.010 0.000 2.489 138 R HA 0.152 4.479 4.340 -0.021 0.000 0.287 138 R C 1.002 177.287 176.300 -0.025 0.000 1.053 138 R CA -0.059 55.901 56.100 -0.234 0.000 1.036 138 R CB 0.620 30.777 30.300 -0.238 0.000 0.966 138 R HN 0.605 nan 8.270 nan 0.000 0.432 139 R N 2.095 122.562 120.500 -0.055 0.000 2.081 139 R HA -0.177 4.150 4.340 -0.021 0.000 0.235 139 R C 1.275 177.597 176.300 0.036 0.000 1.131 139 R CA 2.320 58.448 56.100 0.046 0.000 0.960 139 R CB -0.043 30.287 30.300 0.049 0.000 0.856 139 R HN 0.750 nan 8.270 nan 0.000 0.436 140 D N -0.243 120.157 120.400 -0.000 0.000 2.117 140 D HA -0.232 4.396 4.640 -0.021 0.000 0.197 140 D C 1.787 178.114 176.300 0.045 0.000 0.987 140 D CA 1.038 55.045 54.000 0.011 0.000 0.829 140 D CB -0.810 39.986 40.800 -0.007 0.000 0.961 140 D HN 0.297 nan 8.370 nan 0.000 0.460 141 F N 0.775 120.679 119.950 -0.075 0.000 2.102 141 F HA -0.061 4.452 4.527 -0.022 0.000 0.298 141 F C 2.129 177.897 175.800 -0.054 0.000 1.105 141 F CA 0.945 58.905 58.000 -0.067 0.000 1.239 141 F CB -0.425 38.524 39.000 -0.085 0.000 0.991 141 F HN 0.031 nan 8.300 nan 0.000 0.474 142 L N 0.360 121.538 121.223 -0.076 0.000 2.046 142 L HA -0.146 4.181 4.340 -0.021 0.000 0.208 142 L C 1.956 178.733 176.870 -0.155 0.000 1.077 142 L CA 1.832 56.570 54.840 -0.170 0.000 0.747 142 L CB -0.815 41.220 42.059 -0.040 0.000 0.896 142 L HN 0.247 nan 8.230 nan 0.000 0.432 143 L N -0.762 120.428 121.223 -0.055 0.000 2.395 143 L HA -0.022 4.306 4.340 -0.021 0.000 0.218 143 L C 0.455 177.278 176.870 -0.078 0.000 1.130 143 L CA 0.047 54.875 54.840 -0.019 0.000 0.826 143 L CB -0.532 41.538 42.059 0.018 0.000 0.941 143 L HN 0.236 nan 8.230 nan 0.000 0.451 144 D N 1.206 121.527 120.400 -0.132 0.000 2.346 144 D HA -0.073 4.554 4.640 -0.021 0.000 0.260 144 D C 1.374 177.581 176.300 -0.155 0.000 1.252 144 D CA 0.011 53.933 54.000 -0.131 0.000 0.895 144 D CB 0.945 41.664 40.800 -0.135 0.000 1.097 144 D HN 0.218 nan 8.370 nan 0.000 0.489 145 E N 3.820 123.959 120.200 -0.102 0.000 2.219 145 E HA -0.261 4.077 4.350 -0.021 0.000 0.198 145 E C 1.482 178.023 176.600 -0.098 0.000 0.998 145 E CA 1.191 57.538 56.400 -0.089 0.000 0.818 145 E CB -0.588 29.078 29.700 -0.058 0.000 0.741 145 E HN 0.463 nan 8.360 nan 0.000 0.477 146 A N 1.740 124.501 122.820 -0.097 0.000 2.019 146 A HA -0.157 4.151 4.320 -0.021 0.000 0.219 146 A C 1.829 179.347 177.584 -0.111 0.000 1.164 146 A CA 1.403 53.390 52.037 -0.082 0.000 0.644 146 A CB -0.403 18.562 19.000 -0.058 0.000 0.805 146 A HN 0.205 nan 8.150 nan 0.000 0.449 147 N N -0.753 117.827 118.700 -0.200 0.000 2.412 147 N HA 0.084 4.811 4.740 -0.021 0.000 0.184 147 N C 1.189 176.578 175.510 -0.201 0.000 1.101 147 N CA 0.972 53.861 53.050 -0.269 0.000 0.881 147 N CB 0.058 38.133 38.487 -0.687 0.000 0.969 147 N HN 0.608 nan 8.380 nan 0.000 0.459 148 G N 1.170 109.876 108.800 -0.157 0.000 2.198 148 G HA2 -0.254 3.693 3.960 -0.021 0.000 0.260 148 G HA3 -0.254 3.693 3.960 -0.021 0.000 0.260 148 G C 0.635 175.467 174.900 -0.113 0.000 1.025 148 G CA 0.282 45.317 45.100 -0.109 0.000 0.769 148 G HN 0.376 nan 8.290 nan 0.000 0.507 149 L N -1.189 119.940 121.223 -0.158 0.000 2.585 149 L HA 0.376 4.703 4.340 -0.021 0.000 0.226 149 L C 1.243 178.036 176.870 -0.127 0.000 1.113 149 L CA 0.328 55.083 54.840 -0.142 0.000 0.876 149 L CB 0.222 42.171 42.059 -0.184 0.000 1.072 149 L HN 0.236 nan 8.230 nan 0.000 0.468 150 L N 2.171 123.330 121.223 -0.107 0.000 2.732 150 L HA 0.326 4.653 4.340 -0.021 0.000 0.246 150 L C -2.325 174.523 176.870 -0.037 0.000 1.407 150 L CA -1.431 53.369 54.840 -0.067 0.000 0.861 150 L CB 0.721 42.761 42.059 -0.033 0.000 1.161 150 L HN -0.129 nan 8.230 nan 0.000 0.510 151 P HA 0.068 nan 4.420 nan 0.000 0.271 151 P C -0.276 177.019 177.300 -0.008 0.000 1.220 151 P CA 0.334 63.418 63.100 -0.027 0.000 0.768 151 P CB 0.843 32.524 31.700 -0.033 0.000 0.848 152 D N 1.041 121.442 120.400 0.002 0.000 2.983 152 D HA -0.209 4.418 4.640 -0.021 0.000 0.225 152 D C 0.383 176.708 176.300 0.042 0.000 1.174 152 D CA 1.747 55.758 54.000 0.018 0.000 0.831 152 D CB -1.736 39.072 40.800 0.013 0.000 1.104 152 D HN 0.621 nan 8.370 nan 0.000 0.421 153 D N -0.685 119.743 120.400 0.047 0.000 2.837 153 D HA -0.219 4.409 4.640 -0.021 0.000 0.230 153 D C -0.685 175.676 176.300 0.101 0.000 1.152 153 D CA 1.175 55.229 54.000 0.089 0.000 0.736 153 D CB -0.609 40.274 40.800 0.139 0.000 1.084 153 D HN 0.488 nan 8.370 nan 0.000 0.429 154 K N 0.167 120.594 120.400 0.044 0.000 2.274 154 K HA 0.491 4.798 4.320 -0.021 0.000 0.262 154 K C -0.397 176.178 176.600 -0.043 0.000 0.961 154 K CA -1.174 55.124 56.287 0.019 0.000 0.833 154 K CB 1.955 34.454 32.500 -0.001 0.000 1.102 154 K HN 0.047 nan 8.250 nan 0.000 0.436 155 L N 2.537 123.705 121.223 -0.093 0.000 2.257 155 L HA 0.285 4.612 4.340 -0.021 0.000 0.290 155 L C -0.841 175.919 176.870 -0.184 0.000 1.044 155 L CA 0.384 55.089 54.840 -0.226 0.000 0.810 155 L CB 1.296 43.056 42.059 -0.497 0.000 1.193 155 L HN 0.509 nan 8.230 nan 0.000 0.425 156 T N 6.750 121.236 114.554 -0.114 0.000 2.770 156 T HA 0.509 4.846 4.350 -0.021 0.000 0.297 156 T C -0.042 174.671 174.700 0.021 0.000 0.997 156 T CA -0.288 61.779 62.100 -0.054 0.000 0.949 156 T CB 0.362 69.212 68.868 -0.031 0.000 0.941 156 T HN 0.417 nan 8.240 nan 0.000 0.457 157 L N 3.203 124.470 121.223 0.074 0.000 2.343 157 L HA 0.668 4.995 4.340 -0.021 0.000 0.275 157 L C -0.685 176.404 176.870 0.365 0.000 1.056 157 L CA -0.945 54.026 54.840 0.217 0.000 0.804 157 L CB 1.028 43.224 42.059 0.227 0.000 1.203 157 L HN 0.517 nan 8.230 nan 0.000 0.440 158 F N 2.525 122.588 119.950 0.188 0.000 2.536 158 F HA 0.427 4.945 4.527 -0.015 0.000 0.322 158 F C -0.738 175.141 175.800 0.133 0.000 1.144 158 F CA -1.051 57.023 58.000 0.124 0.000 0.924 158 F CB 1.381 40.425 39.000 0.072 0.000 1.181 158 F HN 0.390 nan 8.300 nan 0.000 0.438 159 C N 6.962 126.092 119.300 -0.284 0.000 2.322 159 C HA 0.598 5.045 4.460 -0.021 0.000 0.324 159 C C -0.797 173.807 174.990 -0.643 0.000 1.249 159 C CA -0.244 58.504 59.018 -0.450 0.000 1.453 159 C CB 0.098 27.648 27.740 -0.317 0.000 2.145 159 C HN 0.870 nan 8.230 nan 0.000 0.466 160 E N 4.259 124.102 120.200 -0.596 0.000 2.151 160 E HA 0.587 4.924 4.350 -0.021 0.000 0.275 160 E C -1.019 175.265 176.600 -0.527 0.000 0.936 160 E CA -0.454 55.614 56.400 -0.553 0.000 0.777 160 E CB 2.135 31.598 29.700 -0.395 0.000 1.108 160 E HN 0.558 nan 8.360 nan 0.000 0.401 161 V N 1.725 121.180 119.914 -0.766 0.000 2.735 161 V HA 0.404 4.511 4.120 -0.021 0.000 0.310 161 V C -0.365 175.275 176.094 -0.757 0.000 1.061 161 V CA -0.735 61.040 62.300 -0.874 0.000 0.913 161 V CB 2.011 32.914 31.823 -1.532 0.000 1.005 161 V HN 0.585 nan 8.190 nan 0.000 0.428 162 S N 2.992 118.456 115.700 -0.395 0.000 2.707 162 S HA 0.650 5.107 4.470 -0.021 0.000 0.303 162 S C -0.921 173.645 174.600 -0.056 0.000 1.132 162 S CA -0.416 57.670 58.200 -0.191 0.000 1.046 162 S CB 1.345 64.478 63.200 -0.111 0.000 1.004 162 S HN 0.495 nan 8.310 nan 0.000 0.483 163 V N 5.633 125.580 119.914 0.054 0.000 2.465 163 V HA 0.339 4.446 4.120 -0.021 0.000 0.279 163 V C 0.279 176.444 176.094 0.119 0.000 1.045 163 V CA -0.673 61.718 62.300 0.152 0.000 0.938 163 V CB 1.570 33.564 31.823 0.284 0.000 0.986 163 V HN 0.751 nan 8.190 nan 0.000 0.467 164 V N 6.111 126.095 119.914 0.116 0.000 2.599 164 V HA 0.093 4.200 4.120 -0.021 0.000 0.300 164 V C 0.470 176.614 176.094 0.082 0.000 1.034 164 V CA -0.075 62.275 62.300 0.083 0.000 1.115 164 V CB 0.662 32.530 31.823 0.075 0.000 0.934 164 V HN 0.856 nan 8.190 nan 0.000 0.485 165 Q N 0.000 119.836 119.800 0.061 0.000 2.315 165 Q HA 0.000 4.327 4.340 -0.021 0.000 0.214 165 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 165 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 165 Q HN 0.000 nan 8.270 nan 0.000 0.481