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 3g24_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ANFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA IIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IESIKDL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.140 176.300 -0.267 0.000 1.140 9 M CA 0.000 55.032 55.300 -0.447 0.000 0.988 9 M CB 0.000 32.227 32.600 -0.622 0.000 1.302 10 D N 4.413 124.760 120.400 -0.087 0.000 2.468 10 D HA 0.377 5.190 4.640 0.289 0.000 0.218 10 D C -1.017 175.318 176.300 0.058 0.000 1.155 10 D CA 0.078 54.085 54.000 0.011 0.000 0.924 10 D CB 0.809 41.613 40.800 0.007 0.000 1.029 10 D HN 0.357 nan 8.370 nan 0.000 0.515 11 V N 5.771 125.763 119.914 0.131 0.000 2.408 11 V HA 0.112 4.406 4.120 0.289 0.000 0.267 11 V C 0.998 177.155 176.094 0.105 0.000 1.047 11 V CA -0.573 61.809 62.300 0.137 0.000 0.937 11 V CB 0.866 32.819 31.823 0.216 0.000 0.999 11 V HN 0.578 nan 8.190 nan 0.000 0.472 12 M N 5.400 125.047 119.600 0.079 0.000 2.284 12 M HA 0.065 4.719 4.480 0.289 0.000 0.351 12 M C 1.032 177.377 176.300 0.076 0.000 1.443 12 M CA 1.020 56.362 55.300 0.070 0.000 1.031 12 M CB -0.745 31.891 32.600 0.061 0.000 1.893 12 M HN 0.891 nan 8.290 nan 0.000 0.456 13 N N 2.970 121.712 118.700 0.070 0.000 2.713 13 N HA -0.243 4.671 4.740 0.289 0.000 0.251 13 N C -0.696 174.846 175.510 0.053 0.000 1.117 13 N CA 0.850 53.938 53.050 0.063 0.000 0.770 13 N CB -0.879 37.655 38.487 0.079 0.000 1.137 13 N HN 0.826 nan 8.380 nan 0.000 0.566 14 R N -2.219 118.322 120.500 0.067 0.000 3.741 14 R HA -0.207 4.306 4.340 0.289 0.000 0.292 14 R C -0.852 175.476 176.300 0.048 0.000 1.176 14 R CA 0.935 57.075 56.100 0.066 0.000 0.794 14 R CB -1.445 28.879 30.300 0.041 0.000 1.213 14 R HN 0.340 nan 8.270 nan 0.000 0.494 15 L N 0.801 122.056 121.223 0.053 0.000 2.376 15 L HA 0.535 5.049 4.340 0.289 0.000 0.275 15 L C -0.481 176.415 176.870 0.043 0.000 0.987 15 L CA -0.603 54.259 54.840 0.037 0.000 0.828 15 L CB 1.545 43.621 42.059 0.028 0.000 1.249 15 L HN 0.084 nan 8.230 nan 0.000 0.409 16 I N 5.558 126.146 120.570 0.030 0.000 2.354 16 I HA 0.295 4.639 4.170 0.289 0.000 0.292 16 I C -0.689 175.439 176.117 0.018 0.000 0.989 16 I CA -0.866 60.447 61.300 0.022 0.000 1.188 16 I CB 1.792 39.793 38.000 0.001 0.000 1.342 16 I HN 0.488 nan 8.210 nan 0.000 0.457 17 L N 7.289 128.528 121.223 0.027 0.000 2.313 17 L HA 0.504 5.018 4.340 0.289 0.000 0.282 17 L C 0.299 177.195 176.870 0.044 0.000 1.092 17 L CA 0.120 54.988 54.840 0.046 0.000 0.831 17 L CB 0.927 43.019 42.059 0.055 0.000 1.159 17 L HN 0.684 nan 8.230 nan 0.000 0.442 18 A N 6.251 129.117 122.820 0.077 0.000 2.506 18 A HA 0.431 4.924 4.320 0.289 0.000 0.320 18 A C 0.029 177.687 177.584 0.123 0.000 1.424 18 A CA -0.522 51.559 52.037 0.073 0.000 1.044 18 A CB -0.324 18.731 19.000 0.091 0.000 1.140 18 A HN 0.758 nan 8.150 nan 0.000 0.538 19 M N 3.071 122.676 119.600 0.007 0.000 2.725 19 M HA 0.218 4.872 4.480 0.289 0.000 0.322 19 M C -0.638 175.538 176.300 -0.207 0.000 1.393 19 M CA -0.680 54.570 55.300 -0.084 0.000 1.452 19 M CB -0.512 32.075 32.600 -0.023 0.000 1.242 19 M HN 0.496 nan 8.290 nan 0.000 0.487 20 D N 3.649 123.812 120.400 -0.396 0.000 2.388 20 D HA 0.164 4.978 4.640 0.289 0.000 0.221 20 D C 0.121 176.149 176.300 -0.453 0.000 1.133 20 D CA 0.148 53.959 54.000 -0.314 0.000 0.831 20 D CB 0.136 40.903 40.800 -0.055 0.000 0.962 20 D HN 0.481 nan 8.370 nan 0.000 0.502 21 L N 0.205 121.073 121.223 -0.592 0.000 2.464 21 L HA 0.205 4.719 4.340 0.289 0.000 0.264 21 L C 1.516 178.297 176.870 -0.149 0.000 1.199 21 L CA 0.082 54.706 54.840 -0.360 0.000 0.818 21 L CB 0.755 42.656 42.059 -0.265 0.000 1.102 21 L HN -0.202 nan 8.230 nan 0.000 0.473 22 M N 1.454 121.011 119.600 -0.072 0.000 2.405 22 M HA 0.157 4.811 4.480 0.289 0.000 0.292 22 M C -0.146 176.153 176.300 -0.001 0.000 1.111 22 M CA 0.066 55.350 55.300 -0.027 0.000 0.979 22 M CB 0.161 32.753 32.600 -0.014 0.000 1.426 22 M HN 0.452 nan 8.290 nan 0.000 0.509 23 N N 1.158 119.861 118.700 0.005 0.000 2.354 23 N HA 0.238 5.152 4.740 0.289 0.000 0.287 23 N C 0.323 175.863 175.510 0.049 0.000 1.016 23 N CA -0.077 52.987 53.050 0.025 0.000 0.871 23 N CB 1.769 40.269 38.487 0.022 0.000 1.299 23 N HN 0.196 nan 8.380 nan 0.000 0.482 24 R N 3.075 123.612 120.500 0.062 0.000 2.096 24 R HA -0.150 4.364 4.340 0.289 0.000 0.240 24 R C 0.462 176.813 176.300 0.085 0.000 1.139 24 R CA 1.896 58.053 56.100 0.095 0.000 0.952 24 R CB 0.014 30.363 30.300 0.082 0.000 0.854 24 R HN 0.608 nan 8.270 nan 0.000 0.436 25 D N 0.532 120.965 120.400 0.055 0.000 2.104 25 D HA -0.168 4.645 4.640 0.289 0.000 0.194 25 D C 1.490 177.819 176.300 0.048 0.000 0.994 25 D CA 1.406 55.432 54.000 0.044 0.000 0.830 25 D CB -0.348 40.471 40.800 0.031 0.000 0.959 25 D HN 0.359 nan 8.370 nan 0.000 0.452 26 D N 0.734 121.162 120.400 0.047 0.000 2.117 26 D HA -0.070 4.743 4.640 0.289 0.000 0.198 26 D C 2.088 178.422 176.300 0.057 0.000 0.982 26 D CA 0.998 55.025 54.000 0.045 0.000 0.828 26 D CB -0.210 40.612 40.800 0.035 0.000 0.967 26 D HN 0.108 nan 8.370 nan 0.000 0.464 27 A N 1.021 123.888 122.820 0.079 0.000 1.883 27 A HA -0.135 4.358 4.320 0.289 0.000 0.217 27 A C 2.417 180.095 177.584 0.157 0.000 1.186 27 A CA 0.999 53.122 52.037 0.144 0.000 0.624 27 A CB -0.810 18.330 19.000 0.234 0.000 0.822 27 A HN 0.183 nan 8.150 nan 0.000 0.444 28 L N -1.348 119.940 121.223 0.108 0.000 2.093 28 L HA -0.124 4.390 4.340 0.289 0.000 0.208 28 L C 2.788 179.709 176.870 0.085 0.000 1.085 28 L CA 1.569 56.434 54.840 0.042 0.000 0.755 28 L CB -0.422 41.645 42.059 0.013 0.000 0.904 28 L HN 0.467 nan 8.230 nan 0.000 0.435 29 R N 0.042 120.577 120.500 0.059 0.000 2.066 29 R HA -0.130 4.384 4.340 0.289 0.000 0.232 29 R C 2.225 178.543 176.300 0.029 0.000 1.131 29 R CA 1.520 57.650 56.100 0.049 0.000 0.955 29 R CB -0.189 30.136 30.300 0.042 0.000 0.851 29 R HN 0.107 nan 8.270 nan 0.000 0.432 30 V N 0.590 120.522 119.914 0.029 0.000 2.343 30 V HA -0.224 4.069 4.120 0.289 0.000 0.247 30 V C 2.212 178.287 176.094 -0.031 0.000 1.051 30 V CA 2.312 64.629 62.300 0.028 0.000 1.036 30 V CB -0.577 31.287 31.823 0.068 0.000 0.654 30 V HN 0.491 nan 8.190 nan 0.000 0.451 31 T N 0.390 114.879 114.554 -0.107 0.000 2.788 31 T HA -0.120 4.404 4.350 0.289 0.000 0.268 31 T C 1.905 176.306 174.700 -0.499 0.000 1.044 31 T CA 1.518 63.419 62.100 -0.331 0.000 1.139 31 T CB -0.612 67.919 68.868 -0.561 0.000 0.867 31 T HN 0.626 nan 8.240 nan 0.000 0.454 32 G N 1.283 109.893 108.800 -0.318 0.000 2.422 32 G HA2 -0.168 3.966 3.960 0.289 0.000 0.218 32 G HA3 -0.168 3.966 3.960 0.289 0.000 0.218 32 G C 1.417 176.288 174.900 -0.049 0.000 1.146 32 G CA 0.439 45.489 45.100 -0.082 0.000 0.769 32 G HN 0.518 nan 8.290 nan 0.000 0.547 33 E N -0.097 120.087 120.200 -0.026 0.000 2.274 33 E HA -0.038 4.485 4.350 0.289 0.000 0.194 33 E C 2.278 178.904 176.600 0.042 0.000 0.996 33 E CA 1.102 57.511 56.400 0.016 0.000 0.840 33 E CB 0.083 29.806 29.700 0.038 0.000 0.772 33 E HN 0.531 nan 8.360 nan 0.000 0.491 34 V N -1.019 118.908 119.914 0.022 0.000 3.427 34 V HA 0.140 4.434 4.120 0.289 0.000 0.305 34 V C 1.889 178.000 176.094 0.027 0.000 1.412 34 V CA -0.059 62.323 62.300 0.138 0.000 1.086 34 V CB -0.082 31.827 31.823 0.144 0.000 0.964 34 V HN 0.106 nan 8.190 nan 0.000 0.439 35 R N 2.732 123.168 120.500 -0.107 0.000 2.139 35 R HA -0.217 4.297 4.340 0.289 0.000 0.243 35 R C 1.830 178.063 176.300 -0.112 0.000 1.145 35 R CA 2.125 58.146 56.100 -0.132 0.000 0.976 35 R CB -0.729 29.503 30.300 -0.114 0.000 0.866 35 R HN 0.783 nan 8.270 nan 0.000 0.449 36 E N 0.056 120.119 120.200 -0.228 0.000 2.347 36 E HA -0.173 4.350 4.350 0.289 0.000 0.196 36 E C 0.696 177.086 176.600 -0.352 0.000 1.008 36 E CA 0.817 57.015 56.400 -0.335 0.000 0.852 36 E CB -0.186 29.209 29.700 -0.509 0.000 0.783 36 E HN 0.559 nan 8.360 nan 0.000 0.505 37 Y N 1.308 121.601 120.300 -0.012 0.000 2.497 37 Y HA 0.319 5.043 4.550 0.289 0.000 0.265 37 Y C 1.264 177.162 175.900 -0.004 0.000 1.111 37 Y CA -0.375 57.721 58.100 -0.007 0.000 1.288 37 Y CB 0.368 38.822 38.460 -0.009 0.000 1.082 37 Y HN 0.126 nan 8.280 nan 0.000 0.536 38 I N -2.832 117.803 120.570 0.108 0.000 3.174 38 I HA 0.529 4.872 4.170 0.289 0.000 0.313 38 I C -0.524 175.618 176.117 0.042 0.000 1.155 38 I CA -0.921 60.422 61.300 0.072 0.000 0.977 38 I CB 2.786 40.822 38.000 0.060 0.000 1.248 38 I HN -0.091 nan 8.210 nan 0.000 0.453 39 D N 0.171 120.601 120.400 0.050 0.000 2.567 39 D HA 0.154 4.967 4.640 0.289 0.000 0.268 39 D C -0.565 175.771 176.300 0.059 0.000 1.448 39 D CA 0.008 54.040 54.000 0.053 0.000 0.811 39 D CB 0.498 41.327 40.800 0.049 0.000 1.192 39 D HN 0.582 nan 8.370 nan 0.000 0.488 40 T N 0.383 114.970 114.554 0.055 0.000 2.949 40 T HA 0.514 5.038 4.350 0.289 0.000 0.300 40 T C -0.818 173.903 174.700 0.035 0.000 0.988 40 T CA -0.496 61.632 62.100 0.046 0.000 0.993 40 T CB 2.260 71.158 68.868 0.050 0.000 0.984 40 T HN -0.082 nan 8.240 nan 0.000 0.442 41 V N 3.322 123.256 119.914 0.033 0.000 2.604 41 V HA 0.551 4.844 4.120 0.289 0.000 0.305 41 V C -0.057 176.003 176.094 -0.058 0.000 1.043 41 V CA -0.994 61.317 62.300 0.018 0.000 0.888 41 V CB 2.102 33.987 31.823 0.103 0.000 0.995 41 V HN 0.722 nan 8.190 nan 0.000 0.429 42 K N 4.734 125.085 120.400 -0.081 0.000 2.263 42 K HA 0.566 5.059 4.320 0.289 0.000 0.272 42 K C -1.215 175.290 176.600 -0.159 0.000 1.033 42 K CA -0.559 55.645 56.287 -0.139 0.000 0.884 42 K CB 0.808 33.232 32.500 -0.126 0.000 1.107 42 K HN 0.466 nan 8.250 nan 0.000 0.460 43 I N 3.565 124.005 120.570 -0.216 0.000 2.404 43 I HA 0.385 4.729 4.170 0.289 0.000 0.293 43 I C 0.771 176.808 176.117 -0.134 0.000 0.992 43 I CA -0.378 60.794 61.300 -0.213 0.000 1.149 43 I CB 1.102 38.928 38.000 -0.290 0.000 1.315 43 I HN 0.829 nan 8.210 nan 0.000 0.446 44 G N 4.108 112.877 108.800 -0.052 0.000 3.075 44 G HA2 0.369 4.502 3.960 0.289 0.000 0.253 44 G HA3 0.369 4.502 3.960 0.289 0.000 0.253 44 G C 0.009 174.938 174.900 0.049 0.000 1.353 44 G CA -0.112 44.994 45.100 0.009 0.000 1.051 44 G HN 0.418 nan 8.290 nan 0.000 0.553 45 Y N 0.431 120.767 120.300 0.061 0.000 2.352 45 Y HA 0.060 4.782 4.550 0.287 0.000 0.292 45 Y C 0.072 175.936 175.900 -0.060 0.000 1.136 45 Y CA 0.802 58.850 58.100 -0.086 0.000 1.227 45 Y CB -1.212 37.156 38.460 -0.152 0.000 0.991 45 Y HN 0.274 nan 8.280 nan 0.000 0.545 46 P HA -0.200 nan 4.420 nan 0.000 0.215 46 P C 1.870 179.181 177.300 0.018 0.000 1.157 46 P CA 1.335 64.461 63.100 0.043 0.000 0.874 46 P CB 0.012 31.721 31.700 0.016 0.000 0.790 47 L N -1.002 120.222 121.223 0.002 0.000 2.068 47 L HA -0.046 4.467 4.340 0.289 0.000 0.204 47 L C 2.160 179.040 176.870 0.017 0.000 1.076 47 L CA 1.646 56.480 54.840 -0.011 0.000 0.753 47 L CB -1.138 40.887 42.059 -0.058 0.000 0.910 47 L HN -0.216 nan 8.230 nan 0.000 0.439 48 V N -0.036 119.905 119.914 0.046 0.000 2.343 48 V HA -0.280 4.013 4.120 0.289 0.000 0.247 48 V C 2.481 178.600 176.094 0.043 0.000 1.051 48 V CA 1.933 64.272 62.300 0.065 0.000 1.036 48 V CB -0.539 31.358 31.823 0.124 0.000 0.654 48 V HN 0.420 nan 8.190 nan 0.000 0.451 49 L N -0.647 120.599 121.223 0.038 0.000 2.395 49 L HA -0.037 4.477 4.340 0.289 0.000 0.218 49 L C 2.273 179.137 176.870 -0.011 0.000 1.130 49 L CA 0.861 55.692 54.840 -0.015 0.000 0.826 49 L CB -0.332 41.694 42.059 -0.055 0.000 0.941 49 L HN 0.289 nan 8.230 nan 0.000 0.451 50 S N -1.035 114.668 115.700 0.005 0.000 2.456 50 S HA 0.031 4.675 4.470 0.289 0.000 0.224 50 S C 1.540 176.147 174.600 0.013 0.000 1.035 50 S CA 0.451 58.654 58.200 0.005 0.000 0.940 50 S CB 0.312 63.516 63.200 0.006 0.000 0.799 50 S HN 0.344 nan 8.310 nan 0.000 0.508 51 E N 0.213 120.426 120.200 0.022 0.000 2.514 51 E HA 0.348 4.872 4.350 0.289 0.000 0.215 51 E C 0.801 177.422 176.600 0.034 0.000 0.946 51 E CA 0.350 56.770 56.400 0.033 0.000 1.038 51 E CB 1.091 30.822 29.700 0.051 0.000 1.069 51 E HN 0.394 nan 8.360 nan 0.000 0.503 52 G N 1.599 110.417 108.800 0.030 0.000 2.629 52 G HA2 -0.191 3.943 3.960 0.289 0.000 0.686 52 G HA3 -0.191 3.943 3.960 0.289 0.000 0.686 52 G C 0.488 175.416 174.900 0.048 0.000 1.232 52 G CA -0.199 44.921 45.100 0.032 0.000 0.803 52 G HN -0.078 nan 8.290 nan 0.000 0.638 53 M N 0.340 119.972 119.600 0.053 0.000 2.460 53 M HA -0.005 4.649 4.480 0.289 0.000 0.263 53 M C 1.711 178.051 176.300 0.066 0.000 1.071 53 M CA 1.219 56.564 55.300 0.075 0.000 1.096 53 M CB -0.811 31.839 32.600 0.083 0.000 1.408 53 M HN 0.603 nan 8.290 nan 0.000 0.463 54 D N 0.248 120.683 120.400 0.058 0.000 2.350 54 D HA -0.086 4.728 4.640 0.289 0.000 0.216 54 D C 1.780 178.129 176.300 0.082 0.000 0.968 54 D CA 0.565 54.602 54.000 0.061 0.000 0.894 54 D CB -0.071 40.758 40.800 0.050 0.000 0.909 54 D HN 0.297 nan 8.370 nan 0.000 0.520 55 I N 0.871 121.494 120.570 0.088 0.000 2.493 55 I HA -0.179 4.165 4.170 0.289 0.000 0.254 55 I C 2.008 178.215 176.117 0.151 0.000 1.160 55 I CA 0.720 62.104 61.300 0.139 0.000 1.445 55 I CB -0.012 38.045 38.000 0.096 0.000 1.086 55 I HN -0.079 nan 8.210 nan 0.000 0.433 56 I N 0.170 120.776 120.570 0.061 0.000 2.202 56 I HA -0.273 4.071 4.170 0.289 0.000 0.242 56 I C 2.573 178.766 176.117 0.127 0.000 1.091 56 I CA 1.300 62.626 61.300 0.043 0.000 1.368 56 I CB -0.713 37.297 38.000 0.017 0.000 1.058 56 I HN 0.240 nan 8.210 nan 0.000 0.410 57 A N 0.385 123.267 122.820 0.103 0.000 1.933 57 A HA -0.258 4.236 4.320 0.289 0.000 0.218 57 A C 2.193 179.836 177.584 0.099 0.000 1.175 57 A CA 1.981 54.071 52.037 0.089 0.000 0.628 57 A CB -0.522 18.515 19.000 0.061 0.000 0.814 57 A HN 0.413 nan 8.150 nan 0.000 0.444 58 E N -0.676 119.603 120.200 0.132 0.000 2.077 58 E HA -0.152 4.372 4.350 0.289 0.000 0.193 58 E C 1.494 178.143 176.600 0.082 0.000 0.989 58 E CA 1.326 57.782 56.400 0.093 0.000 0.800 58 E CB -0.447 29.330 29.700 0.127 0.000 0.746 58 E HN 0.537 nan 8.360 nan 0.000 0.452 59 F N 0.626 120.587 119.950 0.018 0.000 2.146 59 F HA -0.015 4.686 4.527 0.291 0.000 0.298 59 F C 2.356 178.195 175.800 0.065 0.000 1.096 59 F CA 1.307 59.376 58.000 0.115 0.000 1.275 59 F CB -0.233 38.902 39.000 0.224 0.000 1.008 59 F HN -0.009 nan 8.300 nan 0.000 0.480 60 R N -0.125 120.507 120.500 0.220 0.000 2.115 60 R HA -0.143 4.370 4.340 0.289 0.000 0.230 60 R C 2.204 178.517 176.300 0.021 0.000 1.111 60 R CA 1.220 57.394 56.100 0.122 0.000 0.976 60 R CB -0.293 30.065 30.300 0.098 0.000 0.870 60 R HN 0.216 nan 8.270 nan 0.000 0.445 61 K N 0.790 121.173 120.400 -0.029 0.000 2.057 61 K HA -0.101 4.393 4.320 0.289 0.000 0.206 61 K C 2.004 178.493 176.600 -0.186 0.000 1.050 61 K CA 1.187 57.424 56.287 -0.083 0.000 0.935 61 K CB 0.187 32.642 32.500 -0.074 0.000 0.715 61 K HN 0.061 nan 8.250 nan 0.000 0.439 62 R N -1.133 119.139 120.500 -0.380 0.000 2.112 62 R HA 0.024 4.538 4.340 0.289 0.000 0.216 62 R C 1.470 177.359 176.300 -0.684 0.000 1.080 62 R CA 0.922 56.611 56.100 -0.685 0.000 0.996 62 R CB 0.141 29.711 30.300 -1.217 0.000 0.902 62 R HN 0.182 nan 8.270 nan 0.000 0.449 63 F N -0.958 118.958 119.950 -0.057 0.000 2.727 63 F HA 0.357 5.057 4.527 0.289 0.000 0.302 63 F C 1.210 177.010 175.800 -0.000 0.000 1.107 63 F CA -0.021 57.956 58.000 -0.037 0.000 1.277 63 F CB 0.127 39.101 39.000 -0.044 0.000 1.079 63 F HN 0.066 nan 8.300 nan 0.000 0.594 64 G N 1.862 110.742 108.800 0.134 0.000 2.338 64 G HA2 -0.286 3.848 3.960 0.289 0.000 0.296 64 G HA3 -0.286 3.848 3.960 0.289 0.000 0.296 64 G C 0.147 175.123 174.900 0.126 0.000 1.040 64 G CA 0.162 45.321 45.100 0.098 0.000 1.004 64 G HN 0.621 nan 8.290 nan 0.000 0.509 65 C N -1.463 117.942 119.300 0.176 0.000 2.486 65 C HA 0.922 5.556 4.460 0.289 0.000 0.348 65 C C 0.797 175.856 174.990 0.115 0.000 1.203 65 C CA -1.870 57.239 59.018 0.151 0.000 1.911 65 C CB 1.611 29.469 27.740 0.196 0.000 2.340 65 C HN 0.790 nan 8.230 nan 0.000 0.511 66 R N 1.078 121.626 120.500 0.079 0.000 2.490 66 R HA 0.574 5.087 4.340 0.289 0.000 0.280 66 R C -0.885 175.440 176.300 0.042 0.000 1.077 66 R CA -0.301 55.829 56.100 0.050 0.000 1.065 66 R CB 0.369 30.690 30.300 0.035 0.000 1.003 66 R HN 0.750 nan 8.270 nan 0.000 0.470 67 I N 6.268 126.849 120.570 0.018 0.000 2.418 67 I HA 0.315 4.658 4.170 0.289 0.000 0.287 67 I C -0.168 175.902 176.117 -0.079 0.000 1.008 67 I CA -0.685 60.599 61.300 -0.028 0.000 1.104 67 I CB 1.653 39.639 38.000 -0.023 0.000 1.264 67 I HN 0.610 nan 8.210 nan 0.000 0.438 68 I N 5.032 125.515 120.570 -0.145 0.000 2.339 68 I HA 0.446 4.789 4.170 0.289 0.000 0.290 68 I C 0.490 176.415 176.117 -0.321 0.000 0.994 68 I CA -0.658 60.510 61.300 -0.222 0.000 1.191 68 I CB 1.928 39.748 38.000 -0.301 0.000 1.343 68 I HN 0.627 nan 8.210 nan 0.000 0.458 69 A N 5.382 127.934 122.820 -0.446 0.000 2.316 69 A HA 0.262 4.756 4.320 0.289 0.000 0.311 69 A C 0.069 177.185 177.584 -0.780 0.000 1.339 69 A CA -0.373 51.145 52.037 -0.866 0.000 0.960 69 A CB -0.130 18.035 19.000 -1.390 0.000 1.152 69 A HN 0.689 nan 8.150 nan 0.000 0.547 70 N N 3.082 121.485 118.700 -0.495 0.000 2.807 70 N HA 0.176 5.090 4.740 0.289 0.000 0.259 70 N C -0.586 174.872 175.510 -0.088 0.000 1.149 70 N CA -0.332 52.565 53.050 -0.254 0.000 1.042 70 N CB -0.280 38.112 38.487 -0.158 0.000 1.367 70 N HN 0.482 nan 8.380 nan 0.000 0.516 71 F N 1.455 121.180 119.950 -0.374 0.000 2.695 71 F HA 0.277 4.976 4.527 0.287 0.000 0.303 71 F C 0.931 176.685 175.800 -0.076 0.000 1.091 71 F CA -0.451 57.254 58.000 -0.493 0.000 1.300 71 F CB -0.029 38.712 39.000 -0.433 0.000 1.071 71 F HN 0.203 nan 8.300 nan 0.000 0.578 72 K N 0.569 121.023 120.400 0.090 0.000 3.177 72 K HA -0.177 4.316 4.320 0.289 0.000 0.266 72 K C -0.203 176.540 176.600 0.237 0.000 0.937 72 K CA 0.162 56.492 56.287 0.071 0.000 0.702 72 K CB -2.370 30.225 32.500 0.158 0.000 1.365 72 K HN 0.053 nan 8.250 nan 0.000 0.466 73 V N 0.221 120.251 119.914 0.193 0.000 2.583 73 V HA 0.053 4.347 4.120 0.289 0.000 0.302 73 V C 1.287 177.515 176.094 0.224 0.000 1.033 73 V CA 1.189 63.609 62.300 0.200 0.000 1.194 73 V CB 0.612 32.520 31.823 0.142 0.000 0.879 73 V HN 0.514 nan 8.190 nan 0.000 0.482 74 A N 3.852 126.790 122.820 0.196 0.000 3.106 74 A HA 0.416 4.910 4.320 0.289 0.000 0.227 74 A C -0.153 177.489 177.584 0.098 0.000 0.920 74 A CA -0.447 51.691 52.037 0.167 0.000 1.088 74 A CB 0.052 19.149 19.000 0.162 0.000 1.233 74 A HN 0.728 nan 8.150 nan 0.000 0.503 75 D N 0.068 120.519 120.400 0.085 0.000 2.650 75 D HA 0.537 5.350 4.640 0.289 0.000 0.255 75 D C 0.443 176.773 176.300 0.049 0.000 1.135 75 D CA -0.341 53.691 54.000 0.054 0.000 1.099 75 D CB 1.547 42.372 40.800 0.043 0.000 1.273 75 D HN 0.467 nan 8.370 nan 0.000 0.628 76 I N -1.922 118.668 120.570 0.034 0.000 3.004 76 I HA 0.230 4.573 4.170 0.289 0.000 0.287 76 I C -1.826 174.310 176.117 0.032 0.000 1.144 76 I CA -1.432 59.886 61.300 0.029 0.000 1.353 76 I CB 0.379 38.391 38.000 0.019 0.000 1.417 76 I HN 0.110 nan 8.210 nan 0.000 0.602 77 P HA -0.251 nan 4.420 nan 0.000 0.215 77 P C 1.399 178.717 177.300 0.030 0.000 1.163 77 P CA 1.765 64.884 63.100 0.032 0.000 0.894 77 P CB 0.100 31.816 31.700 0.026 0.000 0.791 78 E N -0.893 119.321 120.200 0.024 0.000 2.070 78 E HA -0.174 4.350 4.350 0.289 0.000 0.197 78 E C 1.814 178.428 176.600 0.023 0.000 1.004 78 E CA 2.252 58.665 56.400 0.022 0.000 0.805 78 E CB -1.253 28.456 29.700 0.016 0.000 0.744 78 E HN 0.118 nan 8.360 nan 0.000 0.451 79 T N 0.457 115.025 114.554 0.022 0.000 2.857 79 T HA -0.042 4.481 4.350 0.289 0.000 0.266 79 T C 1.498 176.216 174.700 0.030 0.000 1.048 79 T CA 1.029 63.142 62.100 0.021 0.000 1.139 79 T CB -0.340 68.538 68.868 0.016 0.000 0.874 79 T HN 0.158 nan 8.240 nan 0.000 0.455 80 N N 1.247 119.970 118.700 0.038 0.000 2.149 80 N HA -0.098 4.816 4.740 0.289 0.000 0.188 80 N C 1.800 177.333 175.510 0.040 0.000 1.019 80 N CA 0.986 54.064 53.050 0.047 0.000 0.857 80 N CB -0.283 38.238 38.487 0.056 0.000 0.997 80 N HN 0.563 nan 8.380 nan 0.000 0.426 81 E N 0.940 121.164 120.200 0.039 0.000 2.058 81 E HA -0.182 4.342 4.350 0.289 0.000 0.194 81 E C 1.421 178.042 176.600 0.035 0.000 0.997 81 E CA 1.157 57.583 56.400 0.043 0.000 0.801 81 E CB 0.095 29.821 29.700 0.042 0.000 0.746 81 E HN 0.310 nan 8.360 nan 0.000 0.450 82 K N 0.189 120.606 120.400 0.028 0.000 2.057 82 K HA -0.115 4.378 4.320 0.289 0.000 0.207 82 K C 2.259 178.868 176.600 0.015 0.000 1.049 82 K CA 1.369 57.669 56.287 0.022 0.000 0.931 82 K CB -0.137 32.374 32.500 0.018 0.000 0.714 82 K HN 0.235 nan 8.250 nan 0.000 0.440 83 I N 0.810 121.390 120.570 0.017 0.000 2.179 83 I HA -0.359 3.984 4.170 0.289 0.000 0.242 83 I C 2.416 178.512 176.117 -0.035 0.000 1.088 83 I CA 0.998 62.314 61.300 0.026 0.000 1.357 83 I CB -0.379 37.659 38.000 0.065 0.000 1.051 83 I HN 0.263 nan 8.210 nan 0.000 0.409 84 C N 0.500 119.744 119.300 -0.093 0.000 2.429 84 C HA -0.120 4.513 4.460 0.289 0.000 0.277 84 C C 2.909 177.713 174.990 -0.310 0.000 1.262 84 C CA 0.690 59.512 59.018 -0.326 0.000 1.733 84 C CB -1.216 26.437 27.740 -0.145 0.000 2.010 84 C HN 0.414 nan 8.230 nan 0.000 0.483 85 R N 1.045 121.521 120.500 -0.039 0.000 2.073 85 R HA -0.116 4.398 4.340 0.289 0.000 0.234 85 R C 2.415 178.736 176.300 0.035 0.000 1.134 85 R CA 1.686 57.822 56.100 0.060 0.000 0.952 85 R CB -0.554 29.787 30.300 0.069 0.000 0.850 85 R HN 0.547 nan 8.270 nan 0.000 0.433 86 A N 0.344 123.170 122.820 0.010 0.000 1.933 86 A HA -0.137 4.356 4.320 0.289 0.000 0.218 86 A C 2.149 179.754 177.584 0.035 0.000 1.175 86 A CA 1.843 53.900 52.037 0.032 0.000 0.628 86 A CB -0.654 18.368 19.000 0.036 0.000 0.814 86 A HN 0.279 nan 8.150 nan 0.000 0.444 87 T N -0.469 114.062 114.554 -0.039 0.000 2.777 87 T HA -0.059 4.464 4.350 0.289 0.000 0.266 87 T C 1.439 176.098 174.700 -0.069 0.000 1.040 87 T CA 1.479 63.535 62.100 -0.073 0.000 1.141 87 T CB -0.381 68.331 68.868 -0.259 0.000 0.868 87 T HN 0.404 nan 8.240 nan 0.000 0.444 88 F N 1.395 121.363 119.950 0.030 0.000 2.325 88 F HA 0.188 4.889 4.527 0.289 0.000 0.299 88 F C 2.202 178.013 175.800 0.018 0.000 1.090 88 F CA 0.296 58.301 58.000 0.009 0.000 1.392 88 F CB -0.567 38.438 39.000 0.008 0.000 1.053 88 F HN -0.033 nan 8.300 nan 0.000 0.521 89 K N 0.582 121.094 120.400 0.185 0.000 2.147 89 K HA -0.024 4.470 4.320 0.289 0.000 0.205 89 K C 2.100 178.758 176.600 0.097 0.000 1.049 89 K CA 1.051 57.409 56.287 0.120 0.000 0.936 89 K CB -0.692 31.860 32.500 0.087 0.000 0.722 89 K HN 0.144 nan 8.250 nan 0.000 0.446 90 A N -0.892 121.986 122.820 0.095 0.000 2.206 90 A HA 0.239 4.733 4.320 0.289 0.000 0.211 90 A C 1.336 178.967 177.584 0.078 0.000 1.158 90 A CA 1.062 53.147 52.037 0.081 0.000 0.761 90 A CB -0.362 18.688 19.000 0.084 0.000 0.801 90 A HN 0.373 nan 8.150 nan 0.000 0.473 91 G N -2.446 106.413 108.800 0.098 0.000 2.163 91 G HA2 0.162 4.296 3.960 0.289 0.000 0.213 91 G HA3 0.162 4.296 3.960 0.289 0.000 0.213 91 G C 0.362 175.314 174.900 0.087 0.000 0.991 91 G CA 0.099 45.250 45.100 0.085 0.000 0.653 91 G HN 1.498 nan 8.290 nan 0.000 0.518 92 A N 0.185 123.074 122.820 0.114 0.000 2.462 92 A HA 0.555 5.049 4.320 0.289 0.000 0.243 92 A C 1.112 178.797 177.584 0.170 0.000 1.076 92 A CA 0.781 52.874 52.037 0.093 0.000 0.773 92 A CB 0.335 19.339 19.000 0.006 0.000 1.010 92 A HN 0.202 nan 8.150 nan 0.000 0.493 93 D N 0.439 120.888 120.400 0.081 0.000 2.271 93 D HA 0.303 5.116 4.640 0.289 0.000 0.206 93 D C 0.651 176.994 176.300 0.073 0.000 0.967 93 D CA 1.601 55.623 54.000 0.038 0.000 0.867 93 D CB 0.405 41.216 40.800 0.017 0.000 0.960 93 D HN 0.701 nan 8.370 nan 0.000 0.509 94 A N 0.211 123.128 122.820 0.161 0.000 2.609 94 A HA 0.688 5.181 4.320 0.289 0.000 0.291 94 A C -1.599 176.093 177.584 0.181 0.000 1.096 94 A CA -0.581 51.608 52.037 0.254 0.000 0.684 94 A CB 1.898 21.073 19.000 0.292 0.000 1.282 94 A HN 0.067 nan 8.150 nan 0.000 0.412 95 I N 0.512 121.207 120.570 0.208 0.000 2.686 95 I HA 0.566 4.910 4.170 0.289 0.000 0.295 95 I C -1.499 174.641 176.117 0.038 0.000 1.114 95 I CA -1.063 60.215 61.300 -0.036 0.000 1.038 95 I CB 1.653 39.566 38.000 -0.145 0.000 1.238 95 I HN 0.623 nan 8.210 nan 0.000 0.420 96 I N 7.225 127.752 120.570 -0.073 0.000 2.342 96 I HA 0.372 4.716 4.170 0.289 0.000 0.291 96 I C -0.732 175.385 176.117 -0.000 0.000 1.010 96 I CA -0.586 60.709 61.300 -0.009 0.000 1.308 96 I CB 1.509 39.453 38.000 -0.093 0.000 1.400 96 I HN 0.188 nan 8.210 nan 0.000 0.488 97 V N 5.557 125.492 119.914 0.035 0.000 2.604 97 V HA 0.332 4.626 4.120 0.289 0.000 0.305 97 V C -0.009 176.121 176.094 0.060 0.000 1.043 97 V CA -0.870 61.465 62.300 0.058 0.000 0.888 97 V CB 1.769 33.642 31.823 0.082 0.000 0.995 97 V HN 0.552 nan 8.190 nan 0.000 0.429 98 H N 2.330 121.469 119.070 0.115 0.000 2.652 98 H HA 0.230 4.962 4.556 0.294 0.000 0.349 98 H C 1.035 176.449 175.328 0.142 0.000 1.099 98 H CA 0.891 57.021 56.048 0.138 0.000 1.417 98 H CB 1.917 31.766 29.762 0.146 0.000 1.457 98 H HN 0.848 nan 8.280 nan 0.000 0.568 99 G N 2.609 111.610 108.800 0.334 0.000 2.796 99 G HA2 -0.156 3.977 3.960 0.289 0.000 0.210 99 G HA3 -0.156 3.977 3.960 0.289 0.000 0.210 99 G C 1.418 176.452 174.900 0.222 0.000 1.146 99 G CA -0.230 45.008 45.100 0.230 0.000 0.779 99 G HN 0.533 nan 8.290 nan 0.000 0.535 100 F N 2.371 122.398 119.950 0.129 0.000 2.154 100 F HA -0.004 4.618 4.527 0.158 0.000 0.301 100 F C -0.012 175.804 175.800 0.027 0.000 1.087 100 F CA 1.120 59.154 58.000 0.056 0.000 1.274 100 F CB -0.474 38.525 39.000 -0.000 0.000 1.009 100 F HN 0.127 nan 8.300 nan 0.000 0.485 101 P HA 0.164 nan 4.420 nan 0.000 0.239 101 P C -0.081 177.235 177.300 0.027 0.000 1.184 101 P CA 1.168 64.325 63.100 0.095 0.000 0.760 101 P CB -0.198 31.569 31.700 0.111 0.000 0.884 102 G N -1.280 107.525 108.800 0.007 0.000 2.555 102 G HA2 0.060 4.194 3.960 0.289 0.000 0.686 102 G HA3 0.060 4.194 3.960 0.289 0.000 0.686 102 G C 0.746 175.657 174.900 0.018 0.000 1.275 102 G CA -0.495 44.598 45.100 -0.011 0.000 0.871 102 G HN 0.092 nan 8.290 nan 0.000 0.603 103 A N -0.088 122.737 122.820 0.009 0.000 1.902 103 A HA 0.029 4.522 4.320 0.289 0.000 0.217 103 A C 2.206 179.803 177.584 0.023 0.000 1.181 103 A CA 2.724 54.772 52.037 0.019 0.000 0.623 103 A CB -0.638 18.369 19.000 0.012 0.000 0.818 103 A HN 1.507 nan 8.150 nan 0.000 0.443 104 D N -0.160 120.251 120.400 0.018 0.000 2.144 104 D HA -0.103 4.711 4.640 0.289 0.000 0.199 104 D C 1.813 178.131 176.300 0.031 0.000 0.984 104 D CA 1.690 55.703 54.000 0.021 0.000 0.834 104 D CB -0.951 39.858 40.800 0.016 0.000 0.955 104 D HN 0.306 nan 8.370 nan 0.000 0.465 105 S N -0.350 115.372 115.700 0.037 0.000 2.383 105 S HA -0.056 4.587 4.470 0.289 0.000 0.227 105 S C 2.202 176.837 174.600 0.058 0.000 1.026 105 S CA 0.753 58.983 58.200 0.050 0.000 0.981 105 S CB -0.181 63.056 63.200 0.061 0.000 0.818 105 S HN 0.200 nan 8.310 nan 0.000 0.472 106 V N 1.865 121.812 119.914 0.056 0.000 2.379 106 V HA -0.089 4.204 4.120 0.289 0.000 0.245 106 V C 2.485 178.606 176.094 0.044 0.000 1.044 106 V CA 1.636 63.969 62.300 0.055 0.000 1.036 106 V CB -0.574 31.279 31.823 0.050 0.000 0.664 106 V HN 0.276 nan 8.190 nan 0.000 0.453 107 R N 1.444 121.966 120.500 0.037 0.000 2.105 107 R HA -0.115 4.399 4.340 0.289 0.000 0.239 107 R C 2.111 178.434 176.300 0.039 0.000 1.135 107 R CA 1.926 58.045 56.100 0.032 0.000 0.967 107 R CB -1.029 29.287 30.300 0.025 0.000 0.861 107 R HN 0.437 nan 8.270 nan 0.000 0.442 108 A N -0.344 122.502 122.820 0.043 0.000 1.908 108 A HA -0.197 4.297 4.320 0.289 0.000 0.218 108 A C 2.526 180.149 177.584 0.064 0.000 1.181 108 A CA 1.752 53.818 52.037 0.048 0.000 0.627 108 A CB -1.082 17.945 19.000 0.046 0.000 0.818 108 A HN 0.561 nan 8.150 nan 0.000 0.445 109 C N -0.925 118.417 119.300 0.070 0.000 2.466 109 C HA 0.033 4.666 4.460 0.289 0.000 0.278 109 C C 2.600 177.660 174.990 0.115 0.000 1.288 109 C CA 0.776 59.852 59.018 0.097 0.000 1.722 109 C CB -1.502 26.292 27.740 0.089 0.000 2.017 109 C HN 0.622 nan 8.230 nan 0.000 0.488 110 L N 1.400 122.666 121.223 0.072 0.000 2.083 110 L HA -0.163 4.350 4.340 0.289 0.000 0.209 110 L C 2.379 179.279 176.870 0.049 0.000 1.083 110 L CA 1.334 56.204 54.840 0.049 0.000 0.752 110 L CB -0.739 41.332 42.059 0.020 0.000 0.899 110 L HN 0.431 nan 8.230 nan 0.000 0.433 111 N N -0.172 118.559 118.700 0.053 0.000 2.084 111 N HA -0.148 4.765 4.740 0.289 0.000 0.190 111 N C 1.873 177.421 175.510 0.063 0.000 1.030 111 N CA 1.384 54.462 53.050 0.046 0.000 0.849 111 N CB -0.525 37.988 38.487 0.043 0.000 1.012 111 N HN 0.134 nan 8.380 nan 0.000 0.423 112 V N 1.596 121.575 119.914 0.110 0.000 2.427 112 V HA -0.138 4.156 4.120 0.289 0.000 0.248 112 V C 2.453 178.648 176.094 0.169 0.000 1.051 112 V CA 1.623 64.022 62.300 0.165 0.000 1.048 112 V CB -1.000 30.960 31.823 0.229 0.000 0.666 112 V HN 0.279 nan 8.190 nan 0.000 0.456 113 A N -0.162 122.765 122.820 0.178 0.000 1.902 113 A HA -0.290 4.203 4.320 0.289 0.000 0.217 113 A C 2.295 179.795 177.584 -0.140 0.000 1.181 113 A CA 2.086 54.088 52.037 -0.059 0.000 0.623 113 A CB -0.533 18.486 19.000 0.031 0.000 0.818 113 A HN 0.617 nan 8.150 nan 0.000 0.443 114 E N -0.424 119.745 120.200 -0.051 0.000 2.077 114 E HA -0.253 4.271 4.350 0.289 0.000 0.193 114 E C 2.014 178.580 176.600 -0.056 0.000 0.989 114 E CA 1.377 57.743 56.400 -0.057 0.000 0.800 114 E CB -0.144 29.541 29.700 -0.026 0.000 0.746 114 E HN 0.770 nan 8.360 nan 0.000 0.452 115 E N -0.359 119.823 120.200 -0.029 0.000 2.150 115 E HA -0.145 4.379 4.350 0.289 0.000 0.193 115 E C 1.523 178.099 176.600 -0.040 0.000 0.985 115 E CA 1.048 57.438 56.400 -0.018 0.000 0.814 115 E CB 0.096 29.807 29.700 0.017 0.000 0.752 115 E HN 0.337 nan 8.360 nan 0.000 0.466 116 M N -0.665 118.883 119.600 -0.088 0.000 2.356 116 M HA 0.251 4.905 4.480 0.289 0.000 0.262 116 M C 0.725 176.899 176.300 -0.209 0.000 1.097 116 M CA 0.455 55.678 55.300 -0.127 0.000 0.991 116 M CB 1.307 33.840 32.600 -0.111 0.000 1.450 116 M HN 0.180 nan 8.290 nan 0.000 0.495 117 G N 2.727 111.409 108.800 -0.197 0.000 2.324 117 G HA2 -0.200 3.933 3.960 0.289 0.000 0.292 117 G HA3 -0.200 3.933 3.960 0.289 0.000 0.292 117 G C -0.316 174.418 174.900 -0.277 0.000 1.079 117 G CA -0.058 44.930 45.100 -0.187 0.000 1.026 117 G HN 0.377 nan 8.290 nan 0.000 0.506 118 R N -0.813 119.450 120.500 -0.396 0.000 2.922 118 R HA 0.760 5.274 4.340 0.289 0.000 0.256 118 R C -0.368 175.775 176.300 -0.263 0.000 1.138 118 R CA -0.936 54.878 56.100 -0.476 0.000 0.995 118 R CB 0.824 30.379 30.300 -1.242 0.000 1.226 118 R HN 0.279 nan 8.270 nan 0.000 0.481 119 E N 0.590 120.716 120.200 -0.124 0.000 2.227 119 E HA 0.455 4.978 4.350 0.289 0.000 0.268 119 E C -0.799 175.872 176.600 0.119 0.000 0.907 119 E CA -0.953 55.432 56.400 -0.024 0.000 0.786 119 E CB 2.754 32.448 29.700 -0.010 0.000 1.191 119 E HN 0.129 nan 8.360 nan 0.000 0.411 120 V N 2.879 122.812 119.914 0.032 0.000 2.459 120 V HA 0.390 4.683 4.120 0.289 0.000 0.295 120 V C -0.679 175.389 176.094 -0.044 0.000 1.029 120 V CA -0.592 61.761 62.300 0.088 0.000 0.874 120 V CB 0.735 32.581 31.823 0.039 0.000 0.985 120 V HN 0.496 nan 8.190 nan 0.000 0.438 121 F N 4.755 124.680 119.950 -0.042 0.000 2.411 121 F HA 0.529 5.228 4.527 0.287 0.000 0.352 121 F C -0.103 175.640 175.800 -0.095 0.000 1.123 121 F CA -0.563 57.395 58.000 -0.071 0.000 1.044 121 F CB 1.739 40.731 39.000 -0.014 0.000 1.135 121 F HN 0.311 nan 8.300 nan 0.000 0.461 122 L N 5.907 127.081 121.223 -0.081 0.000 2.260 122 L HA 0.431 4.945 4.340 0.289 0.000 0.289 122 L C -0.905 176.029 176.870 0.106 0.000 1.057 122 L CA -0.611 54.214 54.840 -0.026 0.000 0.811 122 L CB 0.690 42.662 42.059 -0.145 0.000 1.184 122 L HN 0.508 nan 8.230 nan 0.000 0.429 123 L N 5.189 126.471 121.223 0.099 0.000 2.315 123 L HA 0.346 4.860 4.340 0.289 0.000 0.283 123 L C 1.144 178.124 176.870 0.183 0.000 1.089 123 L CA 0.873 55.774 54.840 0.101 0.000 0.833 123 L CB 0.835 42.855 42.059 -0.066 0.000 1.170 123 L HN 0.916 nan 8.230 nan 0.000 0.442 124 T N 0.888 115.564 114.554 0.203 0.000 3.004 124 T HA 0.188 4.712 4.350 0.289 0.000 0.243 124 T C 0.505 175.321 174.700 0.193 0.000 1.020 124 T CA 0.142 62.368 62.100 0.210 0.000 1.145 124 T CB -0.030 68.951 68.868 0.189 0.000 0.876 124 T HN 0.568 nan 8.240 nan 0.000 0.449 125 E N 0.058 120.350 120.200 0.153 0.000 2.275 125 E HA 0.516 5.040 4.350 0.289 0.000 0.270 125 E C -1.179 175.497 176.600 0.127 0.000 0.882 125 E CA -0.683 55.795 56.400 0.130 0.000 0.758 125 E CB 1.894 31.642 29.700 0.079 0.000 1.195 125 E HN 0.291 nan 8.360 nan 0.000 0.419 126 M N 1.728 121.418 119.600 0.150 0.000 2.283 126 M HA 0.148 4.801 4.480 0.289 0.000 0.314 126 M C 1.248 177.634 176.300 0.143 0.000 1.153 126 M CA -0.099 55.319 55.300 0.197 0.000 1.084 126 M CB 1.332 34.155 32.600 0.373 0.000 1.468 126 M HN 0.660 nan 8.290 nan 0.000 0.474 127 S N -1.011 114.801 115.700 0.185 0.000 2.524 127 S HA 0.010 4.654 4.470 0.289 0.000 0.216 127 S C 0.554 175.225 174.600 0.119 0.000 0.987 127 S CA -0.231 58.039 58.200 0.116 0.000 0.909 127 S CB -0.459 62.796 63.200 0.092 0.000 0.781 127 S HN 0.765 nan 8.310 nan 0.000 0.521 128 H N 0.802 119.883 119.070 0.020 0.000 2.546 128 H HA 0.429 5.160 4.556 0.291 0.000 0.365 128 H C -2.347 172.981 175.328 0.002 0.000 1.220 128 H CA -1.922 54.133 56.048 0.012 0.000 1.386 128 H CB -0.390 29.383 29.762 0.018 0.000 1.510 128 H HN -0.093 nan 8.280 nan 0.000 0.591 129 P HA -0.122 nan 4.420 nan 0.000 0.216 129 P C 1.726 178.873 177.300 -0.255 0.000 1.153 129 P CA 2.423 65.442 63.100 -0.134 0.000 0.858 129 P CB -0.383 31.293 31.700 -0.040 0.000 0.789 130 G N -0.183 108.442 108.800 -0.292 0.000 2.501 130 G HA2 -0.232 3.902 3.960 0.289 0.000 0.220 130 G HA3 -0.232 3.902 3.960 0.289 0.000 0.220 130 G C 1.566 176.229 174.900 -0.396 0.000 1.114 130 G CA 0.733 45.684 45.100 -0.249 0.000 0.757 130 G HN 0.350 nan 8.290 nan 0.000 0.559 131 A N 0.821 123.198 122.820 -0.740 0.000 2.070 131 A HA -0.012 4.482 4.320 0.289 0.000 0.220 131 A C 2.095 179.554 177.584 -0.208 0.000 1.159 131 A CA 1.631 53.431 52.037 -0.395 0.000 0.656 131 A CB -0.259 18.538 19.000 -0.339 0.000 0.800 131 A HN 0.498 nan 8.150 nan 0.000 0.453 132 E N -0.636 119.431 120.200 -0.221 0.000 2.268 132 E HA -0.123 4.400 4.350 0.289 0.000 0.195 132 E C 1.894 178.369 176.600 -0.209 0.000 0.995 132 E CA 0.964 57.266 56.400 -0.164 0.000 0.836 132 E CB -0.247 29.366 29.700 -0.144 0.000 0.763 132 E HN 0.699 nan 8.360 nan 0.000 0.491 133 M N -0.585 118.819 119.600 -0.327 0.000 2.099 133 M HA -0.115 4.538 4.480 0.289 0.000 0.262 133 M C 1.186 177.028 176.300 -0.764 0.000 1.067 133 M CA 1.768 56.685 55.300 -0.638 0.000 1.124 133 M CB 0.035 32.094 32.600 -0.901 0.000 1.353 133 M HN 0.120 nan 8.290 nan 0.000 0.410 134 F N -1.955 117.970 119.950 -0.042 0.000 2.570 134 F HA 0.257 4.863 4.527 0.131 0.000 0.290 134 F C 1.790 177.642 175.800 0.087 0.000 0.910 134 F CA -0.323 57.684 58.000 0.012 0.000 1.119 134 F CB -0.327 38.623 39.000 -0.083 0.000 0.922 134 F HN -0.115 nan 8.300 nan 0.000 0.703 135 I N 0.482 121.132 120.570 0.133 0.000 2.202 135 I HA -0.290 4.054 4.170 0.289 0.000 0.242 135 I C 2.573 178.806 176.117 0.193 0.000 1.091 135 I CA 1.608 63.014 61.300 0.177 0.000 1.368 135 I CB -0.448 37.595 38.000 0.072 0.000 1.058 135 I HN 0.241 nan 8.210 nan 0.000 0.410 136 Q N 1.069 120.921 119.800 0.086 0.000 2.112 136 Q HA -0.214 4.299 4.340 0.289 0.000 0.206 136 Q C 2.182 178.229 176.000 0.078 0.000 0.987 136 Q CA 2.076 57.913 55.803 0.057 0.000 0.858 136 Q CB -0.347 28.389 28.738 -0.003 0.000 0.905 136 Q HN 0.582 nan 8.270 nan 0.000 0.420 137 G N -0.616 108.242 108.800 0.096 0.000 2.509 137 G HA2 -0.101 4.032 3.960 0.289 0.000 0.218 137 G HA3 -0.101 4.032 3.960 0.289 0.000 0.218 137 G C 1.104 176.068 174.900 0.108 0.000 1.124 137 G CA 0.717 45.872 45.100 0.091 0.000 0.776 137 G HN 0.462 nan 8.290 nan 0.000 0.547 138 A N -0.066 122.854 122.820 0.167 0.000 2.343 138 A HA 0.712 5.206 4.320 0.289 0.000 0.223 138 A C 2.427 180.082 177.584 0.119 0.000 1.214 138 A CA 1.178 53.292 52.037 0.127 0.000 0.900 138 A CB -0.071 19.011 19.000 0.137 0.000 0.942 138 A HN 0.472 nan 8.150 nan 0.000 0.507 139 A N 1.020 123.921 122.820 0.134 0.000 1.892 139 A HA -0.244 4.249 4.320 0.289 0.000 0.218 139 A C 1.683 179.309 177.584 0.070 0.000 1.188 139 A CA 2.229 54.335 52.037 0.115 0.000 0.631 139 A CB -0.590 18.466 19.000 0.094 0.000 0.822 139 A HN 0.404 nan 8.150 nan 0.000 0.447 140 D N -0.987 119.437 120.400 0.039 0.000 2.117 140 D HA -0.125 4.689 4.640 0.289 0.000 0.197 140 D C 1.937 178.248 176.300 0.018 0.000 0.987 140 D CA 1.448 55.456 54.000 0.013 0.000 0.829 140 D CB -0.293 40.506 40.800 -0.001 0.000 0.961 140 D HN 0.714 nan 8.370 nan 0.000 0.460 141 E N -0.045 120.169 120.200 0.024 0.000 2.106 141 E HA -0.106 4.417 4.350 0.289 0.000 0.192 141 E C 2.149 178.768 176.600 0.032 0.000 0.984 141 E CA 0.446 56.856 56.400 0.017 0.000 0.806 141 E CB -0.008 29.693 29.700 0.002 0.000 0.750 141 E HN 0.255 nan 8.360 nan 0.000 0.458 142 I N 0.787 121.390 120.570 0.055 0.000 2.286 142 I HA -0.259 4.085 4.170 0.289 0.000 0.248 142 I C 2.517 178.707 176.117 0.121 0.000 1.115 142 I CA 0.961 62.315 61.300 0.089 0.000 1.392 142 I CB -0.294 37.789 38.000 0.138 0.000 1.065 142 I HN 0.166 nan 8.210 nan 0.000 0.418 143 A N 0.866 123.746 122.820 0.100 0.000 1.902 143 A HA -0.184 4.310 4.320 0.289 0.000 0.217 143 A C 2.395 180.018 177.584 0.064 0.000 1.181 143 A CA 1.333 53.421 52.037 0.084 0.000 0.623 143 A CB -0.521 18.459 19.000 -0.033 0.000 0.818 143 A HN 0.301 nan 8.150 nan 0.000 0.443 144 R N -1.208 119.312 120.500 0.033 0.000 2.096 144 R HA -0.102 4.412 4.340 0.289 0.000 0.235 144 R C 2.307 178.639 176.300 0.053 0.000 1.127 144 R CA 1.520 57.636 56.100 0.026 0.000 0.968 144 R CB -0.437 29.870 30.300 0.011 0.000 0.861 144 R HN 0.713 nan 8.270 nan 0.000 0.440 145 M N 0.238 119.876 119.600 0.063 0.000 2.117 145 M HA -0.100 4.554 4.480 0.289 0.000 0.262 145 M C 2.049 178.406 176.300 0.094 0.000 1.065 145 M CA 2.109 57.446 55.300 0.062 0.000 1.114 145 M CB -0.338 32.294 32.600 0.052 0.000 1.361 145 M HN 0.217 nan 8.290 nan 0.000 0.408 146 G N -0.183 108.714 108.800 0.161 0.000 2.446 146 G HA2 -0.184 3.949 3.960 0.289 0.000 0.217 146 G HA3 -0.184 3.949 3.960 0.289 0.000 0.217 146 G C 1.326 176.354 174.900 0.214 0.000 1.168 146 G CA 1.121 46.353 45.100 0.221 0.000 0.771 146 G HN 0.408 nan 8.290 nan 0.000 0.551 147 V N 1.473 121.507 119.914 0.199 0.000 2.287 147 V HA -0.173 4.121 4.120 0.289 0.000 0.248 147 V C 2.560 178.702 176.094 0.080 0.000 1.053 147 V CA 2.190 64.569 62.300 0.132 0.000 1.027 147 V CB -0.433 31.427 31.823 0.060 0.000 0.646 147 V HN 0.290 nan 8.190 nan 0.000 0.447 148 D N 0.044 120.481 120.400 0.062 0.000 2.178 148 D HA -0.106 4.707 4.640 0.289 0.000 0.201 148 D C 1.950 178.272 176.300 0.037 0.000 0.980 148 D CA 1.168 55.192 54.000 0.040 0.000 0.842 148 D CB -0.119 40.700 40.800 0.031 0.000 0.948 148 D HN 0.366 nan 8.370 nan 0.000 0.472 149 L N -0.595 120.654 121.223 0.044 0.000 2.554 149 L HA 0.131 4.644 4.340 0.289 0.000 0.226 149 L C 1.437 178.321 176.870 0.023 0.000 1.137 149 L CA 0.438 55.296 54.840 0.030 0.000 0.863 149 L CB -0.020 42.056 42.059 0.028 0.000 0.985 149 L HN 0.116 nan 8.230 nan 0.000 0.451 150 G N 0.084 108.906 108.800 0.036 0.000 2.132 150 G HA2 -0.238 3.895 3.960 0.289 0.000 0.234 150 G HA3 -0.238 3.895 3.960 0.289 0.000 0.234 150 G C 0.223 175.127 174.900 0.007 0.000 0.989 150 G CA -0.007 45.108 45.100 0.026 0.000 0.676 150 G HN 0.081 nan 8.290 nan 0.000 0.522 151 V N 0.222 120.138 119.914 0.003 0.000 2.655 151 V HA 0.261 4.555 4.120 0.289 0.000 0.300 151 V C 1.405 177.454 176.094 -0.075 0.000 1.044 151 V CA 1.231 63.456 62.300 -0.125 0.000 1.095 151 V CB 1.428 33.087 31.823 -0.274 0.000 0.952 151 V HN 0.421 nan 8.190 nan 0.000 0.485 152 K N 2.357 122.658 120.400 -0.165 0.000 2.402 152 K HA 0.269 4.762 4.320 0.289 0.000 0.203 152 K C -0.029 176.524 176.600 -0.078 0.000 1.077 152 K CA -0.083 56.191 56.287 -0.022 0.000 1.051 152 K CB 0.475 32.952 32.500 -0.039 0.000 0.907 152 K HN 0.594 nan 8.250 nan 0.000 0.554 153 N N 0.579 119.005 118.700 -0.456 0.000 2.314 153 N HA 0.307 5.221 4.740 0.289 0.000 0.294 153 N C -1.311 173.819 175.510 -0.634 0.000 1.029 153 N CA -0.308 52.395 53.050 -0.577 0.000 0.845 153 N CB 1.476 39.103 38.487 -1.433 0.000 1.321 153 N HN -0.076 nan 8.380 nan 0.000 0.481 154 Y N -0.495 119.799 120.300 -0.010 0.000 2.609 154 Y HA 0.556 5.278 4.550 0.285 0.000 0.342 154 Y C -0.194 175.827 175.900 0.202 0.000 1.058 154 Y CA -1.005 57.158 58.100 0.104 0.000 1.055 154 Y CB 1.882 40.372 38.460 0.050 0.000 1.292 154 Y HN 0.068 nan 8.280 nan 0.000 0.476 155 V N 1.301 121.407 119.914 0.320 0.000 2.531 155 V HA 0.877 5.170 4.120 0.289 0.000 0.301 155 V C -0.149 176.039 176.094 0.157 0.000 1.034 155 V CA -0.583 61.841 62.300 0.206 0.000 0.865 155 V CB 1.405 33.316 31.823 0.145 0.000 0.995 155 V HN 0.929 nan 8.190 nan 0.000 0.424 156 G N 4.133 112.999 108.800 0.110 0.000 2.642 156 G HA2 0.782 4.915 3.960 0.289 0.000 0.293 156 G HA3 0.782 4.915 3.960 0.289 0.000 0.293 156 G C -3.225 171.712 174.900 0.061 0.000 1.341 156 G CA -1.659 43.489 45.100 0.079 0.000 0.916 156 G HN 0.488 nan 8.290 nan 0.000 0.474 157 P HA 0.134 nan 4.420 nan 0.000 0.282 157 P C 0.710 178.034 177.300 0.040 0.000 1.274 157 P CA 0.030 63.157 63.100 0.045 0.000 0.770 157 P CB 1.986 33.709 31.700 0.039 0.000 0.867 158 S N 3.151 118.877 115.700 0.044 0.000 2.423 158 S HA -0.102 4.542 4.470 0.289 0.000 0.231 158 S C 1.663 176.287 174.600 0.040 0.000 1.014 158 S CA 1.916 60.144 58.200 0.047 0.000 0.965 158 S CB -1.009 62.213 63.200 0.035 0.000 0.785 158 S HN 0.613 nan 8.310 nan 0.000 0.495 159 T N -0.477 114.096 114.554 0.031 0.000 3.051 159 T HA 0.124 4.648 4.350 0.289 0.000 0.269 159 T C 0.800 175.507 174.700 0.012 0.000 1.127 159 T CA 0.316 62.428 62.100 0.021 0.000 1.107 159 T CB -0.291 68.589 68.868 0.019 0.000 0.898 159 T HN 0.361 nan 8.240 nan 0.000 0.517 160 R N 1.323 121.829 120.500 0.009 0.000 2.639 160 R HA 0.253 4.766 4.340 0.289 0.000 0.273 160 R C -2.258 174.031 176.300 -0.019 0.000 1.732 160 R CA -1.794 54.301 56.100 -0.008 0.000 1.586 160 R CB 1.285 31.572 30.300 -0.022 0.000 1.263 160 R HN 0.159 nan 8.270 nan 0.000 0.615 161 P HA -0.273 nan 4.420 nan 0.000 0.217 161 P C 1.058 178.253 177.300 -0.175 0.000 1.148 161 P CA 1.430 64.542 63.100 0.020 0.000 0.828 161 P CB 0.381 32.177 31.700 0.161 0.000 0.783 162 E N 0.395 120.518 120.200 -0.127 0.000 2.150 162 E HA -0.170 4.353 4.350 0.289 0.000 0.193 162 E C 1.884 178.360 176.600 -0.206 0.000 0.985 162 E CA 0.937 57.229 56.400 -0.179 0.000 0.814 162 E CB -0.563 29.082 29.700 -0.093 0.000 0.752 162 E HN 0.133 nan 8.360 nan 0.000 0.466 163 R N 0.367 120.781 120.500 -0.144 0.000 2.093 163 R HA 0.041 4.555 4.340 0.289 0.000 0.224 163 R C 2.488 178.697 176.300 -0.151 0.000 1.101 163 R CA 0.620 56.650 56.100 -0.117 0.000 0.979 163 R CB -0.996 29.267 30.300 -0.062 0.000 0.877 163 R HN 0.246 nan 8.270 nan 0.000 0.441 164 L N 0.891 122.010 121.223 -0.172 0.000 2.046 164 L HA -0.079 4.435 4.340 0.289 0.000 0.208 164 L C 2.378 179.043 176.870 -0.341 0.000 1.077 164 L CA 1.769 56.512 54.840 -0.162 0.000 0.747 164 L CB -0.768 41.260 42.059 -0.051 0.000 0.896 164 L HN 0.083 nan 8.230 nan 0.000 0.432 165 S N -0.903 114.354 115.700 -0.738 0.000 2.368 165 S HA -0.242 4.401 4.470 0.289 0.000 0.225 165 S C 2.274 176.637 174.600 -0.394 0.000 1.030 165 S CA 1.323 58.941 58.200 -0.971 0.000 0.999 165 S CB -0.337 62.090 63.200 -1.288 0.000 0.844 165 S HN 0.480 nan 8.310 nan 0.000 0.459 166 R N 0.946 121.275 120.500 -0.285 0.000 2.081 166 R HA 0.021 4.534 4.340 0.289 0.000 0.235 166 R C 2.157 178.373 176.300 -0.140 0.000 1.131 166 R CA 1.595 57.594 56.100 -0.168 0.000 0.960 166 R CB -1.219 29.006 30.300 -0.125 0.000 0.856 166 R HN 0.485 nan 8.270 nan 0.000 0.436 167 L N 0.581 121.719 121.223 -0.141 0.000 2.046 167 L HA -0.078 4.436 4.340 0.289 0.000 0.208 167 L C 2.254 179.031 176.870 -0.156 0.000 1.077 167 L CA 2.070 56.831 54.840 -0.131 0.000 0.747 167 L CB -0.765 41.239 42.059 -0.092 0.000 0.896 167 L HN 0.157 nan 8.230 nan 0.000 0.432 168 R N 0.316 120.743 120.500 -0.122 0.000 2.081 168 R HA -0.161 4.352 4.340 0.289 0.000 0.235 168 R C 2.085 178.339 176.300 -0.076 0.000 1.131 168 R CA 2.003 58.059 56.100 -0.074 0.000 0.960 168 R CB -0.592 29.720 30.300 0.020 0.000 0.856 168 R HN 0.611 nan 8.270 nan 0.000 0.436 169 E N -0.150 120.000 120.200 -0.083 0.000 2.077 169 E HA -0.178 4.346 4.350 0.289 0.000 0.193 169 E C 2.058 178.613 176.600 -0.075 0.000 0.989 169 E CA 1.712 58.074 56.400 -0.063 0.000 0.800 169 E CB -0.222 29.439 29.700 -0.065 0.000 0.746 169 E HN 0.395 nan 8.360 nan 0.000 0.452 170 I N 1.430 121.938 120.570 -0.104 0.000 2.202 170 I HA -0.230 4.113 4.170 0.289 0.000 0.242 170 I C 2.648 178.680 176.117 -0.142 0.000 1.091 170 I CA 1.053 62.287 61.300 -0.110 0.000 1.368 170 I CB -0.380 37.548 38.000 -0.119 0.000 1.058 170 I HN 0.185 nan 8.210 nan 0.000 0.410 171 I N -1.063 119.370 120.570 -0.229 0.000 3.059 171 I HA 0.316 4.660 4.170 0.289 0.000 0.270 171 I C 1.077 177.123 176.117 -0.119 0.000 1.238 171 I CA 0.461 61.593 61.300 -0.280 0.000 1.478 171 I CB -0.743 36.880 38.000 -0.630 0.000 1.097 171 I HN 0.253 nan 8.210 nan 0.000 0.455 172 G N 1.567 110.320 108.800 -0.078 0.000 2.746 172 G HA2 -0.196 3.938 3.960 0.289 0.000 0.685 172 G HA3 -0.196 3.938 3.960 0.289 0.000 0.685 172 G C 0.027 174.928 174.900 0.001 0.000 1.350 172 G CA -0.041 45.044 45.100 -0.025 0.000 0.837 172 G HN 0.260 nan 8.290 nan 0.000 0.564 173 Q N -0.149 119.663 119.800 0.020 0.000 2.230 173 Q HA -0.025 4.489 4.340 0.289 0.000 0.202 173 Q C 2.075 178.109 176.000 0.057 0.000 0.963 173 Q CA 2.069 57.895 55.803 0.038 0.000 0.866 173 Q CB -0.139 28.620 28.738 0.035 0.000 0.931 173 Q HN 0.719 nan 8.270 nan 0.000 0.452 174 D N 0.463 120.896 120.400 0.054 0.000 2.183 174 D HA -0.030 4.784 4.640 0.289 0.000 0.203 174 D C 0.316 176.680 176.300 0.107 0.000 0.969 174 D CA 0.431 54.473 54.000 0.070 0.000 0.842 174 D CB 0.114 40.944 40.800 0.051 0.000 0.957 174 D HN -0.028 nan 8.370 nan 0.000 0.484 175 S N -0.088 115.680 115.700 0.113 0.000 2.584 175 S HA 0.161 4.804 4.470 0.289 0.000 0.270 175 S C -0.195 174.550 174.600 0.241 0.000 1.346 175 S CA -0.502 57.809 58.200 0.185 0.000 1.018 175 S CB 0.474 63.789 63.200 0.191 0.000 0.899 175 S HN 0.087 nan 8.310 nan 0.000 0.542 176 F N 2.240 122.246 119.950 0.093 0.000 2.420 176 F HA 0.633 5.334 4.527 0.290 0.000 0.342 176 F C -0.662 175.238 175.800 0.167 0.000 1.113 176 F CA -1.121 56.932 58.000 0.088 0.000 1.059 176 F CB 0.911 39.921 39.000 0.017 0.000 1.128 176 F HN 0.328 nan 8.300 nan 0.000 0.475 177 L N 8.441 129.471 121.223 -0.322 0.000 2.409 177 L HA 0.628 5.141 4.340 0.289 0.000 0.272 177 L C -1.172 175.543 176.870 -0.260 0.000 0.980 177 L CA -0.664 54.102 54.840 -0.124 0.000 0.826 177 L CB 1.433 43.477 42.059 -0.026 0.000 1.268 177 L HN 0.565 nan 8.230 nan 0.000 0.407 178 I N 0.925 121.471 120.570 -0.039 0.000 2.693 178 I HA 0.846 5.189 4.170 0.289 0.000 0.303 178 I C -0.660 175.466 176.117 0.014 0.000 1.025 178 I CA -0.575 60.697 61.300 -0.046 0.000 1.086 178 I CB 2.187 40.193 38.000 0.009 0.000 1.268 178 I HN 0.627 nan 8.210 nan 0.000 0.440 179 S N 5.477 121.177 115.700 0.000 0.000 2.677 179 S HA 0.656 5.299 4.470 0.289 0.000 0.283 179 S C -2.855 171.754 174.600 0.015 0.000 1.159 179 S CA -1.054 57.159 58.200 0.022 0.000 1.001 179 S CB 1.868 65.088 63.200 0.033 0.000 1.032 179 S HN 0.667 nan 8.310 nan 0.000 0.487 180 P HA 0.601 nan 4.420 nan 0.000 0.286 180 P C 0.490 177.806 177.300 0.026 0.000 1.292 180 P CA 0.069 63.179 63.100 0.017 0.000 0.842 180 P CB 1.221 32.931 31.700 0.015 0.000 1.207 181 G N -1.410 107.403 108.800 0.021 0.000 2.163 181 G HA2 -0.145 3.989 3.960 0.289 0.000 0.213 181 G HA3 -0.145 3.989 3.960 0.289 0.000 0.213 181 G C -0.280 174.627 174.900 0.010 0.000 0.991 181 G CA -0.210 44.904 45.100 0.023 0.000 0.653 181 G HN 0.477 nan 8.290 nan 0.000 0.518 182 V N 0.790 120.705 119.914 0.002 0.000 2.461 182 V HA 0.661 4.955 4.120 0.289 0.000 0.275 182 V C 1.558 177.639 176.094 -0.023 0.000 1.047 182 V CA 1.245 63.540 62.300 -0.008 0.000 0.955 182 V CB 0.532 32.349 31.823 -0.010 0.000 0.988 182 V HN 1.965 nan 8.190 nan 0.000 0.471 183 G N 4.915 113.700 108.800 -0.025 0.000 3.226 183 G HA2 -0.207 3.927 3.960 0.289 0.000 0.270 183 G HA3 -0.207 3.927 3.960 0.289 0.000 0.270 183 G C 1.159 176.036 174.900 -0.038 0.000 1.592 183 G CA 0.355 45.432 45.100 -0.039 0.000 1.055 183 G HN 1.328 nan 8.290 nan 0.000 0.582 184 A N -0.114 122.674 122.820 -0.054 0.000 1.892 184 A HA -0.087 4.407 4.320 0.289 0.000 0.218 184 A C 2.233 179.802 177.584 -0.024 0.000 1.188 184 A CA 2.689 54.696 52.037 -0.050 0.000 0.631 184 A CB -0.640 18.316 19.000 -0.073 0.000 0.822 184 A HN 0.794 nan 8.150 nan 0.000 0.447 185 Q N -2.141 117.651 119.800 -0.013 0.000 2.472 185 Q HA 0.250 4.763 4.340 0.289 0.000 0.208 185 Q C 1.241 177.244 176.000 0.005 0.000 0.958 185 Q CA 0.477 56.283 55.803 0.005 0.000 0.932 185 Q CB 0.132 28.882 28.738 0.021 0.000 1.007 185 Q HN 0.935 nan 8.270 nan 0.000 0.508 186 G N -0.019 108.779 108.800 -0.003 0.000 2.218 186 G HA2 -0.200 3.934 3.960 0.289 0.000 0.216 186 G HA3 -0.200 3.934 3.960 0.289 0.000 0.216 186 G C 0.380 175.281 174.900 0.001 0.000 0.994 186 G CA -0.480 44.619 45.100 -0.002 0.000 0.637 186 G HN 0.510 nan 8.290 nan 0.000 0.505 187 G N 0.070 108.873 108.800 0.004 0.000 2.491 187 G HA2 0.451 4.584 3.960 0.289 0.000 0.242 187 G HA3 0.451 4.584 3.960 0.289 0.000 0.242 187 G C -0.493 174.408 174.900 0.003 0.000 1.266 187 G CA 0.640 45.746 45.100 0.010 0.000 0.844 187 G HN 0.416 nan 8.290 nan 0.000 0.571 188 D N 1.591 121.995 120.400 0.007 0.000 2.232 188 D HA 0.394 5.208 4.640 0.289 0.000 0.242 188 D C -1.330 174.966 176.300 -0.006 0.000 1.093 188 D CA -1.727 52.272 54.000 -0.003 0.000 0.845 188 D CB 2.123 42.923 40.800 -0.001 0.000 1.124 188 D HN 0.023 nan 8.370 nan 0.000 0.467 189 P HA -0.093 nan 4.420 nan 0.000 0.213 189 P C 1.321 178.603 177.300 -0.028 0.000 1.170 189 P CA 1.403 64.490 63.100 -0.022 0.000 0.902 189 P CB 0.080 31.763 31.700 -0.029 0.000 0.789 190 G N -0.174 108.605 108.800 -0.034 0.000 2.421 190 G HA2 -0.245 3.888 3.960 0.289 0.000 0.216 190 G HA3 -0.245 3.888 3.960 0.289 0.000 0.216 190 G C 1.538 176.396 174.900 -0.070 0.000 1.171 190 G CA 0.667 45.737 45.100 -0.050 0.000 0.775 190 G HN 0.202 nan 8.290 nan 0.000 0.543 191 E N 0.417 120.588 120.200 -0.048 0.000 2.110 191 E HA -0.089 4.435 4.350 0.289 0.000 0.193 191 E C 2.794 179.364 176.600 -0.049 0.000 0.988 191 E CA 1.346 57.715 56.400 -0.051 0.000 0.804 191 E CB -0.684 29.023 29.700 0.012 0.000 0.745 191 E HN 0.349 nan 8.360 nan 0.000 0.458 192 T N 1.739 116.294 114.554 0.002 0.000 2.788 192 T HA -0.067 4.457 4.350 0.289 0.000 0.268 192 T C 1.928 176.622 174.700 -0.011 0.000 1.044 192 T CA 0.641 62.771 62.100 0.049 0.000 1.139 192 T CB -0.127 68.764 68.868 0.038 0.000 0.867 192 T HN 0.114 nan 8.240 nan 0.000 0.454 193 L N 0.532 121.712 121.223 -0.071 0.000 2.622 193 L HA 0.091 4.605 4.340 0.289 0.000 0.233 193 L C 2.517 179.271 176.870 -0.193 0.000 1.156 193 L CA 0.501 55.284 54.840 -0.095 0.000 0.866 193 L CB -0.355 41.662 42.059 -0.070 0.000 0.980 193 L HN 0.169 nan 8.230 nan 0.000 0.448 194 R N -0.772 119.499 120.500 -0.381 0.000 2.148 194 R HA -0.059 4.455 4.340 0.289 0.000 0.223 194 R C 1.402 177.244 176.300 -0.763 0.000 1.088 194 R CA 1.257 56.951 56.100 -0.676 0.000 0.985 194 R CB 0.052 29.678 30.300 -1.124 0.000 0.880 194 R HN 0.275 nan 8.270 nan 0.000 0.451 195 F N -0.945 118.990 119.950 -0.025 0.000 2.619 195 F HA 0.376 5.079 4.527 0.294 0.000 0.281 195 F C 0.907 176.678 175.800 -0.048 0.000 1.065 195 F CA -0.646 57.334 58.000 -0.032 0.000 1.304 195 F CB -0.219 38.763 39.000 -0.029 0.000 1.059 195 F HN -0.179 nan 8.300 nan 0.000 0.648 196 A N 0.566 123.442 122.820 0.093 0.000 2.293 196 A HA 0.307 4.801 4.320 0.289 0.000 0.302 196 A C 0.813 178.350 177.584 -0.079 0.000 1.119 196 A CA -0.335 51.699 52.037 -0.006 0.000 0.823 196 A CB 0.243 19.241 19.000 -0.004 0.000 1.097 196 A HN 0.227 nan 8.150 nan 0.000 0.491 197 D N 0.354 120.637 120.400 -0.195 0.000 2.194 197 D HA 0.193 5.006 4.640 0.289 0.000 0.204 197 D C 0.667 176.894 176.300 -0.121 0.000 0.964 197 D CA 1.833 55.717 54.000 -0.194 0.000 0.846 197 D CB 0.267 40.796 40.800 -0.452 0.000 0.962 197 D HN 0.670 nan 8.370 nan 0.000 0.490 198 A N 0.520 123.243 122.820 -0.162 0.000 2.549 198 A HA 0.584 5.078 4.320 0.289 0.000 0.297 198 A C -0.721 176.840 177.584 -0.039 0.000 1.061 198 A CA -0.794 51.216 52.037 -0.045 0.000 0.690 198 A CB 1.268 20.290 19.000 0.035 0.000 1.287 198 A HN 0.107 nan 8.150 nan 0.000 0.402 199 I N -0.648 119.915 120.570 -0.012 0.000 2.498 199 I HA 0.715 5.058 4.170 0.289 0.000 0.301 199 I C -0.738 175.376 176.117 -0.004 0.000 0.984 199 I CA -0.767 60.528 61.300 -0.009 0.000 1.204 199 I CB 1.410 39.406 38.000 -0.008 0.000 1.362 199 I HN 0.463 nan 8.210 nan 0.000 0.471 200 I N 5.404 125.970 120.570 -0.007 0.000 2.336 200 I HA 0.445 4.788 4.170 0.289 0.000 0.292 200 I C -0.668 175.447 176.117 -0.002 0.000 0.991 200 I CA -0.783 60.512 61.300 -0.007 0.000 1.227 200 I CB 1.857 39.848 38.000 -0.016 0.000 1.366 200 I HN 0.354 nan 8.210 nan 0.000 0.466 201 V N 5.659 125.575 119.914 0.003 0.000 2.577 201 V HA 0.545 4.838 4.120 0.289 0.000 0.303 201 V C 0.469 176.573 176.094 0.017 0.000 1.042 201 V CA -0.312 61.984 62.300 -0.007 0.000 0.872 201 V CB 1.388 33.198 31.823 -0.021 0.000 0.998 201 V HN 0.962 nan 8.190 nan 0.000 0.423 202 G N 3.173 111.969 108.800 -0.008 0.000 2.601 202 G HA2 0.129 4.263 3.960 0.289 0.000 0.214 202 G HA3 0.129 4.263 3.960 0.289 0.000 0.214 202 G C 1.069 175.713 174.900 -0.428 0.000 2.067 202 G CA -0.141 44.980 45.100 0.035 0.000 0.774 202 G HN 0.543 nan 8.290 nan 0.000 0.729 203 R N 0.562 120.626 120.500 -0.728 0.000 2.133 203 R HA -0.087 4.427 4.340 0.289 0.000 0.247 203 R C 2.819 178.820 176.300 -0.499 0.000 1.151 203 R CA 1.651 57.176 56.100 -0.959 0.000 0.971 203 R CB -0.435 29.564 30.300 -0.501 0.000 0.866 203 R HN 0.297 nan 8.270 nan 0.000 0.447 204 S N 0.238 115.771 115.700 -0.278 0.000 2.440 204 S HA -0.100 4.544 4.470 0.289 0.000 0.238 204 S C 1.744 176.258 174.600 -0.143 0.000 1.010 204 S CA 1.013 59.113 58.200 -0.166 0.000 0.972 204 S CB -0.068 63.066 63.200 -0.110 0.000 0.774 204 S HN 0.262 nan 8.310 nan 0.000 0.501 205 I N -0.379 120.098 120.570 -0.155 0.000 2.900 205 I HA 0.001 4.345 4.170 0.289 0.000 0.251 205 I C 2.058 178.168 176.117 -0.011 0.000 1.102 205 I CA 0.438 61.700 61.300 -0.064 0.000 1.457 205 I CB -0.388 37.608 38.000 -0.007 0.000 1.285 205 I HN 0.351 nan 8.210 nan 0.000 0.459 206 Y N 1.044 121.345 120.300 0.002 0.000 2.574 206 Y HA 0.098 4.821 4.550 0.288 0.000 0.294 206 Y C 1.625 177.531 175.900 0.012 0.000 1.142 206 Y CA 0.854 58.961 58.100 0.011 0.000 1.314 206 Y CB -0.805 37.667 38.460 0.020 0.000 0.991 206 Y HN 0.077 nan 8.280 nan 0.000 0.555 207 L N 0.402 121.580 121.223 -0.075 0.000 2.693 207 L HA 0.482 4.995 4.340 0.289 0.000 0.235 207 L C 1.215 178.075 176.870 -0.017 0.000 1.127 207 L CA -0.184 54.650 54.840 -0.010 0.000 0.914 207 L CB -0.193 41.799 42.059 -0.112 0.000 1.193 207 L HN 0.260 nan 8.230 nan 0.000 0.502 208 A N 0.080 122.883 122.820 -0.028 0.000 2.445 208 A HA 0.037 4.531 4.320 0.289 0.000 0.242 208 A C 0.871 178.458 177.584 0.006 0.000 1.075 208 A CA -0.237 51.788 52.037 -0.021 0.000 0.777 208 A CB 0.270 19.252 19.000 -0.030 0.000 1.013 208 A HN 0.193 nan 8.150 nan 0.000 0.493 209 D N 0.601 121.002 120.400 0.002 0.000 2.123 209 D HA -0.102 4.712 4.640 0.289 0.000 0.196 209 D C -0.159 176.151 176.300 0.016 0.000 0.992 209 D CA 1.470 55.476 54.000 0.010 0.000 0.833 209 D CB 0.023 40.826 40.800 0.005 0.000 0.954 209 D HN 0.546 nan 8.370 nan 0.000 0.455 210 N N 0.230 118.937 118.700 0.011 0.000 2.682 210 N HA 0.161 5.075 4.740 0.289 0.000 0.252 210 N C -2.076 173.443 175.510 0.015 0.000 1.081 210 N CA -1.140 51.920 53.050 0.018 0.000 0.844 210 N CB 2.310 40.806 38.487 0.015 0.000 1.167 210 N HN -0.139 nan 8.380 nan 0.000 0.523 211 P HA -0.175 nan 4.420 nan 0.000 0.216 211 P C 1.268 178.584 177.300 0.025 0.000 1.154 211 P CA 1.363 64.481 63.100 0.029 0.000 0.865 211 P CB 0.496 32.230 31.700 0.057 0.000 0.789 212 A N -0.194 122.664 122.820 0.064 0.000 1.902 212 A HA -0.137 4.357 4.320 0.289 0.000 0.217 212 A C 2.326 179.914 177.584 0.007 0.000 1.181 212 A CA 2.188 54.303 52.037 0.130 0.000 0.623 212 A CB -1.599 17.515 19.000 0.189 0.000 0.818 212 A HN 0.210 nan 8.150 nan 0.000 0.443 213 A N -0.345 122.473 122.820 -0.004 0.000 1.930 213 A HA 0.231 4.725 4.320 0.289 0.000 0.217 213 A C 2.464 179.989 177.584 -0.099 0.000 1.175 213 A CA 1.862 53.872 52.037 -0.044 0.000 0.627 213 A CB -0.880 18.110 19.000 -0.016 0.000 0.815 213 A HN 0.985 nan 8.150 nan 0.000 0.443 214 A N 0.047 122.816 122.820 -0.084 0.000 1.877 214 A HA 0.169 4.663 4.320 0.289 0.000 0.216 214 A C 2.525 180.018 177.584 -0.152 0.000 1.186 214 A CA 2.081 54.061 52.037 -0.095 0.000 0.620 214 A CB -1.083 17.876 19.000 -0.067 0.000 0.822 214 A HN 1.016 nan 8.150 nan 0.000 0.443 215 A N -0.119 122.580 122.820 -0.202 0.000 1.877 215 A HA 0.144 4.637 4.320 0.289 0.000 0.216 215 A C 2.521 179.799 177.584 -0.510 0.000 1.186 215 A CA 2.220 54.072 52.037 -0.309 0.000 0.620 215 A CB -1.100 17.721 19.000 -0.299 0.000 0.822 215 A HN 1.114 nan 8.150 nan 0.000 0.443 216 A N -0.550 121.845 122.820 -0.708 0.000 1.933 216 A HA 0.101 4.595 4.320 0.289 0.000 0.218 216 A C 2.379 179.802 177.584 -0.268 0.000 1.175 216 A CA 1.980 53.649 52.037 -0.613 0.000 0.628 216 A CB -1.322 17.439 19.000 -0.398 0.000 0.814 216 A HN 0.727 nan 8.150 nan 0.000 0.444 217 G N -0.028 108.655 108.800 -0.195 0.000 2.402 217 G HA2 -0.158 3.976 3.960 0.289 0.000 0.216 217 G HA3 -0.158 3.976 3.960 0.289 0.000 0.216 217 G C 1.528 176.365 174.900 -0.104 0.000 1.162 217 G CA 1.059 46.089 45.100 -0.116 0.000 0.777 217 G HN 0.473 nan 8.290 nan 0.000 0.539 218 I N 0.571 121.070 120.570 -0.119 0.000 2.179 218 I HA -0.150 4.194 4.170 0.289 0.000 0.242 218 I C 2.658 178.726 176.117 -0.081 0.000 1.088 218 I CA 0.881 62.127 61.300 -0.090 0.000 1.357 218 I CB -0.193 37.754 38.000 -0.088 0.000 1.051 218 I HN 0.143 nan 8.210 nan 0.000 0.409 219 I N 0.541 121.047 120.570 -0.107 0.000 2.286 219 I HA -0.283 4.060 4.170 0.289 0.000 0.248 219 I C 2.589 178.678 176.117 -0.047 0.000 1.115 219 I CA 1.323 62.581 61.300 -0.070 0.000 1.392 219 I CB -0.330 37.623 38.000 -0.079 0.000 1.065 219 I HN 0.246 nan 8.210 nan 0.000 0.418 220 E N 1.340 121.505 120.200 -0.059 0.000 2.110 220 E HA -0.220 4.303 4.350 0.289 0.000 0.193 220 E C 2.164 178.745 176.600 -0.031 0.000 0.988 220 E CA 1.839 58.217 56.400 -0.036 0.000 0.804 220 E CB -0.195 29.481 29.700 -0.040 0.000 0.745 220 E HN 0.484 nan 8.360 nan 0.000 0.458 221 S N 0.055 115.732 115.700 -0.039 0.000 2.481 221 S HA -0.108 4.536 4.470 0.289 0.000 0.231 221 S C 1.708 176.290 174.600 -0.030 0.000 0.996 221 S CA 0.846 59.026 58.200 -0.033 0.000 0.942 221 S CB -0.660 62.518 63.200 -0.037 0.000 0.768 221 S HN 0.540 nan 8.310 nan 0.000 0.520 222 I N -2.784 117.768 120.570 -0.029 0.000 3.947 222 I HA 0.463 4.807 4.170 0.289 0.000 0.327 222 I C 1.479 177.586 176.117 -0.018 0.000 1.519 222 I CA -0.626 60.658 61.300 -0.026 0.000 1.122 222 I CB 0.136 38.120 38.000 -0.027 0.000 1.146 222 I HN 0.008 nan 8.210 nan 0.000 0.442 223 K N 2.743 123.135 120.400 -0.014 0.000 2.089 223 K HA -0.255 4.239 4.320 0.289 0.000 0.210 223 K C 1.517 178.115 176.600 -0.005 0.000 1.048 223 K CA 2.653 58.937 56.287 -0.005 0.000 0.926 223 K CB -0.113 32.385 32.500 -0.004 0.000 0.714 223 K HN 0.675 nan 8.250 nan 0.000 0.448 224 D N -0.036 120.358 120.400 -0.011 0.000 2.371 224 D HA -0.084 4.730 4.640 0.289 0.000 0.221 224 D C 0.551 176.842 176.300 -0.014 0.000 0.986 224 D CA 0.337 54.331 54.000 -0.011 0.000 0.899 224 D CB -0.016 40.775 40.800 -0.015 0.000 0.902 224 D HN 0.050 nan 8.370 nan 0.000 0.530 225 L N 0.000 121.213 121.223 -0.016 0.000 2.949 225 L HA 0.000 4.514 4.340 0.289 0.000 0.249 225 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 225 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502