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 3g1d_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ADFKVADIPE 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 0.000 176.104 176.300 -0.327 0.000 1.140 9 M CA 0.000 55.038 55.300 -0.436 0.000 0.988 9 M CB 0.000 32.275 32.600 -0.541 0.000 1.302 10 D N 4.330 124.658 120.400 -0.119 0.000 2.456 10 D HA 0.409 5.208 4.640 0.265 0.000 0.219 10 D C -1.078 175.245 176.300 0.039 0.000 1.126 10 D CA 0.037 54.027 54.000 -0.017 0.000 0.890 10 D CB 0.998 41.794 40.800 -0.008 0.000 1.025 10 D HN 0.367 nan 8.370 nan 0.000 0.511 11 V N 5.666 125.649 119.914 0.114 0.000 2.408 11 V HA 0.126 4.404 4.120 0.265 0.000 0.267 11 V C 0.995 177.152 176.094 0.105 0.000 1.047 11 V CA -0.542 61.839 62.300 0.135 0.000 0.937 11 V CB 0.911 32.872 31.823 0.229 0.000 0.999 11 V HN 0.572 nan 8.190 nan 0.000 0.472 12 M N 5.353 125.001 119.600 0.079 0.000 2.260 12 M HA 0.091 4.730 4.480 0.265 0.000 0.348 12 M C 1.039 177.385 176.300 0.078 0.000 1.342 12 M CA 0.955 56.298 55.300 0.071 0.000 1.040 12 M CB -0.692 31.945 32.600 0.062 0.000 1.810 12 M HN 0.880 nan 8.290 nan 0.000 0.453 13 N N 2.865 121.608 118.700 0.072 0.000 2.713 13 N HA -0.250 4.648 4.740 0.265 0.000 0.251 13 N C -0.691 174.853 175.510 0.056 0.000 1.117 13 N CA 0.891 53.981 53.050 0.066 0.000 0.770 13 N CB -0.921 37.615 38.487 0.082 0.000 1.137 13 N HN 0.822 nan 8.380 nan 0.000 0.566 14 R N -2.202 118.341 120.500 0.071 0.000 3.741 14 R HA -0.206 4.293 4.340 0.265 0.000 0.292 14 R C -0.863 175.468 176.300 0.052 0.000 1.176 14 R CA 0.934 57.077 56.100 0.072 0.000 0.794 14 R CB -1.440 28.888 30.300 0.048 0.000 1.213 14 R HN 0.348 nan 8.270 nan 0.000 0.494 15 L N 0.779 122.036 121.223 0.056 0.000 2.372 15 L HA 0.529 5.027 4.340 0.265 0.000 0.274 15 L C -0.500 176.397 176.870 0.046 0.000 0.988 15 L CA -0.579 54.285 54.840 0.039 0.000 0.833 15 L CB 1.525 43.602 42.059 0.030 0.000 1.236 15 L HN 0.084 nan 8.230 nan 0.000 0.410 16 I N 5.577 126.167 120.570 0.033 0.000 2.339 16 I HA 0.288 4.616 4.170 0.265 0.000 0.290 16 I C -0.635 175.493 176.117 0.018 0.000 0.994 16 I CA -0.845 60.469 61.300 0.023 0.000 1.191 16 I CB 1.749 39.752 38.000 0.006 0.000 1.343 16 I HN 0.491 nan 8.210 nan 0.000 0.458 17 L N 7.382 128.619 121.223 0.024 0.000 2.313 17 L HA 0.474 4.972 4.340 0.265 0.000 0.282 17 L C 0.361 177.254 176.870 0.039 0.000 1.092 17 L CA 0.144 55.010 54.840 0.043 0.000 0.831 17 L CB 0.848 42.936 42.059 0.048 0.000 1.159 17 L HN 0.686 nan 8.230 nan 0.000 0.442 18 A N 6.322 129.187 122.820 0.076 0.000 2.527 18 A HA 0.418 4.897 4.320 0.265 0.000 0.313 18 A C 0.052 177.710 177.584 0.123 0.000 1.410 18 A CA -0.500 51.583 52.037 0.076 0.000 1.060 18 A CB -0.383 18.678 19.000 0.102 0.000 1.137 18 A HN 0.756 nan 8.150 nan 0.000 0.542 19 M N 3.088 122.686 119.600 -0.003 0.000 2.725 19 M HA 0.236 4.875 4.480 0.265 0.000 0.322 19 M C -0.665 175.510 176.300 -0.207 0.000 1.393 19 M CA -0.752 54.489 55.300 -0.097 0.000 1.452 19 M CB -0.442 32.133 32.600 -0.042 0.000 1.242 19 M HN 0.494 nan 8.290 nan 0.000 0.487 20 D N 3.588 123.758 120.400 -0.383 0.000 2.424 20 D HA 0.172 4.971 4.640 0.265 0.000 0.220 20 D C 0.109 176.164 176.300 -0.408 0.000 1.150 20 D CA 0.147 53.974 54.000 -0.288 0.000 0.831 20 D CB 0.171 40.943 40.800 -0.046 0.000 0.981 20 D HN 0.479 nan 8.370 nan 0.000 0.500 21 L N 0.262 121.150 121.223 -0.560 0.000 2.467 21 L HA 0.200 4.698 4.340 0.265 0.000 0.270 21 L C 1.460 178.247 176.870 -0.139 0.000 1.205 21 L CA 0.113 54.747 54.840 -0.342 0.000 0.828 21 L CB 0.743 42.640 42.059 -0.270 0.000 1.101 21 L HN -0.205 nan 8.230 nan 0.000 0.479 22 M N 1.685 121.245 119.600 -0.066 0.000 2.484 22 M HA 0.169 4.808 4.480 0.265 0.000 0.307 22 M C -0.311 175.989 176.300 0.001 0.000 1.149 22 M CA -0.004 55.282 55.300 -0.023 0.000 0.972 22 M CB 0.112 32.705 32.600 -0.011 0.000 1.400 22 M HN 0.485 nan 8.290 nan 0.000 0.508 23 N N 0.432 119.136 118.700 0.006 0.000 2.354 23 N HA 0.263 5.161 4.740 0.265 0.000 0.287 23 N C 0.593 176.130 175.510 0.044 0.000 1.016 23 N CA -0.428 52.636 53.050 0.023 0.000 0.871 23 N CB 1.404 39.903 38.487 0.020 0.000 1.299 23 N HN 0.071 nan 8.380 nan 0.000 0.482 24 R N 2.606 123.140 120.500 0.056 0.000 2.091 24 R HA -0.145 4.354 4.340 0.265 0.000 0.238 24 R C 0.240 176.582 176.300 0.071 0.000 1.136 24 R CA 1.835 57.987 56.100 0.085 0.000 0.959 24 R CB -0.069 30.276 30.300 0.075 0.000 0.856 24 R HN 0.679 nan 8.270 nan 0.000 0.437 25 D N 0.623 121.051 120.400 0.045 0.000 2.097 25 D HA -0.156 4.643 4.640 0.265 0.000 0.195 25 D C 1.440 177.764 176.300 0.039 0.000 0.989 25 D CA 1.295 55.316 54.000 0.035 0.000 0.827 25 D CB -0.319 40.497 40.800 0.026 0.000 0.966 25 D HN 0.330 nan 8.370 nan 0.000 0.456 26 D N 0.771 121.194 120.400 0.039 0.000 2.117 26 D HA -0.077 4.722 4.640 0.265 0.000 0.198 26 D C 2.071 178.398 176.300 0.046 0.000 0.982 26 D CA 1.022 55.044 54.000 0.038 0.000 0.828 26 D CB -0.154 40.663 40.800 0.028 0.000 0.967 26 D HN 0.098 nan 8.370 nan 0.000 0.464 27 A N 1.056 123.914 122.820 0.064 0.000 1.902 27 A HA -0.131 4.348 4.320 0.265 0.000 0.217 27 A C 2.431 180.094 177.584 0.130 0.000 1.181 27 A CA 0.973 53.084 52.037 0.122 0.000 0.623 27 A CB -0.782 18.347 19.000 0.215 0.000 0.818 27 A HN 0.178 nan 8.150 nan 0.000 0.443 28 L N -1.386 119.884 121.223 0.078 0.000 2.056 28 L HA -0.129 4.370 4.340 0.265 0.000 0.207 28 L C 2.807 179.726 176.870 0.082 0.000 1.078 28 L CA 1.571 56.424 54.840 0.020 0.000 0.749 28 L CB -0.487 41.565 42.059 -0.012 0.000 0.901 28 L HN 0.458 nan 8.230 nan 0.000 0.433 29 R N 0.162 120.696 120.500 0.055 0.000 2.070 29 R HA -0.146 4.353 4.340 0.265 0.000 0.233 29 R C 2.254 178.575 176.300 0.036 0.000 1.137 29 R CA 1.692 57.823 56.100 0.051 0.000 0.945 29 R CB -0.241 30.083 30.300 0.041 0.000 0.845 29 R HN 0.110 nan 8.270 nan 0.000 0.430 30 V N 0.580 120.513 119.914 0.033 0.000 2.343 30 V HA -0.243 4.036 4.120 0.265 0.000 0.247 30 V C 2.235 178.318 176.094 -0.020 0.000 1.051 30 V CA 2.354 64.675 62.300 0.034 0.000 1.036 30 V CB -0.618 31.246 31.823 0.069 0.000 0.654 30 V HN 0.504 nan 8.190 nan 0.000 0.451 31 T N 0.256 114.755 114.554 -0.092 0.000 2.833 31 T HA -0.111 4.397 4.350 0.265 0.000 0.269 31 T C 1.850 176.266 174.700 -0.474 0.000 1.054 31 T CA 1.452 63.367 62.100 -0.309 0.000 1.135 31 T CB -0.525 68.039 68.868 -0.507 0.000 0.869 31 T HN 0.633 nan 8.240 nan 0.000 0.466 32 G N 1.134 109.788 108.800 -0.244 0.000 2.421 32 G HA2 -0.117 4.002 3.960 0.265 0.000 0.217 32 G HA3 -0.117 4.002 3.960 0.265 0.000 0.217 32 G C 1.395 176.290 174.900 -0.009 0.000 1.143 32 G CA 0.274 45.370 45.100 -0.007 0.000 0.784 32 G HN 0.498 nan 8.290 nan 0.000 0.541 33 E N -0.146 120.054 120.200 -0.000 0.000 2.268 33 E HA -0.048 4.461 4.350 0.265 0.000 0.195 33 E C 2.153 178.787 176.600 0.056 0.000 0.995 33 E CA 1.100 57.519 56.400 0.032 0.000 0.836 33 E CB 0.087 29.816 29.700 0.047 0.000 0.763 33 E HN 0.508 nan 8.360 nan 0.000 0.491 34 V N -1.212 118.724 119.914 0.037 0.000 3.276 34 V HA 0.169 4.448 4.120 0.265 0.000 0.319 34 V C 1.716 177.832 176.094 0.036 0.000 1.427 34 V CA -0.184 62.201 62.300 0.141 0.000 1.102 34 V CB -0.007 31.908 31.823 0.154 0.000 1.020 34 V HN 0.113 nan 8.190 nan 0.000 0.456 35 R N 2.526 122.979 120.500 -0.078 0.000 2.159 35 R HA -0.187 4.312 4.340 0.265 0.000 0.237 35 R C 1.779 178.022 176.300 -0.096 0.000 1.131 35 R CA 2.032 58.072 56.100 -0.099 0.000 0.982 35 R CB -0.619 29.653 30.300 -0.046 0.000 0.868 35 R HN 0.784 nan 8.270 nan 0.000 0.453 36 E N -0.003 120.064 120.200 -0.220 0.000 2.418 36 E HA -0.154 4.354 4.350 0.265 0.000 0.197 36 E C 0.611 176.999 176.600 -0.354 0.000 1.026 36 E CA 0.662 56.866 56.400 -0.328 0.000 0.862 36 E CB -0.120 29.289 29.700 -0.486 0.000 0.799 36 E HN 0.546 nan 8.360 nan 0.000 0.518 37 Y N 1.299 121.597 120.300 -0.003 0.000 2.481 37 Y HA 0.325 5.034 4.550 0.265 0.000 0.258 37 Y C 1.202 177.103 175.900 0.002 0.000 1.103 37 Y CA -0.429 57.671 58.100 -0.000 0.000 1.287 37 Y CB 0.443 38.901 38.460 -0.004 0.000 1.108 37 Y HN 0.119 nan 8.280 nan 0.000 0.529 38 I N -2.760 117.879 120.570 0.116 0.000 3.074 38 I HA 0.527 4.856 4.170 0.265 0.000 0.310 38 I C -0.587 175.557 176.117 0.045 0.000 1.153 38 I CA -0.914 60.432 61.300 0.077 0.000 0.993 38 I CB 2.783 40.821 38.000 0.064 0.000 1.237 38 I HN -0.092 nan 8.210 nan 0.000 0.443 39 D N 0.497 120.928 120.400 0.051 0.000 2.563 39 D HA 0.169 4.968 4.640 0.265 0.000 0.256 39 D C -0.507 175.826 176.300 0.056 0.000 1.400 39 D CA -0.022 54.010 54.000 0.053 0.000 0.800 39 D CB 0.562 41.391 40.800 0.049 0.000 1.145 39 D HN 0.569 nan 8.370 nan 0.000 0.501 40 T N 0.313 114.897 114.554 0.050 0.000 2.937 40 T HA 0.528 5.036 4.350 0.265 0.000 0.297 40 T C -0.844 173.869 174.700 0.023 0.000 0.991 40 T CA -0.526 61.597 62.100 0.039 0.000 0.990 40 T CB 2.284 71.179 68.868 0.046 0.000 0.991 40 T HN -0.096 nan 8.240 nan 0.000 0.440 41 V N 3.422 123.343 119.914 0.012 0.000 2.540 41 V HA 0.521 4.799 4.120 0.265 0.000 0.302 41 V C -0.003 176.040 176.094 -0.086 0.000 1.035 41 V CA -0.985 61.307 62.300 -0.012 0.000 0.873 41 V CB 2.027 33.875 31.823 0.043 0.000 0.992 41 V HN 0.728 nan 8.190 nan 0.000 0.428 42 K N 5.209 125.550 120.400 -0.098 0.000 2.253 42 K HA 0.612 5.090 4.320 0.265 0.000 0.277 42 K C -1.090 175.412 176.600 -0.164 0.000 1.053 42 K CA -0.394 55.806 56.287 -0.145 0.000 0.892 42 K CB 0.716 33.142 32.500 -0.123 0.000 1.102 42 K HN 0.622 nan 8.250 nan 0.000 0.469 43 I N 3.204 123.642 120.570 -0.219 0.000 2.412 43 I HA 0.401 4.730 4.170 0.265 0.000 0.296 43 I C 0.632 176.676 176.117 -0.123 0.000 0.987 43 I CA -0.652 60.519 61.300 -0.216 0.000 1.180 43 I CB 1.996 39.813 38.000 -0.305 0.000 1.340 43 I HN 0.761 nan 8.210 nan 0.000 0.455 44 G N 2.921 111.692 108.800 -0.048 0.000 3.211 44 G HA2 0.312 4.431 3.960 0.265 0.000 0.262 44 G HA3 0.312 4.431 3.960 0.265 0.000 0.262 44 G C -0.278 174.625 174.900 0.006 0.000 1.352 44 G CA -0.171 44.935 45.100 0.009 0.000 1.004 44 G HN 0.447 nan 8.290 nan 0.000 0.559 45 Y N 0.408 120.717 120.300 0.014 0.000 2.352 45 Y HA 0.055 4.763 4.550 0.262 0.000 0.292 45 Y C 0.048 175.902 175.900 -0.078 0.000 1.136 45 Y CA 0.990 59.013 58.100 -0.129 0.000 1.227 45 Y CB -1.181 37.161 38.460 -0.196 0.000 0.991 45 Y HN 0.273 nan 8.280 nan 0.000 0.545 46 P HA -0.192 nan 4.420 nan 0.000 0.215 46 P C 1.832 179.141 177.300 0.015 0.000 1.153 46 P CA 1.304 64.426 63.100 0.037 0.000 0.853 46 P CB 0.034 31.743 31.700 0.014 0.000 0.788 47 L N -1.018 120.205 121.223 0.000 0.000 2.102 47 L HA -0.032 4.467 4.340 0.265 0.000 0.202 47 L C 2.128 179.010 176.870 0.020 0.000 1.076 47 L CA 1.638 56.473 54.840 -0.008 0.000 0.761 47 L CB -1.151 40.878 42.059 -0.051 0.000 0.921 47 L HN -0.219 nan 8.230 nan 0.000 0.444 48 V N 0.053 119.991 119.914 0.040 0.000 2.407 48 V HA -0.268 4.010 4.120 0.265 0.000 0.248 48 V C 2.417 178.540 176.094 0.049 0.000 1.055 48 V CA 1.871 64.210 62.300 0.064 0.000 1.049 48 V CB -0.565 31.322 31.823 0.107 0.000 0.662 48 V HN 0.415 nan 8.190 nan 0.000 0.455 49 L N -0.841 120.407 121.223 0.043 0.000 2.554 49 L HA 0.027 4.526 4.340 0.265 0.000 0.226 49 L C 2.181 179.048 176.870 -0.004 0.000 1.137 49 L CA 0.577 55.414 54.840 -0.004 0.000 0.863 49 L CB -0.225 41.807 42.059 -0.045 0.000 0.985 49 L HN 0.261 nan 8.230 nan 0.000 0.451 50 S N -0.945 114.761 115.700 0.010 0.000 2.468 50 S HA 0.050 4.679 4.470 0.265 0.000 0.226 50 S C 1.538 176.149 174.600 0.018 0.000 1.051 50 S CA 0.388 58.594 58.200 0.009 0.000 0.943 50 S CB 0.364 63.569 63.200 0.009 0.000 0.810 50 S HN 0.312 nan 8.310 nan 0.000 0.509 51 E N 0.295 120.513 120.200 0.029 0.000 2.514 51 E HA 0.353 4.862 4.350 0.265 0.000 0.215 51 E C 0.773 177.398 176.600 0.042 0.000 0.946 51 E CA 0.331 56.755 56.400 0.040 0.000 1.038 51 E CB 1.071 30.807 29.700 0.060 0.000 1.069 51 E HN 0.405 nan 8.360 nan 0.000 0.503 52 G N 1.546 110.370 108.800 0.039 0.000 2.663 52 G HA2 -0.196 3.923 3.960 0.265 0.000 0.686 52 G HA3 -0.196 3.923 3.960 0.265 0.000 0.686 52 G C 0.520 175.455 174.900 0.059 0.000 1.246 52 G CA -0.182 44.943 45.100 0.042 0.000 0.795 52 G HN -0.072 nan 8.290 nan 0.000 0.627 53 M N 0.305 119.944 119.600 0.065 0.000 2.460 53 M HA -0.009 4.630 4.480 0.265 0.000 0.263 53 M C 1.734 178.078 176.300 0.074 0.000 1.071 53 M CA 1.360 56.711 55.300 0.084 0.000 1.096 53 M CB -0.847 31.809 32.600 0.094 0.000 1.408 53 M HN 0.587 nan 8.290 nan 0.000 0.463 54 D N 0.355 120.795 120.400 0.066 0.000 2.350 54 D HA -0.090 4.709 4.640 0.265 0.000 0.216 54 D C 1.732 178.086 176.300 0.090 0.000 0.968 54 D CA 0.507 54.547 54.000 0.067 0.000 0.894 54 D CB -0.208 40.624 40.800 0.054 0.000 0.909 54 D HN 0.270 nan 8.370 nan 0.000 0.520 55 I N 0.614 121.246 120.570 0.102 0.000 2.493 55 I HA -0.163 4.165 4.170 0.265 0.000 0.254 55 I C 1.877 178.112 176.117 0.198 0.000 1.160 55 I CA 0.755 62.155 61.300 0.166 0.000 1.445 55 I CB -0.053 38.031 38.000 0.139 0.000 1.086 55 I HN -0.052 nan 8.210 nan 0.000 0.433 56 I N 0.256 120.881 120.570 0.092 0.000 2.179 56 I HA -0.287 4.042 4.170 0.265 0.000 0.242 56 I C 2.549 178.753 176.117 0.145 0.000 1.088 56 I CA 1.349 62.690 61.300 0.068 0.000 1.357 56 I CB -0.682 37.333 38.000 0.024 0.000 1.051 56 I HN 0.253 nan 8.210 nan 0.000 0.409 57 A N 0.220 123.109 122.820 0.115 0.000 1.972 57 A HA -0.244 4.235 4.320 0.265 0.000 0.219 57 A C 2.177 179.823 177.584 0.104 0.000 1.169 57 A CA 1.836 53.930 52.037 0.095 0.000 0.635 57 A CB -0.475 18.564 19.000 0.064 0.000 0.810 57 A HN 0.388 nan 8.150 nan 0.000 0.446 58 E N -0.558 119.724 120.200 0.137 0.000 2.077 58 E HA -0.148 4.361 4.350 0.265 0.000 0.193 58 E C 1.482 178.125 176.600 0.071 0.000 0.989 58 E CA 1.326 57.779 56.400 0.088 0.000 0.800 58 E CB -0.457 29.315 29.700 0.120 0.000 0.746 58 E HN 0.548 nan 8.360 nan 0.000 0.452 59 F N 0.594 120.572 119.950 0.046 0.000 2.171 59 F HA -0.050 4.637 4.527 0.266 0.000 0.300 59 F C 2.358 178.223 175.800 0.109 0.000 1.090 59 F CA 1.319 59.420 58.000 0.168 0.000 1.293 59 F CB -0.190 38.954 39.000 0.241 0.000 1.013 59 F HN -0.009 nan 8.300 nan 0.000 0.486 60 R N -0.092 120.547 120.500 0.231 0.000 2.092 60 R HA -0.142 4.356 4.340 0.265 0.000 0.231 60 R C 2.237 178.551 176.300 0.023 0.000 1.119 60 R CA 1.271 57.449 56.100 0.129 0.000 0.970 60 R CB -0.337 30.023 30.300 0.099 0.000 0.864 60 R HN 0.214 nan 8.270 nan 0.000 0.440 61 K N 0.980 121.362 120.400 -0.029 0.000 2.026 61 K HA -0.132 4.347 4.320 0.265 0.000 0.208 61 K C 2.029 178.510 176.600 -0.198 0.000 1.048 61 K CA 1.341 57.575 56.287 -0.089 0.000 0.929 61 K CB 0.129 32.580 32.500 -0.082 0.000 0.713 61 K HN 0.072 nan 8.250 nan 0.000 0.439 62 R N -1.185 119.075 120.500 -0.401 0.000 2.127 62 R HA 0.006 4.505 4.340 0.265 0.000 0.217 62 R C 1.528 177.364 176.300 -0.775 0.000 1.074 62 R CA 0.993 56.653 56.100 -0.733 0.000 0.991 62 R CB 0.134 29.681 30.300 -1.254 0.000 0.895 62 R HN 0.219 nan 8.270 nan 0.000 0.450 63 F N -1.982 117.938 119.950 -0.050 0.000 2.711 63 F HA 0.366 5.052 4.527 0.265 0.000 0.296 63 F C 1.579 177.384 175.800 0.008 0.000 1.096 63 F CA 0.282 58.267 58.000 -0.026 0.000 1.280 63 F CB 0.127 39.114 39.000 -0.022 0.000 1.060 63 F HN 0.117 nan 8.300 nan 0.000 0.608 64 G N 0.623 109.519 108.800 0.160 0.000 2.184 64 G HA2 -0.360 3.758 3.960 0.265 0.000 0.264 64 G HA3 -0.360 3.758 3.960 0.265 0.000 0.264 64 G C 0.642 175.620 174.900 0.131 0.000 0.975 64 G CA 0.078 45.244 45.100 0.111 0.000 0.642 64 G HN 0.632 nan 8.290 nan 0.000 0.536 65 C N 0.591 120.008 119.300 0.195 0.000 2.741 65 C HA 0.652 5.271 4.460 0.265 0.000 0.403 65 C C 1.305 176.364 174.990 0.116 0.000 1.282 65 C CA -0.688 58.420 59.018 0.151 0.000 2.053 65 C CB -0.008 27.839 27.740 0.179 0.000 2.731 65 C HN 0.955 nan 8.230 nan 0.000 0.680 66 R N 2.160 122.704 120.500 0.072 0.000 2.531 66 R HA 0.726 5.225 4.340 0.265 0.000 0.273 66 R C -0.733 175.584 176.300 0.029 0.000 1.070 66 R CA -0.499 55.628 56.100 0.044 0.000 1.112 66 R CB 0.308 30.623 30.300 0.025 0.000 1.049 66 R HN 0.661 nan 8.270 nan 0.000 0.508 67 I N 3.549 124.120 120.570 0.002 0.000 2.436 67 I HA 0.347 4.676 4.170 0.265 0.000 0.289 67 I C -0.129 175.928 176.117 -0.101 0.000 1.010 67 I CA -1.048 60.221 61.300 -0.051 0.000 1.098 67 I CB 1.623 39.592 38.000 -0.052 0.000 1.266 67 I HN 0.680 nan 8.210 nan 0.000 0.434 68 I N 5.007 125.476 120.570 -0.168 0.000 2.362 68 I HA 0.425 4.754 4.170 0.265 0.000 0.289 68 I C 0.422 176.342 176.117 -0.328 0.000 0.994 68 I CA -0.657 60.495 61.300 -0.247 0.000 1.158 68 I CB 1.897 39.695 38.000 -0.336 0.000 1.315 68 I HN 0.624 nan 8.210 nan 0.000 0.451 69 A N 4.519 127.074 122.820 -0.443 0.000 2.316 69 A HA 0.208 4.687 4.320 0.265 0.000 0.311 69 A C -0.083 177.069 177.584 -0.720 0.000 1.339 69 A CA -0.342 51.205 52.037 -0.817 0.000 0.960 69 A CB 0.000 18.181 19.000 -1.364 0.000 1.152 69 A HN 0.675 nan 8.150 nan 0.000 0.547 70 D N 3.029 123.173 120.400 -0.427 0.000 2.619 70 D HA 0.208 5.007 4.640 0.265 0.000 0.224 70 D C -0.178 176.112 176.300 -0.016 0.000 1.133 70 D CA -0.223 53.655 54.000 -0.203 0.000 1.017 70 D CB -0.366 40.354 40.800 -0.134 0.000 1.077 70 D HN 0.350 nan 8.370 nan 0.000 0.503 71 F N 1.284 121.031 119.950 -0.338 0.000 2.727 71 F HA 0.196 4.881 4.527 0.263 0.000 0.302 71 F C 1.181 176.961 175.800 -0.032 0.000 1.097 71 F CA -0.457 57.302 58.000 -0.403 0.000 1.330 71 F CB -0.439 38.336 39.000 -0.375 0.000 1.084 71 F HN 0.189 nan 8.300 nan 0.000 0.578 72 K N 0.794 121.259 120.400 0.108 0.000 3.540 72 K HA -0.171 4.308 4.320 0.265 0.000 0.274 72 K C -0.238 176.495 176.600 0.222 0.000 0.890 72 K CA -0.092 56.223 56.287 0.046 0.000 0.701 72 K CB -1.659 30.846 32.500 0.009 0.000 1.523 72 K HN -0.042 nan 8.250 nan 0.000 0.450 73 V N 0.501 120.532 119.914 0.196 0.000 2.539 73 V HA 0.045 4.323 4.120 0.265 0.000 0.300 73 V C 1.147 177.374 176.094 0.221 0.000 1.019 73 V CA 1.264 63.685 62.300 0.202 0.000 1.160 73 V CB 0.858 32.767 31.823 0.142 0.000 0.901 73 V HN 0.596 nan 8.190 nan 0.000 0.481 74 A N 3.818 126.755 122.820 0.194 0.000 3.106 74 A HA 0.415 4.894 4.320 0.265 0.000 0.227 74 A C -0.152 177.491 177.584 0.098 0.000 0.920 74 A CA -0.441 51.696 52.037 0.166 0.000 1.088 74 A CB 0.029 19.128 19.000 0.165 0.000 1.233 74 A HN 0.728 nan 8.150 nan 0.000 0.503 75 D N 0.103 120.554 120.400 0.085 0.000 2.616 75 D HA 0.540 5.339 4.640 0.265 0.000 0.260 75 D C 0.538 176.867 176.300 0.048 0.000 1.158 75 D CA -0.347 53.685 54.000 0.054 0.000 1.085 75 D CB 1.475 42.302 40.800 0.044 0.000 1.222 75 D HN 0.469 nan 8.370 nan 0.000 0.626 76 I N -1.975 118.615 120.570 0.033 0.000 3.004 76 I HA 0.226 4.555 4.170 0.265 0.000 0.287 76 I C -1.812 174.324 176.117 0.032 0.000 1.144 76 I CA -1.390 59.927 61.300 0.029 0.000 1.353 76 I CB 0.284 38.296 38.000 0.019 0.000 1.417 76 I HN 0.116 nan 8.210 nan 0.000 0.602 77 P HA -0.254 nan 4.420 nan 0.000 0.215 77 P C 1.409 178.728 177.300 0.031 0.000 1.163 77 P CA 1.818 64.937 63.100 0.032 0.000 0.894 77 P CB 0.078 31.794 31.700 0.026 0.000 0.791 78 E N -0.729 119.486 120.200 0.024 0.000 2.070 78 E HA -0.183 4.326 4.350 0.265 0.000 0.197 78 E C 1.740 178.354 176.600 0.024 0.000 1.004 78 E CA 2.425 58.838 56.400 0.022 0.000 0.805 78 E CB -1.339 28.371 29.700 0.017 0.000 0.744 78 E HN 0.130 nan 8.360 nan 0.000 0.451 79 T N 0.466 115.034 114.554 0.023 0.000 2.904 79 T HA -0.035 4.474 4.350 0.265 0.000 0.267 79 T C 1.498 176.217 174.700 0.031 0.000 1.059 79 T CA 0.986 63.100 62.100 0.022 0.000 1.137 79 T CB -0.347 68.532 68.868 0.018 0.000 0.879 79 T HN 0.160 nan 8.240 nan 0.000 0.467 80 N N 1.280 120.003 118.700 0.038 0.000 2.104 80 N HA -0.095 4.804 4.740 0.265 0.000 0.190 80 N C 1.807 177.339 175.510 0.036 0.000 1.024 80 N CA 1.057 54.135 53.050 0.046 0.000 0.853 80 N CB -0.294 38.226 38.487 0.055 0.000 1.008 80 N HN 0.579 nan 8.380 nan 0.000 0.424 81 E N 0.911 121.133 120.200 0.037 0.000 2.058 81 E HA -0.178 4.330 4.350 0.265 0.000 0.194 81 E C 1.461 178.080 176.600 0.031 0.000 0.997 81 E CA 1.219 57.644 56.400 0.041 0.000 0.801 81 E CB 0.110 29.835 29.700 0.041 0.000 0.746 81 E HN 0.303 nan 8.360 nan 0.000 0.450 82 K N 0.091 120.507 120.400 0.027 0.000 2.057 82 K HA -0.121 4.358 4.320 0.265 0.000 0.207 82 K C 2.236 178.845 176.600 0.016 0.000 1.049 82 K CA 1.359 57.660 56.287 0.023 0.000 0.931 82 K CB -0.127 32.385 32.500 0.020 0.000 0.714 82 K HN 0.249 nan 8.250 nan 0.000 0.440 83 I N 0.792 121.373 120.570 0.019 0.000 2.179 83 I HA -0.338 3.991 4.170 0.265 0.000 0.242 83 I C 2.419 178.514 176.117 -0.037 0.000 1.088 83 I CA 0.966 62.285 61.300 0.032 0.000 1.357 83 I CB -0.347 37.698 38.000 0.074 0.000 1.051 83 I HN 0.243 nan 8.210 nan 0.000 0.409 84 C N 0.165 119.399 119.300 -0.109 0.000 2.429 84 C HA -0.149 4.470 4.460 0.265 0.000 0.277 84 C C 2.946 177.714 174.990 -0.370 0.000 1.262 84 C CA 0.780 59.572 59.018 -0.377 0.000 1.733 84 C CB -1.197 26.408 27.740 -0.226 0.000 2.010 84 C HN 0.449 nan 8.230 nan 0.000 0.483 85 R N 1.124 121.583 120.500 -0.068 0.000 2.073 85 R HA -0.124 4.375 4.340 0.265 0.000 0.234 85 R C 2.267 178.583 176.300 0.027 0.000 1.134 85 R CA 1.781 57.910 56.100 0.048 0.000 0.952 85 R CB -0.418 29.920 30.300 0.064 0.000 0.850 85 R HN 0.479 nan 8.270 nan 0.000 0.433 86 A N -0.258 122.564 122.820 0.004 0.000 1.902 86 A HA -0.136 4.343 4.320 0.265 0.000 0.217 86 A C 2.159 179.759 177.584 0.027 0.000 1.181 86 A CA 2.030 54.085 52.037 0.030 0.000 0.623 86 A CB -0.836 18.189 19.000 0.042 0.000 0.818 86 A HN 0.460 nan 8.150 nan 0.000 0.443 87 T N -0.407 114.116 114.554 -0.052 0.000 2.737 87 T HA -0.075 4.434 4.350 0.265 0.000 0.265 87 T C 1.477 176.128 174.700 -0.082 0.000 1.038 87 T CA 1.549 63.589 62.100 -0.101 0.000 1.144 87 T CB -0.398 68.294 68.868 -0.294 0.000 0.866 87 T HN 0.397 nan 8.240 nan 0.000 0.434 88 F N 1.625 121.581 119.950 0.010 0.000 2.259 88 F HA 0.157 4.842 4.527 0.264 0.000 0.298 88 F C 2.220 178.025 175.800 0.009 0.000 1.088 88 F CA 0.185 58.183 58.000 -0.004 0.000 1.358 88 F CB -0.579 38.420 39.000 -0.001 0.000 1.040 88 F HN 0.090 nan 8.300 nan 0.000 0.505 89 K N 0.031 120.541 120.400 0.183 0.000 2.147 89 K HA -0.048 4.431 4.320 0.265 0.000 0.205 89 K C 2.065 178.720 176.600 0.093 0.000 1.049 89 K CA 1.081 57.438 56.287 0.118 0.000 0.936 89 K CB -0.348 32.204 32.500 0.087 0.000 0.722 89 K HN 0.198 nan 8.250 nan 0.000 0.446 90 A N 0.243 123.117 122.820 0.089 0.000 2.235 90 A HA 0.143 4.622 4.320 0.265 0.000 0.208 90 A C 1.358 178.985 177.584 0.072 0.000 1.172 90 A CA 1.003 53.085 52.037 0.075 0.000 0.786 90 A CB -0.179 18.866 19.000 0.076 0.000 0.804 90 A HN 0.425 nan 8.150 nan 0.000 0.479 91 G N -2.433 106.420 108.800 0.089 0.000 2.168 91 G HA2 0.170 4.289 3.960 0.265 0.000 0.197 91 G HA3 0.170 4.289 3.960 0.265 0.000 0.197 91 G C 0.333 175.278 174.900 0.074 0.000 0.997 91 G CA 0.059 45.205 45.100 0.077 0.000 0.658 91 G HN 1.478 nan 8.290 nan 0.000 0.513 92 A N 0.264 123.141 122.820 0.095 0.000 2.440 92 A HA 0.568 5.047 4.320 0.265 0.000 0.251 92 A C 1.114 178.788 177.584 0.150 0.000 1.089 92 A CA 0.706 52.786 52.037 0.072 0.000 0.779 92 A CB 0.339 19.330 19.000 -0.016 0.000 1.022 92 A HN 0.214 nan 8.150 nan 0.000 0.492 93 D N 0.705 121.144 120.400 0.065 0.000 2.271 93 D HA 0.261 5.060 4.640 0.265 0.000 0.206 93 D C 0.715 177.055 176.300 0.068 0.000 0.967 93 D CA 1.648 55.666 54.000 0.030 0.000 0.867 93 D CB 0.351 41.157 40.800 0.010 0.000 0.960 93 D HN 0.686 nan 8.370 nan 0.000 0.509 94 A N 0.214 123.118 122.820 0.140 0.000 2.594 94 A HA 0.687 5.166 4.320 0.265 0.000 0.291 94 A C -1.541 176.136 177.584 0.155 0.000 1.105 94 A CA -0.588 51.593 52.037 0.240 0.000 0.694 94 A CB 2.026 21.188 19.000 0.269 0.000 1.291 94 A HN 0.078 nan 8.150 nan 0.000 0.410 95 I N 0.547 121.230 120.570 0.190 0.000 2.686 95 I HA 0.570 4.899 4.170 0.265 0.000 0.295 95 I C -1.484 174.647 176.117 0.024 0.000 1.114 95 I CA -1.089 60.174 61.300 -0.061 0.000 1.038 95 I CB 1.629 39.517 38.000 -0.186 0.000 1.238 95 I HN 0.625 nan 8.210 nan 0.000 0.420 96 I N 7.140 127.663 120.570 -0.078 0.000 2.365 96 I HA 0.381 4.710 4.170 0.265 0.000 0.291 96 I C -0.688 175.435 176.117 0.011 0.000 1.004 96 I CA -0.597 60.702 61.300 -0.002 0.000 1.311 96 I CB 1.562 39.514 38.000 -0.079 0.000 1.401 96 I HN 0.194 nan 8.210 nan 0.000 0.491 97 V N 5.396 125.338 119.914 0.047 0.000 2.680 97 V HA 0.331 4.610 4.120 0.265 0.000 0.309 97 V C -0.075 176.064 176.094 0.075 0.000 1.052 97 V CA -0.856 61.486 62.300 0.069 0.000 0.908 97 V CB 1.824 33.700 31.823 0.088 0.000 1.001 97 V HN 0.549 nan 8.190 nan 0.000 0.431 98 H N 2.269 121.411 119.070 0.120 0.000 2.683 98 H HA 0.257 4.975 4.556 0.270 0.000 0.339 98 H C 1.017 176.433 175.328 0.147 0.000 1.081 98 H CA 0.820 56.953 56.048 0.142 0.000 1.432 98 H CB 1.944 31.796 29.762 0.149 0.000 1.462 98 H HN 0.842 nan 8.280 nan 0.000 0.557 99 G N 2.881 111.889 108.800 0.347 0.000 2.744 99 G HA2 -0.166 3.953 3.960 0.265 0.000 0.211 99 G HA3 -0.166 3.953 3.960 0.265 0.000 0.211 99 G C 1.411 176.449 174.900 0.230 0.000 1.146 99 G CA -0.227 45.016 45.100 0.239 0.000 0.787 99 G HN 0.545 nan 8.290 nan 0.000 0.534 100 F N 2.330 122.357 119.950 0.129 0.000 2.192 100 F HA 0.008 4.614 4.527 0.133 0.000 0.301 100 F C -0.107 175.708 175.800 0.024 0.000 1.079 100 F CA 0.973 59.005 58.000 0.053 0.000 1.303 100 F CB -0.406 38.588 39.000 -0.010 0.000 1.024 100 F HN 0.126 nan 8.300 nan 0.000 0.494 101 P HA 0.192 nan 4.420 nan 0.000 0.242 101 P C -0.137 177.175 177.300 0.020 0.000 1.197 101 P CA 1.059 64.211 63.100 0.087 0.000 0.765 101 P CB -0.151 31.614 31.700 0.109 0.000 0.936 102 G N -1.036 107.764 108.800 -0.001 0.000 2.555 102 G HA2 0.060 4.179 3.960 0.265 0.000 0.686 102 G HA3 0.060 4.179 3.960 0.265 0.000 0.686 102 G C 0.735 175.645 174.900 0.017 0.000 1.275 102 G CA -0.507 44.584 45.100 -0.015 0.000 0.871 102 G HN 0.086 nan 8.290 nan 0.000 0.603 103 A N -0.051 122.774 122.820 0.008 0.000 1.902 103 A HA 0.041 4.520 4.320 0.265 0.000 0.217 103 A C 2.208 179.806 177.584 0.024 0.000 1.181 103 A CA 2.687 54.736 52.037 0.019 0.000 0.623 103 A CB -0.616 18.392 19.000 0.012 0.000 0.818 103 A HN 1.493 nan 8.150 nan 0.000 0.443 104 D N -0.149 120.262 120.400 0.018 0.000 2.144 104 D HA -0.101 4.698 4.640 0.265 0.000 0.199 104 D C 1.805 178.123 176.300 0.031 0.000 0.984 104 D CA 1.681 55.693 54.000 0.021 0.000 0.834 104 D CB -0.947 39.863 40.800 0.015 0.000 0.955 104 D HN 0.303 nan 8.370 nan 0.000 0.465 105 S N -0.369 115.352 115.700 0.037 0.000 2.402 105 S HA -0.049 4.580 4.470 0.265 0.000 0.229 105 S C 2.187 176.822 174.600 0.059 0.000 1.021 105 S CA 0.717 58.947 58.200 0.050 0.000 0.974 105 S CB -0.130 63.106 63.200 0.060 0.000 0.800 105 S HN 0.205 nan 8.310 nan 0.000 0.484 106 V N 1.775 121.723 119.914 0.057 0.000 2.379 106 V HA -0.063 4.216 4.120 0.265 0.000 0.245 106 V C 2.466 178.588 176.094 0.047 0.000 1.044 106 V CA 1.537 63.871 62.300 0.057 0.000 1.036 106 V CB -0.564 31.291 31.823 0.053 0.000 0.664 106 V HN 0.268 nan 8.190 nan 0.000 0.453 107 R N 1.537 122.060 120.500 0.039 0.000 2.105 107 R HA -0.115 4.384 4.340 0.265 0.000 0.239 107 R C 2.122 178.447 176.300 0.041 0.000 1.135 107 R CA 1.934 58.054 56.100 0.034 0.000 0.967 107 R CB -1.053 29.263 30.300 0.027 0.000 0.861 107 R HN 0.433 nan 8.270 nan 0.000 0.442 108 A N -0.318 122.529 122.820 0.044 0.000 1.908 108 A HA -0.208 4.271 4.320 0.265 0.000 0.218 108 A C 2.539 180.162 177.584 0.065 0.000 1.181 108 A CA 1.792 53.859 52.037 0.049 0.000 0.627 108 A CB -1.113 17.914 19.000 0.046 0.000 0.818 108 A HN 0.564 nan 8.150 nan 0.000 0.445 109 C N -0.924 118.419 119.300 0.071 0.000 2.466 109 C HA 0.032 4.651 4.460 0.265 0.000 0.278 109 C C 2.592 177.655 174.990 0.121 0.000 1.288 109 C CA 0.784 59.860 59.018 0.097 0.000 1.722 109 C CB -1.488 26.304 27.740 0.088 0.000 2.017 109 C HN 0.621 nan 8.230 nan 0.000 0.488 110 L N 1.358 122.628 121.223 0.078 0.000 2.131 110 L HA -0.149 4.350 4.340 0.265 0.000 0.210 110 L C 2.358 179.261 176.870 0.056 0.000 1.092 110 L CA 1.235 56.108 54.840 0.056 0.000 0.759 110 L CB -0.727 41.347 42.059 0.026 0.000 0.903 110 L HN 0.444 nan 8.230 nan 0.000 0.435 111 N N -0.074 118.661 118.700 0.059 0.000 2.058 111 N HA -0.148 4.751 4.740 0.265 0.000 0.191 111 N C 1.894 177.447 175.510 0.071 0.000 1.037 111 N CA 1.399 54.480 53.050 0.052 0.000 0.848 111 N CB -0.565 37.951 38.487 0.047 0.000 1.021 111 N HN 0.111 nan 8.380 nan 0.000 0.422 112 V N 1.756 121.740 119.914 0.118 0.000 2.407 112 V HA -0.169 4.110 4.120 0.265 0.000 0.248 112 V C 2.460 178.666 176.094 0.186 0.000 1.055 112 V CA 1.674 64.080 62.300 0.175 0.000 1.049 112 V CB -1.043 30.923 31.823 0.239 0.000 0.662 112 V HN 0.289 nan 8.190 nan 0.000 0.455 113 A N -0.137 122.802 122.820 0.198 0.000 1.908 113 A HA -0.297 4.182 4.320 0.265 0.000 0.218 113 A C 2.318 179.831 177.584 -0.118 0.000 1.181 113 A CA 2.126 54.149 52.037 -0.024 0.000 0.627 113 A CB -0.517 18.514 19.000 0.052 0.000 0.818 113 A HN 0.640 nan 8.150 nan 0.000 0.445 114 E N -0.425 119.752 120.200 -0.038 0.000 2.051 114 E HA -0.244 4.264 4.350 0.265 0.000 0.192 114 E C 2.033 178.604 176.600 -0.048 0.000 0.991 114 E CA 1.308 57.679 56.400 -0.047 0.000 0.799 114 E CB -0.205 29.483 29.700 -0.019 0.000 0.748 114 E HN 0.732 nan 8.360 nan 0.000 0.449 115 E N -0.331 119.857 120.200 -0.019 0.000 2.110 115 E HA -0.168 4.341 4.350 0.265 0.000 0.193 115 E C 1.696 178.277 176.600 -0.032 0.000 0.988 115 E CA 1.223 57.617 56.400 -0.009 0.000 0.804 115 E CB 0.059 29.773 29.700 0.024 0.000 0.745 115 E HN 0.357 nan 8.360 nan 0.000 0.458 116 M N -1.090 118.468 119.600 -0.070 0.000 2.371 116 M HA 0.178 4.816 4.480 0.265 0.000 0.246 116 M C 0.879 177.059 176.300 -0.199 0.000 1.103 116 M CA 0.502 55.733 55.300 -0.116 0.000 1.010 116 M CB 1.268 33.806 32.600 -0.103 0.000 1.457 116 M HN 0.225 nan 8.290 nan 0.000 0.486 117 G N 2.098 110.785 108.800 -0.188 0.000 2.221 117 G HA2 -0.219 3.900 3.960 0.265 0.000 0.265 117 G HA3 -0.219 3.900 3.960 0.265 0.000 0.265 117 G C -0.025 174.720 174.900 -0.258 0.000 1.041 117 G CA 0.086 45.078 45.100 -0.180 0.000 0.807 117 G HN 0.344 nan 8.290 nan 0.000 0.502 118 R N -0.479 119.762 120.500 -0.433 0.000 2.944 118 R HA 0.733 5.232 4.340 0.265 0.000 0.233 118 R C 0.031 176.146 176.300 -0.307 0.000 1.346 118 R CA -0.805 54.980 56.100 -0.523 0.000 1.082 118 R CB 0.597 30.113 30.300 -1.307 0.000 1.434 118 R HN 0.310 nan 8.270 nan 0.000 0.510 119 E N 0.552 120.664 120.200 -0.146 0.000 2.227 119 E HA 0.397 4.906 4.350 0.265 0.000 0.268 119 E C -0.830 175.864 176.600 0.156 0.000 0.907 119 E CA -0.903 55.493 56.400 -0.006 0.000 0.786 119 E CB 2.696 32.413 29.700 0.029 0.000 1.191 119 E HN 0.087 nan 8.360 nan 0.000 0.411 120 V N 3.143 123.103 119.914 0.078 0.000 2.459 120 V HA 0.376 4.655 4.120 0.265 0.000 0.295 120 V C -0.685 175.414 176.094 0.008 0.000 1.029 120 V CA -0.565 61.812 62.300 0.128 0.000 0.874 120 V CB 0.782 32.646 31.823 0.069 0.000 0.985 120 V HN 0.500 nan 8.190 nan 0.000 0.438 121 F N 4.719 124.647 119.950 -0.037 0.000 2.427 121 F HA 0.542 5.226 4.527 0.262 0.000 0.346 121 F C -0.119 175.625 175.800 -0.093 0.000 1.120 121 F CA -0.586 57.373 58.000 -0.070 0.000 1.033 121 F CB 1.772 40.764 39.000 -0.014 0.000 1.126 121 F HN 0.306 nan 8.300 nan 0.000 0.462 122 L N 5.888 127.063 121.223 -0.079 0.000 2.257 122 L HA 0.450 4.949 4.340 0.265 0.000 0.290 122 L C -0.967 175.972 176.870 0.115 0.000 1.044 122 L CA -0.660 54.170 54.840 -0.017 0.000 0.810 122 L CB 0.807 42.789 42.059 -0.128 0.000 1.193 122 L HN 0.514 nan 8.230 nan 0.000 0.425 123 L N 5.124 126.410 121.223 0.106 0.000 2.278 123 L HA 0.362 4.860 4.340 0.265 0.000 0.287 123 L C 1.121 178.101 176.870 0.182 0.000 1.072 123 L CA 0.837 55.737 54.840 0.101 0.000 0.819 123 L CB 0.846 42.864 42.059 -0.069 0.000 1.176 123 L HN 0.906 nan 8.230 nan 0.000 0.435 124 T N 0.781 115.457 114.554 0.203 0.000 3.021 124 T HA 0.196 4.705 4.350 0.265 0.000 0.245 124 T C 0.512 175.330 174.700 0.196 0.000 1.028 124 T CA 0.145 62.373 62.100 0.214 0.000 1.139 124 T CB -0.014 68.970 68.868 0.193 0.000 0.884 124 T HN 0.572 nan 8.240 nan 0.000 0.457 125 E N 0.087 120.378 120.200 0.153 0.000 2.275 125 E HA 0.512 5.020 4.350 0.265 0.000 0.270 125 E C -1.173 175.498 176.600 0.119 0.000 0.882 125 E CA -0.669 55.806 56.400 0.124 0.000 0.758 125 E CB 1.904 31.647 29.700 0.073 0.000 1.195 125 E HN 0.273 nan 8.360 nan 0.000 0.419 126 M N 1.687 121.367 119.600 0.133 0.000 2.283 126 M HA 0.141 4.780 4.480 0.265 0.000 0.314 126 M C 1.318 177.687 176.300 0.115 0.000 1.153 126 M CA -0.047 55.359 55.300 0.176 0.000 1.084 126 M CB 1.284 34.094 32.600 0.350 0.000 1.468 126 M HN 0.668 nan 8.290 nan 0.000 0.474 127 S N -0.969 114.835 115.700 0.173 0.000 2.501 127 S HA 0.001 4.629 4.470 0.265 0.000 0.220 127 S C 0.586 175.253 174.600 0.111 0.000 0.997 127 S CA -0.127 58.139 58.200 0.110 0.000 0.919 127 S CB -0.445 62.812 63.200 0.096 0.000 0.778 127 S HN 0.766 nan 8.310 nan 0.000 0.523 128 H N 0.869 119.949 119.070 0.017 0.000 2.547 128 H HA 0.421 5.137 4.556 0.266 0.000 0.362 128 H C -2.376 172.951 175.328 -0.002 0.000 1.181 128 H CA -1.939 54.115 56.048 0.009 0.000 1.376 128 H CB -0.319 29.452 29.762 0.015 0.000 1.488 128 H HN -0.085 nan 8.280 nan 0.000 0.583 129 P HA -0.120 nan 4.420 nan 0.000 0.216 129 P C 1.723 178.882 177.300 -0.234 0.000 1.153 129 P CA 2.367 65.395 63.100 -0.120 0.000 0.858 129 P CB -0.356 31.323 31.700 -0.034 0.000 0.789 130 G N -0.106 108.539 108.800 -0.257 0.000 2.479 130 G HA2 -0.228 3.891 3.960 0.265 0.000 0.220 130 G HA3 -0.228 3.891 3.960 0.265 0.000 0.220 130 G C 1.570 176.229 174.900 -0.401 0.000 1.115 130 G CA 0.713 45.675 45.100 -0.231 0.000 0.757 130 G HN 0.348 nan 8.290 nan 0.000 0.560 131 A N 0.865 123.230 122.820 -0.757 0.000 2.070 131 A HA -0.018 4.461 4.320 0.265 0.000 0.220 131 A C 2.096 179.544 177.584 -0.227 0.000 1.159 131 A CA 1.657 53.437 52.037 -0.429 0.000 0.656 131 A CB -0.263 18.510 19.000 -0.379 0.000 0.800 131 A HN 0.512 nan 8.150 nan 0.000 0.453 132 E N -0.599 119.462 120.200 -0.232 0.000 2.208 132 E HA -0.119 4.390 4.350 0.265 0.000 0.193 132 E C 1.899 178.367 176.600 -0.220 0.000 0.988 132 E CA 0.996 57.292 56.400 -0.173 0.000 0.828 132 E CB -0.262 29.349 29.700 -0.149 0.000 0.763 132 E HN 0.700 nan 8.360 nan 0.000 0.478 133 M N -0.482 118.910 119.600 -0.347 0.000 2.067 133 M HA -0.119 4.520 4.480 0.265 0.000 0.260 133 M C 1.205 177.032 176.300 -0.789 0.000 1.069 133 M CA 1.788 56.686 55.300 -0.671 0.000 1.117 133 M CB 0.007 32.026 32.600 -0.968 0.000 1.334 133 M HN 0.122 nan 8.290 nan 0.000 0.407 134 F N -1.971 117.953 119.950 -0.044 0.000 2.658 134 F HA 0.263 4.868 4.527 0.130 0.000 0.293 134 F C 1.790 177.635 175.800 0.075 0.000 0.986 134 F CA -0.329 57.678 58.000 0.011 0.000 1.182 134 F CB -0.344 38.621 39.000 -0.059 0.000 0.965 134 F HN -0.109 nan 8.300 nan 0.000 0.659 135 I N 0.460 121.091 120.570 0.102 0.000 2.202 135 I HA -0.281 4.048 4.170 0.265 0.000 0.242 135 I C 2.577 178.800 176.117 0.177 0.000 1.091 135 I CA 1.563 62.947 61.300 0.141 0.000 1.368 135 I CB -0.424 37.592 38.000 0.027 0.000 1.058 135 I HN 0.232 nan 8.210 nan 0.000 0.410 136 Q N 1.052 120.895 119.800 0.072 0.000 2.112 136 Q HA -0.209 4.290 4.340 0.265 0.000 0.206 136 Q C 2.172 178.214 176.000 0.071 0.000 0.987 136 Q CA 2.044 57.876 55.803 0.048 0.000 0.858 136 Q CB -0.339 28.392 28.738 -0.012 0.000 0.905 136 Q HN 0.576 nan 8.270 nan 0.000 0.420 137 G N -0.701 108.151 108.800 0.088 0.000 2.509 137 G HA2 -0.073 4.046 3.960 0.265 0.000 0.218 137 G HA3 -0.073 4.046 3.960 0.265 0.000 0.218 137 G C 1.088 176.049 174.900 0.102 0.000 1.124 137 G CA 0.681 45.831 45.100 0.084 0.000 0.776 137 G HN 0.455 nan 8.290 nan 0.000 0.547 138 A N -0.026 122.891 122.820 0.162 0.000 2.288 138 A HA 0.704 5.183 4.320 0.265 0.000 0.216 138 A C 2.448 180.104 177.584 0.120 0.000 1.199 138 A CA 1.184 53.300 52.037 0.131 0.000 0.891 138 A CB -0.087 19.008 19.000 0.159 0.000 0.923 138 A HN 0.464 nan 8.150 nan 0.000 0.500 139 A N 1.021 123.921 122.820 0.134 0.000 1.892 139 A HA -0.247 4.232 4.320 0.265 0.000 0.218 139 A C 1.679 179.305 177.584 0.070 0.000 1.188 139 A CA 2.243 54.349 52.037 0.115 0.000 0.631 139 A CB -0.602 18.453 19.000 0.093 0.000 0.822 139 A HN 0.410 nan 8.150 nan 0.000 0.447 140 D N -0.958 119.465 120.400 0.039 0.000 2.117 140 D HA -0.131 4.667 4.640 0.265 0.000 0.197 140 D C 1.942 178.252 176.300 0.017 0.000 0.987 140 D CA 1.469 55.476 54.000 0.012 0.000 0.829 140 D CB -0.296 40.503 40.800 -0.001 0.000 0.961 140 D HN 0.708 nan 8.370 nan 0.000 0.460 141 E N -0.070 120.144 120.200 0.023 0.000 2.106 141 E HA -0.112 4.397 4.350 0.265 0.000 0.192 141 E C 2.143 178.761 176.600 0.031 0.000 0.984 141 E CA 0.453 56.863 56.400 0.016 0.000 0.806 141 E CB -0.004 29.697 29.700 0.003 0.000 0.750 141 E HN 0.267 nan 8.360 nan 0.000 0.458 142 I N 0.716 121.319 120.570 0.054 0.000 2.252 142 I HA -0.247 4.081 4.170 0.265 0.000 0.245 142 I C 2.526 178.713 176.117 0.116 0.000 1.102 142 I CA 0.937 62.288 61.300 0.086 0.000 1.385 142 I CB -0.304 37.778 38.000 0.136 0.000 1.064 142 I HN 0.161 nan 8.210 nan 0.000 0.414 143 A N 0.858 123.736 122.820 0.098 0.000 1.902 143 A HA -0.188 4.290 4.320 0.265 0.000 0.217 143 A C 2.392 180.015 177.584 0.065 0.000 1.181 143 A CA 1.332 53.420 52.037 0.084 0.000 0.623 143 A CB -0.536 18.444 19.000 -0.034 0.000 0.818 143 A HN 0.297 nan 8.150 nan 0.000 0.443 144 R N -1.215 119.305 120.500 0.032 0.000 2.096 144 R HA -0.122 4.377 4.340 0.265 0.000 0.235 144 R C 2.315 178.647 176.300 0.052 0.000 1.127 144 R CA 1.575 57.691 56.100 0.026 0.000 0.968 144 R CB -0.442 29.865 30.300 0.011 0.000 0.861 144 R HN 0.719 nan 8.270 nan 0.000 0.440 145 M N 0.176 119.813 119.600 0.061 0.000 2.117 145 M HA -0.098 4.541 4.480 0.265 0.000 0.262 145 M C 2.055 178.409 176.300 0.090 0.000 1.065 145 M CA 2.110 57.446 55.300 0.060 0.000 1.114 145 M CB -0.350 32.280 32.600 0.050 0.000 1.361 145 M HN 0.212 nan 8.290 nan 0.000 0.408 146 G N -0.138 108.753 108.800 0.152 0.000 2.446 146 G HA2 -0.188 3.931 3.960 0.265 0.000 0.217 146 G HA3 -0.188 3.931 3.960 0.265 0.000 0.217 146 G C 1.330 176.353 174.900 0.206 0.000 1.168 146 G CA 1.130 46.355 45.100 0.208 0.000 0.771 146 G HN 0.407 nan 8.290 nan 0.000 0.551 147 V N 1.404 121.438 119.914 0.201 0.000 2.332 147 V HA -0.170 4.108 4.120 0.265 0.000 0.248 147 V C 2.574 178.717 176.094 0.082 0.000 1.055 147 V CA 2.189 64.572 62.300 0.139 0.000 1.038 147 V CB -0.424 31.440 31.823 0.068 0.000 0.651 147 V HN 0.285 nan 8.190 nan 0.000 0.450 148 D N 0.095 120.532 120.400 0.063 0.000 2.144 148 D HA -0.112 4.686 4.640 0.265 0.000 0.199 148 D C 1.971 178.293 176.300 0.037 0.000 0.984 148 D CA 1.183 55.207 54.000 0.041 0.000 0.834 148 D CB -0.158 40.661 40.800 0.032 0.000 0.955 148 D HN 0.361 nan 8.370 nan 0.000 0.465 149 L N -0.563 120.686 121.223 0.044 0.000 2.552 149 L HA 0.105 4.604 4.340 0.265 0.000 0.227 149 L C 1.448 178.332 176.870 0.023 0.000 1.146 149 L CA 0.507 55.365 54.840 0.030 0.000 0.858 149 L CB -0.144 41.932 42.059 0.029 0.000 0.969 149 L HN 0.128 nan 8.230 nan 0.000 0.451 150 G N 0.080 108.901 108.800 0.035 0.000 2.132 150 G HA2 -0.236 3.882 3.960 0.265 0.000 0.234 150 G HA3 -0.236 3.882 3.960 0.265 0.000 0.234 150 G C 0.208 175.111 174.900 0.006 0.000 0.989 150 G CA -0.015 45.100 45.100 0.025 0.000 0.676 150 G HN 0.086 nan 8.290 nan 0.000 0.522 151 V N 1.029 120.943 119.914 0.000 0.000 2.655 151 V HA 0.351 4.630 4.120 0.265 0.000 0.300 151 V C 1.511 177.555 176.094 -0.084 0.000 1.044 151 V CA 1.281 63.505 62.300 -0.126 0.000 1.095 151 V CB 1.428 33.089 31.823 -0.270 0.000 0.952 151 V HN 0.621 nan 8.190 nan 0.000 0.485 152 K N 2.083 122.377 120.400 -0.176 0.000 2.412 152 K HA 0.284 4.763 4.320 0.265 0.000 0.202 152 K C 0.032 176.582 176.600 -0.084 0.000 1.102 152 K CA -0.281 55.995 56.287 -0.019 0.000 1.027 152 K CB 0.587 33.072 32.500 -0.024 0.000 0.931 152 K HN 0.549 nan 8.250 nan 0.000 0.557 153 N N 0.978 119.391 118.700 -0.479 0.000 2.342 153 N HA 0.314 5.213 4.740 0.265 0.000 0.293 153 N C -1.521 173.576 175.510 -0.689 0.000 1.026 153 N CA -0.334 52.347 53.050 -0.616 0.000 0.857 153 N CB 1.272 38.859 38.487 -1.499 0.000 1.256 153 N HN 0.017 nan 8.380 nan 0.000 0.484 154 Y N -0.518 119.747 120.300 -0.059 0.000 2.609 154 Y HA 0.545 5.252 4.550 0.261 0.000 0.342 154 Y C -0.181 175.828 175.900 0.181 0.000 1.058 154 Y CA -1.020 57.127 58.100 0.078 0.000 1.055 154 Y CB 1.856 40.336 38.460 0.033 0.000 1.292 154 Y HN 0.067 nan 8.280 nan 0.000 0.476 155 V N 1.333 121.434 119.914 0.312 0.000 2.531 155 V HA 0.880 5.159 4.120 0.265 0.000 0.301 155 V C -0.130 176.056 176.094 0.153 0.000 1.034 155 V CA -0.576 61.845 62.300 0.202 0.000 0.865 155 V CB 1.417 33.327 31.823 0.145 0.000 0.995 155 V HN 0.931 nan 8.190 nan 0.000 0.424 156 G N 4.130 112.993 108.800 0.106 0.000 2.642 156 G HA2 0.775 4.894 3.960 0.265 0.000 0.293 156 G HA3 0.775 4.894 3.960 0.265 0.000 0.293 156 G C -3.218 171.717 174.900 0.058 0.000 1.341 156 G CA -1.647 43.498 45.100 0.075 0.000 0.916 156 G HN 0.488 nan 8.290 nan 0.000 0.474 157 P HA 0.129 nan 4.420 nan 0.000 0.282 157 P C 0.701 178.024 177.300 0.038 0.000 1.274 157 P CA 0.041 63.166 63.100 0.042 0.000 0.770 157 P CB 1.983 33.703 31.700 0.033 0.000 0.867 158 S N 3.155 118.880 115.700 0.042 0.000 2.428 158 S HA -0.101 4.528 4.470 0.265 0.000 0.230 158 S C 1.670 176.292 174.600 0.038 0.000 1.014 158 S CA 1.900 60.128 58.200 0.045 0.000 0.957 158 S CB -0.998 62.223 63.200 0.034 0.000 0.784 158 S HN 0.613 nan 8.310 nan 0.000 0.499 159 T N -0.428 114.143 114.554 0.029 0.000 3.051 159 T HA 0.111 4.620 4.350 0.265 0.000 0.269 159 T C 0.807 175.513 174.700 0.011 0.000 1.127 159 T CA 0.369 62.480 62.100 0.019 0.000 1.107 159 T CB -0.294 68.585 68.868 0.018 0.000 0.898 159 T HN 0.359 nan 8.240 nan 0.000 0.517 160 R N 1.002 121.506 120.500 0.008 0.000 2.639 160 R HA 0.276 4.775 4.340 0.265 0.000 0.273 160 R C -2.535 173.753 176.300 -0.019 0.000 1.732 160 R CA -1.778 54.316 56.100 -0.009 0.000 1.586 160 R CB 1.333 31.619 30.300 -0.024 0.000 1.263 160 R HN 0.146 nan 8.270 nan 0.000 0.615 161 P HA -0.290 nan 4.420 nan 0.000 0.217 161 P C 1.344 178.540 177.300 -0.174 0.000 1.151 161 P CA 1.310 64.425 63.100 0.024 0.000 0.849 161 P CB 0.318 32.104 31.700 0.144 0.000 0.787 162 E N -0.288 119.832 120.200 -0.134 0.000 2.150 162 E HA -0.180 4.328 4.350 0.265 0.000 0.193 162 E C 1.746 178.223 176.600 -0.206 0.000 0.985 162 E CA 1.163 57.449 56.400 -0.190 0.000 0.814 162 E CB -0.612 29.027 29.700 -0.101 0.000 0.752 162 E HN 0.157 nan 8.360 nan 0.000 0.466 163 R N 0.399 120.814 120.500 -0.142 0.000 2.093 163 R HA 0.046 4.545 4.340 0.265 0.000 0.224 163 R C 2.487 178.702 176.300 -0.142 0.000 1.101 163 R CA 0.637 56.669 56.100 -0.113 0.000 0.979 163 R CB -1.074 29.189 30.300 -0.062 0.000 0.877 163 R HN 0.250 nan 8.270 nan 0.000 0.441 164 L N 0.875 122.003 121.223 -0.158 0.000 2.046 164 L HA -0.074 4.425 4.340 0.265 0.000 0.208 164 L C 2.351 179.041 176.870 -0.300 0.000 1.077 164 L CA 1.775 56.529 54.840 -0.144 0.000 0.747 164 L CB -0.778 41.257 42.059 -0.041 0.000 0.896 164 L HN 0.084 nan 8.230 nan 0.000 0.432 165 S N -0.914 114.396 115.700 -0.650 0.000 2.368 165 S HA -0.239 4.390 4.470 0.265 0.000 0.225 165 S C 2.259 176.641 174.600 -0.364 0.000 1.030 165 S CA 1.327 59.014 58.200 -0.855 0.000 0.999 165 S CB -0.327 62.145 63.200 -1.214 0.000 0.844 165 S HN 0.491 nan 8.310 nan 0.000 0.459 166 R N 0.931 121.271 120.500 -0.267 0.000 2.091 166 R HA -0.004 4.495 4.340 0.265 0.000 0.238 166 R C 2.158 178.375 176.300 -0.138 0.000 1.136 166 R CA 1.636 57.639 56.100 -0.162 0.000 0.959 166 R CB -1.183 29.044 30.300 -0.121 0.000 0.856 166 R HN 0.470 nan 8.270 nan 0.000 0.437 167 L N 0.648 121.788 121.223 -0.138 0.000 2.042 167 L HA -0.116 4.382 4.340 0.265 0.000 0.210 167 L C 2.271 179.043 176.870 -0.163 0.000 1.076 167 L CA 2.150 56.910 54.840 -0.134 0.000 0.749 167 L CB -0.774 41.228 42.059 -0.094 0.000 0.893 167 L HN 0.181 nan 8.230 nan 0.000 0.432 168 R N 0.226 120.651 120.500 -0.126 0.000 2.081 168 R HA -0.153 4.345 4.340 0.265 0.000 0.235 168 R C 2.087 178.339 176.300 -0.081 0.000 1.131 168 R CA 1.945 57.996 56.100 -0.080 0.000 0.960 168 R CB -0.564 29.744 30.300 0.013 0.000 0.856 168 R HN 0.605 nan 8.270 nan 0.000 0.436 169 E N -0.068 120.080 120.200 -0.087 0.000 2.058 169 E HA -0.190 4.319 4.350 0.265 0.000 0.194 169 E C 2.056 178.610 176.600 -0.078 0.000 0.997 169 E CA 1.759 58.119 56.400 -0.067 0.000 0.801 169 E CB -0.235 29.423 29.700 -0.070 0.000 0.746 169 E HN 0.396 nan 8.360 nan 0.000 0.450 170 I N 1.432 121.938 120.570 -0.106 0.000 2.179 170 I HA -0.235 4.094 4.170 0.265 0.000 0.242 170 I C 2.663 178.695 176.117 -0.143 0.000 1.088 170 I CA 1.077 62.310 61.300 -0.112 0.000 1.357 170 I CB -0.401 37.526 38.000 -0.122 0.000 1.051 170 I HN 0.189 nan 8.210 nan 0.000 0.409 171 I N -1.015 119.417 120.570 -0.230 0.000 3.059 171 I HA 0.316 4.645 4.170 0.265 0.000 0.270 171 I C 1.027 177.076 176.117 -0.112 0.000 1.238 171 I CA 0.437 61.574 61.300 -0.272 0.000 1.478 171 I CB -0.718 36.910 38.000 -0.620 0.000 1.097 171 I HN 0.248 nan 8.210 nan 0.000 0.455 172 G N 1.597 110.352 108.800 -0.075 0.000 2.730 172 G HA2 -0.222 3.896 3.960 0.265 0.000 0.686 172 G HA3 -0.222 3.896 3.960 0.265 0.000 0.686 172 G C -0.135 174.765 174.900 0.000 0.000 1.343 172 G CA 0.012 45.098 45.100 -0.023 0.000 0.826 172 G HN 0.439 nan 8.290 nan 0.000 0.582 173 Q N -0.322 119.489 119.800 0.019 0.000 2.369 173 Q HA 0.013 4.512 4.340 0.265 0.000 0.206 173 Q C 1.687 177.720 176.000 0.055 0.000 0.963 173 Q CA 1.594 57.419 55.803 0.037 0.000 0.894 173 Q CB 0.093 28.853 28.738 0.036 0.000 0.965 173 Q HN 0.657 nan 8.270 nan 0.000 0.475 174 D N 0.082 120.513 120.400 0.052 0.000 2.249 174 D HA -0.009 4.790 4.640 0.265 0.000 0.205 174 D C 0.219 176.580 176.300 0.101 0.000 0.962 174 D CA 0.385 54.425 54.000 0.067 0.000 0.860 174 D CB 0.251 41.080 40.800 0.049 0.000 0.955 174 D HN -0.044 nan 8.370 nan 0.000 0.505 175 S N -0.030 115.735 115.700 0.108 0.000 2.600 175 S HA 0.218 4.847 4.470 0.265 0.000 0.265 175 S C -0.241 174.497 174.600 0.231 0.000 1.325 175 S CA -0.566 57.739 58.200 0.176 0.000 1.002 175 S CB 0.576 63.893 63.200 0.195 0.000 0.921 175 S HN 0.082 nan 8.310 nan 0.000 0.554 176 F N 1.951 121.950 119.950 0.082 0.000 2.420 176 F HA 0.649 5.335 4.527 0.265 0.000 0.342 176 F C -0.694 175.196 175.800 0.150 0.000 1.113 176 F CA -1.141 56.904 58.000 0.076 0.000 1.059 176 F CB 0.916 39.918 39.000 0.003 0.000 1.128 176 F HN 0.313 nan 8.300 nan 0.000 0.475 177 L N 8.306 129.294 121.223 -0.392 0.000 2.409 177 L HA 0.626 5.125 4.340 0.265 0.000 0.272 177 L C -1.201 175.485 176.870 -0.305 0.000 0.980 177 L CA -0.692 54.043 54.840 -0.174 0.000 0.826 177 L CB 1.510 43.540 42.059 -0.048 0.000 1.268 177 L HN 0.568 nan 8.230 nan 0.000 0.407 178 I N 0.783 121.311 120.570 -0.070 0.000 2.693 178 I HA 0.847 5.176 4.170 0.265 0.000 0.303 178 I C -0.692 175.431 176.117 0.010 0.000 1.025 178 I CA -0.584 60.680 61.300 -0.059 0.000 1.086 178 I CB 2.224 40.227 38.000 0.006 0.000 1.268 178 I HN 0.614 nan 8.210 nan 0.000 0.440 179 S N 5.314 121.014 115.700 -0.000 0.000 2.677 179 S HA 0.660 5.288 4.470 0.265 0.000 0.283 179 S C -2.863 171.747 174.600 0.016 0.000 1.159 179 S CA -1.084 57.128 58.200 0.021 0.000 1.001 179 S CB 1.858 65.077 63.200 0.032 0.000 1.032 179 S HN 0.661 nan 8.310 nan 0.000 0.487 180 P HA 0.615 nan 4.420 nan 0.000 0.285 180 P C 0.431 177.747 177.300 0.026 0.000 1.280 180 P CA -0.037 63.074 63.100 0.018 0.000 0.862 180 P CB 1.384 33.094 31.700 0.017 0.000 1.153 181 G N -0.958 107.854 108.800 0.021 0.000 2.168 181 G HA2 -0.133 3.986 3.960 0.265 0.000 0.197 181 G HA3 -0.133 3.986 3.960 0.265 0.000 0.197 181 G C -0.349 174.557 174.900 0.010 0.000 0.997 181 G CA -0.289 44.825 45.100 0.023 0.000 0.658 181 G HN 0.473 nan 8.290 nan 0.000 0.513 182 V N 0.916 120.831 119.914 0.002 0.000 2.461 182 V HA 0.664 4.943 4.120 0.265 0.000 0.275 182 V C 1.548 177.628 176.094 -0.023 0.000 1.047 182 V CA 1.290 63.585 62.300 -0.008 0.000 0.955 182 V CB 0.519 32.336 31.823 -0.010 0.000 0.988 182 V HN 1.944 nan 8.190 nan 0.000 0.471 183 G N 4.984 113.769 108.800 -0.026 0.000 3.226 183 G HA2 -0.211 3.908 3.960 0.265 0.000 0.270 183 G HA3 -0.211 3.908 3.960 0.265 0.000 0.270 183 G C 1.176 176.053 174.900 -0.038 0.000 1.592 183 G CA 0.364 45.440 45.100 -0.039 0.000 1.055 183 G HN 1.341 nan 8.290 nan 0.000 0.582 184 A N -0.103 122.685 122.820 -0.053 0.000 1.903 184 A HA -0.112 4.367 4.320 0.265 0.000 0.219 184 A C 2.220 179.790 177.584 -0.024 0.000 1.191 184 A CA 2.736 54.743 52.037 -0.049 0.000 0.638 184 A CB -0.648 18.311 19.000 -0.068 0.000 0.823 184 A HN 0.822 nan 8.150 nan 0.000 0.451 185 Q N -2.103 117.690 119.800 -0.012 0.000 2.444 185 Q HA 0.281 4.780 4.340 0.265 0.000 0.206 185 Q C 1.212 177.214 176.000 0.004 0.000 0.948 185 Q CA 0.433 56.238 55.803 0.005 0.000 0.946 185 Q CB 0.176 28.926 28.738 0.020 0.000 1.027 185 Q HN 0.943 nan 8.270 nan 0.000 0.513 186 G N 0.089 108.886 108.800 -0.004 0.000 2.218 186 G HA2 -0.210 3.909 3.960 0.265 0.000 0.216 186 G HA3 -0.210 3.909 3.960 0.265 0.000 0.216 186 G C 0.387 175.287 174.900 0.000 0.000 0.994 186 G CA -0.468 44.630 45.100 -0.003 0.000 0.637 186 G HN 0.512 nan 8.290 nan 0.000 0.505 187 G N 0.105 108.907 108.800 0.004 0.000 2.483 187 G HA2 0.454 4.573 3.960 0.265 0.000 0.248 187 G HA3 0.454 4.573 3.960 0.265 0.000 0.248 187 G C -0.475 174.426 174.900 0.002 0.000 1.248 187 G CA 0.634 45.739 45.100 0.009 0.000 0.838 187 G HN 0.418 nan 8.290 nan 0.000 0.566 188 D N 1.765 122.169 120.400 0.006 0.000 2.198 188 D HA 0.383 5.182 4.640 0.265 0.000 0.245 188 D C -1.311 174.985 176.300 -0.007 0.000 1.079 188 D CA -1.717 52.281 54.000 -0.003 0.000 0.854 188 D CB 2.093 42.892 40.800 -0.002 0.000 1.148 188 D HN 0.028 nan 8.370 nan 0.000 0.456 189 P HA -0.085 nan 4.420 nan 0.000 0.213 189 P C 1.325 178.607 177.300 -0.029 0.000 1.170 189 P CA 1.378 64.465 63.100 -0.022 0.000 0.902 189 P CB 0.069 31.751 31.700 -0.029 0.000 0.789 190 G N -0.072 108.707 108.800 -0.035 0.000 2.446 190 G HA2 -0.255 3.863 3.960 0.265 0.000 0.217 190 G HA3 -0.255 3.863 3.960 0.265 0.000 0.217 190 G C 1.539 176.396 174.900 -0.071 0.000 1.168 190 G CA 0.718 45.788 45.100 -0.050 0.000 0.771 190 G HN 0.200 nan 8.290 nan 0.000 0.551 191 E N 0.382 120.552 120.200 -0.049 0.000 2.110 191 E HA -0.094 4.415 4.350 0.265 0.000 0.193 191 E C 2.798 179.367 176.600 -0.052 0.000 0.988 191 E CA 1.376 57.745 56.400 -0.052 0.000 0.804 191 E CB -0.737 28.970 29.700 0.012 0.000 0.745 191 E HN 0.352 nan 8.360 nan 0.000 0.458 192 T N 1.802 116.356 114.554 -0.001 0.000 2.746 192 T HA -0.081 4.428 4.350 0.265 0.000 0.267 192 T C 1.968 176.660 174.700 -0.014 0.000 1.039 192 T CA 0.715 62.842 62.100 0.045 0.000 1.142 192 T CB -0.169 68.720 68.868 0.035 0.000 0.866 192 T HN 0.117 nan 8.240 nan 0.000 0.444 193 L N 0.535 121.715 121.223 -0.071 0.000 2.622 193 L HA 0.059 4.558 4.340 0.265 0.000 0.233 193 L C 2.560 179.312 176.870 -0.196 0.000 1.156 193 L CA 0.591 55.374 54.840 -0.095 0.000 0.866 193 L CB -0.408 41.609 42.059 -0.069 0.000 0.980 193 L HN 0.173 nan 8.230 nan 0.000 0.448 194 R N -0.685 119.584 120.500 -0.384 0.000 2.148 194 R HA -0.082 4.417 4.340 0.265 0.000 0.227 194 R C 1.388 177.204 176.300 -0.807 0.000 1.103 194 R CA 1.294 56.976 56.100 -0.697 0.000 0.983 194 R CB 0.021 29.632 30.300 -1.148 0.000 0.874 194 R HN 0.295 nan 8.270 nan 0.000 0.451 195 F N -1.126 118.810 119.950 -0.024 0.000 2.640 195 F HA 0.373 5.062 4.527 0.269 0.000 0.285 195 F C 0.862 176.634 175.800 -0.046 0.000 1.031 195 F CA -0.642 57.340 58.000 -0.031 0.000 1.240 195 F CB -0.172 38.810 39.000 -0.030 0.000 1.011 195 F HN -0.185 nan 8.300 nan 0.000 0.656 196 A N 0.625 123.502 122.820 0.096 0.000 2.304 196 A HA 0.310 4.789 4.320 0.265 0.000 0.301 196 A C 0.808 178.350 177.584 -0.070 0.000 1.132 196 A CA -0.338 51.697 52.037 -0.002 0.000 0.819 196 A CB 0.245 19.245 19.000 -0.001 0.000 1.094 196 A HN 0.235 nan 8.150 nan 0.000 0.492 197 D N 0.434 120.727 120.400 -0.178 0.000 2.183 197 D HA 0.179 4.978 4.640 0.265 0.000 0.203 197 D C 0.682 176.927 176.300 -0.093 0.000 0.969 197 D CA 1.843 55.747 54.000 -0.160 0.000 0.842 197 D CB 0.262 40.846 40.800 -0.361 0.000 0.957 197 D HN 0.672 nan 8.370 nan 0.000 0.484 198 A N 0.509 123.243 122.820 -0.142 0.000 2.572 198 A HA 0.585 5.064 4.320 0.265 0.000 0.295 198 A C -0.754 176.811 177.584 -0.032 0.000 1.072 198 A CA -0.804 51.214 52.037 -0.032 0.000 0.691 198 A CB 1.303 20.335 19.000 0.053 0.000 1.291 198 A HN 0.112 nan 8.150 nan 0.000 0.404 199 I N -0.730 119.837 120.570 -0.006 0.000 2.525 199 I HA 0.731 5.060 4.170 0.265 0.000 0.301 199 I C -0.799 175.318 176.117 -0.001 0.000 0.992 199 I CA -0.808 60.489 61.300 -0.005 0.000 1.162 199 I CB 1.473 39.470 38.000 -0.006 0.000 1.332 199 I HN 0.472 nan 8.210 nan 0.000 0.458 200 I N 5.432 126.000 120.570 -0.003 0.000 2.336 200 I HA 0.463 4.792 4.170 0.265 0.000 0.292 200 I C -0.703 175.414 176.117 0.001 0.000 0.991 200 I CA -0.836 60.462 61.300 -0.003 0.000 1.227 200 I CB 1.890 39.883 38.000 -0.011 0.000 1.366 200 I HN 0.358 nan 8.210 nan 0.000 0.466 201 V N 5.538 125.456 119.914 0.006 0.000 2.577 201 V HA 0.536 4.815 4.120 0.265 0.000 0.303 201 V C 0.461 176.567 176.094 0.020 0.000 1.042 201 V CA -0.323 61.975 62.300 -0.004 0.000 0.872 201 V CB 1.406 33.218 31.823 -0.019 0.000 0.998 201 V HN 0.969 nan 8.190 nan 0.000 0.423 202 G N 3.118 111.917 108.800 -0.003 0.000 2.508 202 G HA2 0.129 4.248 3.960 0.265 0.000 0.217 202 G HA3 0.129 4.248 3.960 0.265 0.000 0.217 202 G C 1.083 175.721 174.900 -0.437 0.000 2.004 202 G CA -0.119 45.009 45.100 0.047 0.000 0.750 202 G HN 0.542 nan 8.290 nan 0.000 0.730 203 R N 0.566 120.622 120.500 -0.739 0.000 2.119 203 R HA -0.101 4.397 4.340 0.265 0.000 0.246 203 R C 2.823 178.829 176.300 -0.490 0.000 1.146 203 R CA 1.738 57.275 56.100 -0.938 0.000 0.962 203 R CB -0.528 29.482 30.300 -0.484 0.000 0.863 203 R HN 0.300 nan 8.270 nan 0.000 0.442 204 S N 0.190 115.726 115.700 -0.272 0.000 2.440 204 S HA -0.122 4.507 4.470 0.265 0.000 0.240 204 S C 1.734 176.249 174.600 -0.142 0.000 1.014 204 S CA 1.063 59.165 58.200 -0.163 0.000 0.980 204 S CB -0.100 63.035 63.200 -0.108 0.000 0.775 204 S HN 0.262 nan 8.310 nan 0.000 0.499 205 I N -0.512 119.963 120.570 -0.159 0.000 3.196 205 I HA 0.009 4.338 4.170 0.265 0.000 0.248 205 I C 2.012 178.120 176.117 -0.015 0.000 1.105 205 I CA 0.365 61.625 61.300 -0.067 0.000 1.482 205 I CB -0.389 37.607 38.000 -0.007 0.000 1.400 205 I HN 0.345 nan 8.210 nan 0.000 0.464 206 Y N 1.080 121.381 120.300 0.002 0.000 2.574 206 Y HA 0.088 4.796 4.550 0.264 0.000 0.294 206 Y C 1.655 177.562 175.900 0.012 0.000 1.142 206 Y CA 0.857 58.963 58.100 0.011 0.000 1.314 206 Y CB -0.879 37.593 38.460 0.019 0.000 0.991 206 Y HN 0.085 nan 8.280 nan 0.000 0.555 207 L N 0.353 121.534 121.223 -0.070 0.000 2.616 207 L HA 0.452 4.951 4.340 0.265 0.000 0.229 207 L C 1.348 178.212 176.870 -0.010 0.000 1.110 207 L CA -0.136 54.699 54.840 -0.007 0.000 0.884 207 L CB -0.242 41.748 42.059 -0.114 0.000 1.115 207 L HN 0.260 nan 8.230 nan 0.000 0.481 208 A N 0.171 122.976 122.820 -0.024 0.000 2.445 208 A HA -0.003 4.476 4.320 0.265 0.000 0.242 208 A C 0.874 178.464 177.584 0.010 0.000 1.075 208 A CA -0.179 51.848 52.037 -0.016 0.000 0.777 208 A CB 0.203 19.188 19.000 -0.025 0.000 1.013 208 A HN 0.203 nan 8.150 nan 0.000 0.493 209 D N 0.354 120.758 120.400 0.006 0.000 2.149 209 D HA -0.128 4.670 4.640 0.265 0.000 0.198 209 D C 0.533 176.845 176.300 0.020 0.000 0.990 209 D CA 1.743 55.752 54.000 0.014 0.000 0.839 209 D CB 0.078 40.883 40.800 0.009 0.000 0.948 209 D HN 0.726 nan 8.370 nan 0.000 0.460 210 N N -0.149 118.560 118.700 0.015 0.000 2.746 210 N HA 0.128 5.026 4.740 0.265 0.000 0.250 210 N C -2.235 173.287 175.510 0.021 0.000 1.146 210 N CA -1.531 51.533 53.050 0.022 0.000 0.828 210 N CB 1.891 40.389 38.487 0.018 0.000 1.158 210 N HN -0.315 nan 8.380 nan 0.000 0.519 211 P HA -0.194 nan 4.420 nan 0.000 0.215 211 P C 1.106 178.428 177.300 0.037 0.000 1.157 211 P CA 1.286 64.409 63.100 0.038 0.000 0.874 211 P CB 0.285 32.024 31.700 0.065 0.000 0.790 212 A N -0.132 122.735 122.820 0.078 0.000 1.883 212 A HA -0.178 4.301 4.320 0.265 0.000 0.217 212 A C 2.342 179.946 177.584 0.033 0.000 1.186 212 A CA 2.360 54.491 52.037 0.157 0.000 0.624 212 A CB -1.664 17.462 19.000 0.210 0.000 0.822 212 A HN 0.210 nan 8.150 nan 0.000 0.444 213 A N -0.380 122.448 122.820 0.013 0.000 1.930 213 A HA 0.201 4.679 4.320 0.265 0.000 0.217 213 A C 2.472 180.000 177.584 -0.094 0.000 1.175 213 A CA 1.959 53.976 52.037 -0.034 0.000 0.627 213 A CB -0.908 18.087 19.000 -0.008 0.000 0.815 213 A HN 1.035 nan 8.150 nan 0.000 0.443 214 A N -0.014 122.759 122.820 -0.078 0.000 1.877 214 A HA 0.164 4.643 4.320 0.265 0.000 0.216 214 A C 2.515 180.009 177.584 -0.150 0.000 1.186 214 A CA 2.072 54.055 52.037 -0.091 0.000 0.620 214 A CB -1.040 17.922 19.000 -0.062 0.000 0.822 214 A HN 1.031 nan 8.150 nan 0.000 0.443 215 A N -0.204 122.495 122.820 -0.203 0.000 1.902 215 A HA 0.180 4.659 4.320 0.265 0.000 0.217 215 A C 2.494 179.764 177.584 -0.525 0.000 1.181 215 A CA 2.042 53.891 52.037 -0.313 0.000 0.623 215 A CB -0.992 17.831 19.000 -0.296 0.000 0.818 215 A HN 1.060 nan 8.150 nan 0.000 0.443 216 A N -0.468 121.937 122.820 -0.691 0.000 1.933 216 A HA 0.119 4.598 4.320 0.265 0.000 0.218 216 A C 2.381 179.808 177.584 -0.261 0.000 1.175 216 A CA 1.920 53.602 52.037 -0.591 0.000 0.628 216 A CB -1.307 17.474 19.000 -0.366 0.000 0.814 216 A HN 0.702 nan 8.150 nan 0.000 0.444 217 G N -0.032 108.655 108.800 -0.188 0.000 2.402 217 G HA2 -0.155 3.964 3.960 0.265 0.000 0.216 217 G HA3 -0.155 3.964 3.960 0.265 0.000 0.216 217 G C 1.525 176.364 174.900 -0.102 0.000 1.162 217 G CA 1.060 46.093 45.100 -0.113 0.000 0.777 217 G HN 0.473 nan 8.290 nan 0.000 0.539 218 I N 0.529 121.027 120.570 -0.119 0.000 2.179 218 I HA -0.140 4.189 4.170 0.265 0.000 0.242 218 I C 2.643 178.711 176.117 -0.082 0.000 1.088 218 I CA 0.882 62.127 61.300 -0.090 0.000 1.357 218 I CB -0.190 37.756 38.000 -0.089 0.000 1.051 218 I HN 0.142 nan 8.210 nan 0.000 0.409 219 I N 0.487 120.990 120.570 -0.110 0.000 2.286 219 I HA -0.269 4.060 4.170 0.265 0.000 0.248 219 I C 2.579 178.666 176.117 -0.050 0.000 1.115 219 I CA 1.219 62.476 61.300 -0.073 0.000 1.392 219 I CB -0.293 37.656 38.000 -0.084 0.000 1.065 219 I HN 0.227 nan 8.210 nan 0.000 0.418 220 E N 1.304 121.467 120.200 -0.063 0.000 2.077 220 E HA -0.220 4.289 4.350 0.265 0.000 0.193 220 E C 2.199 178.780 176.600 -0.032 0.000 0.989 220 E CA 1.838 58.215 56.400 -0.038 0.000 0.800 220 E CB -0.166 29.509 29.700 -0.042 0.000 0.746 220 E HN 0.470 nan 8.360 nan 0.000 0.452 221 S N 0.034 115.710 115.700 -0.040 0.000 2.474 221 S HA -0.117 4.511 4.470 0.265 0.000 0.235 221 S C 1.744 176.326 174.600 -0.030 0.000 0.997 221 S CA 0.906 59.086 58.200 -0.034 0.000 0.949 221 S CB -0.652 62.525 63.200 -0.037 0.000 0.766 221 S HN 0.543 nan 8.310 nan 0.000 0.517 222 I N -1.735 118.817 120.570 -0.029 0.000 4.009 222 I HA 0.443 4.772 4.170 0.265 0.000 0.331 222 I C 1.345 177.452 176.117 -0.017 0.000 1.462 222 I CA -0.487 60.797 61.300 -0.026 0.000 1.117 222 I CB 0.227 38.211 38.000 -0.027 0.000 1.091 222 I HN 0.049 nan 8.210 nan 0.000 0.410 223 K N 1.789 122.181 120.400 -0.014 0.000 2.173 223 K HA -0.247 4.231 4.320 0.265 0.000 0.207 223 K C 1.128 177.725 176.600 -0.005 0.000 1.046 223 K CA 2.489 58.774 56.287 -0.005 0.000 0.929 223 K CB -1.175 31.323 32.500 -0.002 0.000 0.720 223 K HN 0.615 nan 8.250 nan 0.000 0.453 224 D N -0.198 120.195 120.400 -0.012 0.000 2.218 224 D HA -0.092 4.707 4.640 0.265 0.000 0.204 224 D C 0.330 176.621 176.300 -0.015 0.000 0.976 224 D CA 0.765 54.757 54.000 -0.014 0.000 0.853 224 D CB -0.064 40.724 40.800 -0.019 0.000 0.939 224 D HN 0.162 nan 8.370 nan 0.000 0.481 225 L N 0.000 121.212 121.223 -0.018 0.000 2.949 225 L HA 0.000 4.499 4.340 0.265 0.000 0.249 225 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 225 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502