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 1xf6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSRVVT NADSKAAYVG GADLQALKKF ISEGNKRLDS VNSIVSNASC DATA SEQUENCE IVSDAVSGMI CENPSLISPS GXCYTNRRMA ACLRDGEIIL RYVSYALLSG DATA SEQUENCE DASVLEDRCL NGLKETYSSL GVPANSNARA VSIMKACAVA FVNNTASQKK DATA SEQUENCE LSTPQGDCSG LASEVGGYFD KVTAAIS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.391 176.300 0.152 0.000 1.140 1 M CA 0.000 55.437 55.300 0.228 0.000 0.988 1 M CB 0.000 32.678 32.600 0.130 0.000 1.302 2 L N 4.489 125.797 121.223 0.143 0.000 2.288 2 L HA 0.290 4.628 4.340 -0.003 0.000 0.283 2 L C 0.121 176.929 176.870 -0.105 0.000 1.072 2 L CA -0.715 54.109 54.840 -0.027 0.000 0.862 2 L CB 0.527 42.642 42.059 0.094 0.000 1.245 2 L HN 0.750 nan 8.230 nan 0.000 0.432 3 D N 2.592 122.872 120.400 -0.199 0.000 2.182 3 D HA -0.166 4.472 4.640 -0.003 0.000 0.201 3 D C 2.029 178.235 176.300 -0.156 0.000 0.986 3 D CA 1.421 55.333 54.000 -0.147 0.000 0.847 3 D CB 0.333 41.034 40.800 -0.165 0.000 0.942 3 D HN 0.659 nan 8.370 nan 0.000 0.467 4 A N -0.181 122.455 122.820 -0.306 0.000 2.070 4 A HA -0.104 4.214 4.320 -0.003 0.000 0.220 4 A C 1.621 179.151 177.584 -0.091 0.000 1.159 4 A CA 0.726 52.583 52.037 -0.299 0.000 0.656 4 A CB -0.725 17.972 19.000 -0.506 0.000 0.800 4 A HN 0.290 nan 8.150 nan 0.000 0.453 5 F N -0.038 119.917 119.950 0.007 0.000 2.639 5 F HA 0.033 4.559 4.527 -0.003 0.000 0.302 5 F C 2.257 178.048 175.800 -0.016 0.000 1.097 5 F CA 0.058 58.066 58.000 0.015 0.000 1.294 5 F CB 0.267 39.343 39.000 0.126 0.000 1.027 5 F HN 0.324 nan 8.300 nan 0.000 0.550 6 S N 0.932 116.702 115.700 0.117 0.000 2.370 6 S HA -0.229 4.239 4.470 -0.003 0.000 0.226 6 S C 1.919 176.533 174.600 0.023 0.000 1.033 6 S CA 0.948 59.181 58.200 0.054 0.000 1.011 6 S CB -0.353 62.859 63.200 0.020 0.000 0.852 6 S HN 0.430 nan 8.310 nan 0.000 0.457 7 R N 0.441 120.953 120.500 0.020 0.000 2.153 7 R HA 0.150 4.488 4.340 -0.003 0.000 0.218 7 R C 2.292 178.576 176.300 -0.027 0.000 1.072 7 R CA 0.930 57.027 56.100 -0.006 0.000 0.990 7 R CB -0.576 29.718 30.300 -0.009 0.000 0.889 7 R HN 0.333 nan 8.270 nan 0.000 0.452 8 V N 1.132 121.032 119.914 -0.023 0.000 2.255 8 V HA -0.234 3.884 4.120 -0.003 0.000 0.247 8 V C 2.410 178.421 176.094 -0.138 0.000 1.051 8 V CA 2.110 64.355 62.300 -0.092 0.000 1.018 8 V CB -0.427 31.319 31.823 -0.128 0.000 0.641 8 V HN 0.295 nan 8.190 nan 0.000 0.445 9 V N -0.726 119.103 119.914 -0.143 0.000 2.809 9 V HA -0.084 4.034 4.120 -0.003 0.000 0.256 9 V C 2.093 178.134 176.094 -0.087 0.000 1.080 9 V CA 1.935 64.116 62.300 -0.198 0.000 1.102 9 V CB -1.157 30.502 31.823 -0.273 0.000 0.705 9 V HN 0.689 nan 8.190 nan 0.000 0.475 10 T N -2.920 111.601 114.554 -0.054 0.000 3.144 10 T HA 0.162 4.511 4.350 -0.003 0.000 0.249 10 T C 0.799 175.482 174.700 -0.030 0.000 1.089 10 T CA 0.292 62.373 62.100 -0.031 0.000 0.989 10 T CB -0.714 68.141 68.868 -0.022 0.000 0.992 10 T HN 0.507 nan 8.240 nan 0.000 0.540 11 N N 0.735 119.409 118.700 -0.043 0.000 2.708 11 N HA -0.199 4.540 4.740 -0.003 0.000 0.249 11 N C 0.954 176.445 175.510 -0.032 0.000 1.097 11 N CA 0.801 53.828 53.050 -0.039 0.000 0.710 11 N CB -1.452 37.021 38.487 -0.024 0.000 1.032 11 N HN 0.727 nan 8.380 nan 0.000 0.551 12 A N -0.654 122.148 122.820 -0.031 0.000 2.016 12 A HA 0.038 4.356 4.320 -0.003 0.000 0.217 12 A C 0.781 178.351 177.584 -0.025 0.000 1.162 12 A CA 1.886 53.909 52.037 -0.024 0.000 0.662 12 A CB 0.146 19.134 19.000 -0.020 0.000 0.812 12 A HN 0.616 nan 8.150 nan 0.000 0.450 13 D N -4.380 116.001 120.400 -0.031 0.000 2.639 13 D HA 0.367 5.005 4.640 -0.003 0.000 0.271 13 D C -0.387 175.888 176.300 -0.042 0.000 1.254 13 D CA -0.035 53.946 54.000 -0.031 0.000 0.810 13 D CB 0.459 41.242 40.800 -0.028 0.000 1.351 13 D HN -0.225 nan 8.370 nan 0.000 0.427 14 S N -1.168 114.508 115.700 -0.040 0.000 2.572 14 S HA 0.153 4.622 4.470 -0.003 0.000 0.228 14 S C 0.185 174.751 174.600 -0.056 0.000 0.963 14 S CA -0.504 57.667 58.200 -0.048 0.000 0.939 14 S CB -0.305 62.873 63.200 -0.038 0.000 0.804 14 S HN 0.231 nan 8.310 nan 0.000 0.480 15 K N 2.364 122.729 120.400 -0.058 0.000 2.350 15 K HA 0.446 4.765 4.320 -0.003 0.000 0.279 15 K C 0.245 176.771 176.600 -0.122 0.000 1.027 15 K CA -0.239 56.004 56.287 -0.073 0.000 0.969 15 K CB 0.636 33.100 32.500 -0.060 0.000 0.954 15 K HN 0.229 nan 8.250 nan 0.000 0.474 16 A N 2.038 124.755 122.820 -0.172 0.000 2.445 16 A HA 0.438 4.757 4.320 -0.003 0.000 0.242 16 A C -0.193 177.101 177.584 -0.483 0.000 1.075 16 A CA -0.180 51.669 52.037 -0.314 0.000 0.777 16 A CB 0.335 19.132 19.000 -0.339 0.000 1.013 16 A HN 0.761 nan 8.150 nan 0.000 0.493 17 A N 1.391 123.965 122.820 -0.411 0.000 2.365 17 A HA 0.738 5.056 4.320 -0.003 0.000 0.318 17 A C -1.107 176.380 177.584 -0.161 0.000 1.091 17 A CA -0.432 51.456 52.037 -0.248 0.000 0.763 17 A CB 0.788 19.901 19.000 0.187 0.000 1.248 17 A HN 0.793 nan 8.150 nan 0.000 0.442 18 Y N 0.663 121.078 120.300 0.192 0.000 2.391 18 Y HA 0.540 5.088 4.550 -0.003 0.000 0.341 18 Y C -0.332 175.623 175.900 0.092 0.000 0.965 18 Y CA -1.015 57.171 58.100 0.143 0.000 1.067 18 Y CB 2.576 41.078 38.460 0.070 0.000 1.199 18 Y HN 0.341 nan 8.280 nan 0.000 0.450 19 V N 3.284 123.355 119.914 0.261 0.000 2.357 19 V HA 0.712 4.830 4.120 -0.003 0.000 0.281 19 V C 0.031 176.182 176.094 0.096 0.000 1.015 19 V CA -0.430 61.929 62.300 0.100 0.000 0.827 19 V CB 0.996 32.824 31.823 0.009 0.000 1.018 19 V HN 0.968 nan 8.190 nan 0.000 0.432 20 G N 1.837 110.673 108.800 0.061 0.000 3.015 20 G HA2 0.790 4.748 3.960 -0.003 0.000 0.281 20 G HA3 0.790 4.748 3.960 -0.003 0.000 0.281 20 G C 0.337 175.246 174.900 0.015 0.000 1.386 20 G CA 0.123 45.244 45.100 0.035 0.000 0.959 20 G HN 1.270 nan 8.290 nan 0.000 0.522 21 G N -0.236 108.569 108.800 0.008 0.000 2.596 21 G HA2 0.091 4.049 3.960 -0.003 0.000 0.295 21 G HA3 0.091 4.049 3.960 -0.003 0.000 0.295 21 G C 1.627 176.527 174.900 0.000 0.000 1.240 21 G CA 1.882 46.983 45.100 0.002 0.000 0.985 21 G HN 1.932 nan 8.290 nan 0.000 0.555 22 A N -1.147 121.670 122.820 -0.004 0.000 1.972 22 A HA 0.028 4.346 4.320 -0.003 0.000 0.219 22 A C 2.027 179.603 177.584 -0.014 0.000 1.169 22 A CA 2.584 54.616 52.037 -0.007 0.000 0.635 22 A CB -0.552 18.442 19.000 -0.010 0.000 0.810 22 A HN 0.659 nan 8.150 nan 0.000 0.446 23 D N -0.568 119.820 120.400 -0.020 0.000 2.144 23 D HA -0.114 4.524 4.640 -0.003 0.000 0.199 23 D C 1.783 178.063 176.300 -0.033 0.000 0.984 23 D CA 1.158 55.133 54.000 -0.041 0.000 0.834 23 D CB -0.308 40.462 40.800 -0.050 0.000 0.955 23 D HN 0.399 nan 8.370 nan 0.000 0.465 24 L N 0.673 121.891 121.223 -0.008 0.000 2.072 24 L HA -0.096 4.242 4.340 -0.003 0.000 0.205 24 L C 2.165 179.043 176.870 0.014 0.000 1.079 24 L CA 1.640 56.485 54.840 0.009 0.000 0.752 24 L CB -0.696 41.378 42.059 0.024 0.000 0.906 24 L HN -0.036 nan 8.230 nan 0.000 0.436 25 Q N -0.486 119.320 119.800 0.010 0.000 2.077 25 Q HA -0.259 4.079 4.340 -0.003 0.000 0.206 25 Q C 2.098 178.110 176.000 0.020 0.000 0.989 25 Q CA 2.248 58.060 55.803 0.014 0.000 0.853 25 Q CB -0.239 28.504 28.738 0.008 0.000 0.907 25 Q HN 0.666 nan 8.270 nan 0.000 0.418 26 A N 0.592 123.417 122.820 0.009 0.000 1.898 26 A HA -0.159 4.159 4.320 -0.003 0.000 0.216 26 A C 1.988 179.597 177.584 0.042 0.000 1.181 26 A CA 1.262 53.308 52.037 0.014 0.000 0.620 26 A CB -0.754 18.233 19.000 -0.020 0.000 0.819 26 A HN 0.503 nan 8.150 nan 0.000 0.442 27 L N 0.022 121.257 121.223 0.019 0.000 2.042 27 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 27 L C 2.096 179.036 176.870 0.117 0.000 1.076 27 L CA 2.312 57.186 54.840 0.057 0.000 0.749 27 L CB -0.475 41.593 42.059 0.014 0.000 0.893 27 L HN 0.334 nan 8.230 nan 0.000 0.432 28 K N -0.861 119.583 120.400 0.074 0.000 2.283 28 K HA -0.089 4.229 4.320 -0.003 0.000 0.202 28 K C 1.650 178.289 176.600 0.065 0.000 1.048 28 K CA 0.758 57.083 56.287 0.064 0.000 0.948 28 K CB 0.037 32.563 32.500 0.044 0.000 0.742 28 K HN 0.239 nan 8.250 nan 0.000 0.458 29 K N -0.308 120.140 120.400 0.080 0.000 2.356 29 K HA 0.010 4.328 4.320 -0.003 0.000 0.195 29 K C 1.584 178.251 176.600 0.113 0.000 1.037 29 K CA 0.388 56.719 56.287 0.073 0.000 1.014 29 K CB -0.043 32.495 32.500 0.062 0.000 0.815 29 K HN 0.080 nan 8.250 nan 0.000 0.507 30 F N 2.685 122.631 119.950 -0.008 0.000 2.128 30 F HA 0.032 4.557 4.527 -0.003 0.000 0.295 30 F C 1.104 176.902 175.800 -0.003 0.000 1.100 30 F CA 0.414 58.410 58.000 -0.008 0.000 1.260 30 F CB 0.067 39.056 39.000 -0.017 0.000 1.009 30 F HN -0.137 nan 8.300 nan 0.000 0.476 31 I N -0.107 120.477 120.570 0.024 0.000 2.834 31 I HA 0.364 4.533 4.170 -0.003 0.000 0.305 31 I C 0.302 176.395 176.117 -0.039 0.000 1.008 31 I CA -0.594 60.669 61.300 -0.061 0.000 1.273 31 I CB 1.160 39.183 38.000 0.038 0.000 1.432 31 I HN 0.145 nan 8.210 nan 0.000 0.557 32 S N 1.413 117.086 115.700 -0.044 0.000 2.672 32 S HA 0.298 4.766 4.470 -0.003 0.000 0.276 32 S C 0.062 174.662 174.600 -0.000 0.000 1.207 32 S CA -0.458 57.728 58.200 -0.023 0.000 1.002 32 S CB 1.069 64.251 63.200 -0.031 0.000 0.998 32 S HN 0.856 nan 8.310 nan 0.000 0.542 33 E N -0.412 119.791 120.200 0.004 0.000 2.328 33 E HA -0.216 4.132 4.350 -0.003 0.000 0.233 33 E C 1.047 177.658 176.600 0.019 0.000 1.219 33 E CA 0.306 56.713 56.400 0.012 0.000 0.717 33 E CB -2.075 27.632 29.700 0.012 0.000 1.210 33 E HN 0.875 nan 8.360 nan 0.000 0.381 34 G N 1.415 110.227 108.800 0.021 0.000 2.480 34 G HA2 -0.336 3.623 3.960 -0.003 0.000 0.216 34 G HA3 -0.336 3.623 3.960 -0.003 0.000 0.216 34 G C 1.272 176.190 174.900 0.029 0.000 1.200 34 G CA 1.074 46.192 45.100 0.029 0.000 0.782 34 G HN 0.244 nan 8.290 nan 0.000 0.554 35 N N 0.830 119.545 118.700 0.026 0.000 2.084 35 N HA -0.074 4.664 4.740 -0.003 0.000 0.190 35 N C 2.208 177.734 175.510 0.026 0.000 1.030 35 N CA 1.188 54.252 53.050 0.025 0.000 0.849 35 N CB -0.315 38.185 38.487 0.021 0.000 1.012 35 N HN 0.371 nan 8.380 nan 0.000 0.423 36 K N 0.773 121.188 120.400 0.025 0.000 2.097 36 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 36 K C 2.148 178.768 176.600 0.032 0.000 1.049 36 K CA 0.744 57.047 56.287 0.028 0.000 0.933 36 K CB -0.040 32.475 32.500 0.025 0.000 0.717 36 K HN 0.134 nan 8.250 nan 0.000 0.442 37 R N 1.225 121.744 120.500 0.032 0.000 2.073 37 R HA -0.104 4.235 4.340 -0.003 0.000 0.234 37 R C 2.124 178.444 176.300 0.033 0.000 1.134 37 R CA 1.234 57.356 56.100 0.036 0.000 0.952 37 R CB -0.199 30.121 30.300 0.033 0.000 0.850 37 R HN 0.132 nan 8.270 nan 0.000 0.433 38 L N 0.538 121.779 121.223 0.030 0.000 2.093 38 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 38 L C 1.985 178.870 176.870 0.024 0.000 1.085 38 L CA 1.100 55.956 54.840 0.028 0.000 0.755 38 L CB -0.554 41.524 42.059 0.032 0.000 0.904 38 L HN 0.244 nan 8.230 nan 0.000 0.435 39 D N -0.127 120.289 120.400 0.026 0.000 2.123 39 D HA -0.148 4.490 4.640 -0.003 0.000 0.196 39 D C 2.372 178.690 176.300 0.030 0.000 0.992 39 D CA 1.421 55.436 54.000 0.025 0.000 0.833 39 D CB 0.027 40.844 40.800 0.028 0.000 0.954 39 D HN 0.181 nan 8.370 nan 0.000 0.455 40 S N 0.126 115.851 115.700 0.041 0.000 2.348 40 S HA -0.114 4.354 4.470 -0.003 0.000 0.221 40 S C 2.386 177.016 174.600 0.050 0.000 1.033 40 S CA 0.677 58.912 58.200 0.058 0.000 1.010 40 S CB -0.306 62.935 63.200 0.068 0.000 0.891 40 S HN 0.082 nan 8.310 nan 0.000 0.442 41 V N 2.869 122.804 119.914 0.035 0.000 2.287 41 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 41 V C 2.400 178.493 176.094 -0.003 0.000 1.053 41 V CA 1.967 64.278 62.300 0.019 0.000 1.027 41 V CB -0.897 30.927 31.823 0.002 0.000 0.646 41 V HN 0.431 nan 8.190 nan 0.000 0.447 42 N N 0.749 119.445 118.700 -0.007 0.000 2.104 42 N HA -0.173 4.565 4.740 -0.003 0.000 0.190 42 N C 2.066 177.537 175.510 -0.065 0.000 1.024 42 N CA 2.049 55.083 53.050 -0.027 0.000 0.853 42 N CB -0.328 38.150 38.487 -0.014 0.000 1.008 42 N HN 0.623 nan 8.380 nan 0.000 0.424 43 S N -0.641 115.023 115.700 -0.060 0.000 2.423 43 S HA -0.012 4.456 4.470 -0.003 0.000 0.231 43 S C 2.129 176.552 174.600 -0.295 0.000 1.014 43 S CA 0.614 58.726 58.200 -0.146 0.000 0.965 43 S CB -0.424 62.758 63.200 -0.028 0.000 0.785 43 S HN 0.354 nan 8.310 nan 0.000 0.495 44 I N 1.984 122.481 120.570 -0.123 0.000 2.206 44 I HA -0.079 4.090 4.170 -0.003 0.000 0.239 44 I C 2.718 178.775 176.117 -0.099 0.000 1.078 44 I CA 1.125 62.377 61.300 -0.080 0.000 1.367 44 I CB -0.515 37.532 38.000 0.078 0.000 1.078 44 I HN 0.344 nan 8.210 nan 0.000 0.413 45 V N -2.219 117.659 119.914 -0.061 0.000 2.515 45 V HA -0.150 3.968 4.120 -0.003 0.000 0.250 45 V C 2.196 178.244 176.094 -0.077 0.000 1.058 45 V CA 1.908 64.178 62.300 -0.050 0.000 1.064 45 V CB -0.792 31.008 31.823 -0.038 0.000 0.675 45 V HN 0.294 nan 8.190 nan 0.000 0.461 46 S N 1.182 116.815 115.700 -0.111 0.000 2.474 46 S HA 0.013 4.481 4.470 -0.003 0.000 0.235 46 S C 1.396 175.913 174.600 -0.139 0.000 0.997 46 S CA 1.165 59.299 58.200 -0.110 0.000 0.949 46 S CB -0.496 62.639 63.200 -0.110 0.000 0.766 46 S HN 0.749 nan 8.310 nan 0.000 0.517 47 N N 0.684 119.258 118.700 -0.210 0.000 2.275 47 N HA 0.338 5.076 4.740 -0.003 0.000 0.236 47 N C 1.139 176.605 175.510 -0.073 0.000 1.154 47 N CA 0.271 53.200 53.050 -0.203 0.000 0.866 47 N CB 0.561 38.733 38.487 -0.525 0.000 1.093 47 N HN 0.309 nan 8.380 nan 0.000 0.515 48 A N 0.580 123.374 122.820 -0.043 0.000 1.877 48 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 48 A C 2.363 179.964 177.584 0.028 0.000 1.186 48 A CA 1.576 53.618 52.037 0.009 0.000 0.620 48 A CB -0.404 18.598 19.000 0.004 0.000 0.822 48 A HN 0.212 nan 8.150 nan 0.000 0.443 49 S N -1.319 114.390 115.700 0.015 0.000 2.370 49 S HA -0.221 4.247 4.470 -0.003 0.000 0.226 49 S C 2.015 176.637 174.600 0.038 0.000 1.033 49 S CA 1.350 59.564 58.200 0.023 0.000 1.011 49 S CB -0.829 62.379 63.200 0.014 0.000 0.852 49 S HN 0.742 nan 8.310 nan 0.000 0.457 50 C N 1.320 120.647 119.300 0.045 0.000 2.446 50 C HA 0.084 4.542 4.460 -0.003 0.000 0.277 50 C C 2.432 177.475 174.990 0.089 0.000 1.275 50 C CA 0.181 59.239 59.018 0.067 0.000 1.727 50 C CB -1.440 26.351 27.740 0.085 0.000 2.010 50 C HN 0.570 nan 8.230 nan 0.000 0.486 51 I N 0.286 120.923 120.570 0.113 0.000 2.163 51 I HA -0.188 3.980 4.170 -0.003 0.000 0.243 51 I C 2.437 178.608 176.117 0.090 0.000 1.085 51 I CA 1.662 63.040 61.300 0.131 0.000 1.347 51 I CB -0.498 37.602 38.000 0.166 0.000 1.044 51 I HN 0.170 nan 8.210 nan 0.000 0.408 52 V N -0.059 119.903 119.914 0.080 0.000 2.307 52 V HA -0.240 3.878 4.120 -0.003 0.000 0.245 52 V C 2.499 178.623 176.094 0.051 0.000 1.045 52 V CA 2.084 64.425 62.300 0.069 0.000 1.024 52 V CB -0.491 31.372 31.823 0.066 0.000 0.651 52 V HN 0.360 nan 8.190 nan 0.000 0.449 53 S N -0.238 115.489 115.700 0.045 0.000 2.368 53 S HA -0.232 4.236 4.470 -0.003 0.000 0.225 53 S C 1.818 176.437 174.600 0.031 0.000 1.030 53 S CA 1.728 59.949 58.200 0.034 0.000 0.999 53 S CB -0.385 62.834 63.200 0.031 0.000 0.844 53 S HN 0.700 nan 8.310 nan 0.000 0.459 54 D N 1.283 121.705 120.400 0.036 0.000 2.144 54 D HA 0.036 4.674 4.640 -0.003 0.000 0.200 54 D C 1.958 178.269 176.300 0.018 0.000 0.978 54 D CA 1.099 55.115 54.000 0.026 0.000 0.833 54 D CB -0.256 40.563 40.800 0.031 0.000 0.961 54 D HN 0.307 nan 8.370 nan 0.000 0.470 55 A N -0.236 122.598 122.820 0.024 0.000 1.898 55 A HA -0.097 4.221 4.320 -0.003 0.000 0.216 55 A C 2.471 180.063 177.584 0.014 0.000 1.181 55 A CA 1.486 53.532 52.037 0.015 0.000 0.620 55 A CB -0.750 18.265 19.000 0.025 0.000 0.819 55 A HN 0.195 nan 8.150 nan 0.000 0.442 56 V N -0.291 119.635 119.914 0.020 0.000 2.358 56 V HA -0.183 3.935 4.120 -0.003 0.000 0.246 56 V C 2.769 178.870 176.094 0.012 0.000 1.047 56 V CA 2.203 64.512 62.300 0.016 0.000 1.035 56 V CB -0.751 31.084 31.823 0.020 0.000 0.658 56 V HN 0.543 nan 8.190 nan 0.000 0.452 57 S N 0.623 116.330 115.700 0.013 0.000 2.383 57 S HA -0.153 4.315 4.470 -0.003 0.000 0.229 57 S C 2.024 176.627 174.600 0.006 0.000 1.030 57 S CA 1.511 59.717 58.200 0.010 0.000 1.002 57 S CB -0.626 62.581 63.200 0.012 0.000 0.829 57 S HN 0.705 nan 8.310 nan 0.000 0.467 58 G N 1.176 109.978 108.800 0.003 0.000 2.394 58 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.215 58 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.215 58 G C 1.341 176.239 174.900 -0.004 0.000 1.165 58 G CA 0.716 45.815 45.100 -0.003 0.000 0.784 58 G HN 0.441 nan 8.290 nan 0.000 0.535 59 M N 0.101 119.699 119.600 -0.003 0.000 2.082 59 M HA -0.081 4.398 4.480 -0.003 0.000 0.258 59 M C 2.405 178.703 176.300 -0.002 0.000 1.069 59 M CA 1.641 56.939 55.300 -0.004 0.000 1.102 59 M CB -0.242 32.355 32.600 -0.005 0.000 1.336 59 M HN 0.258 nan 8.290 nan 0.000 0.404 60 I N 0.228 120.799 120.570 0.002 0.000 2.286 60 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 60 I C 2.871 178.991 176.117 0.004 0.000 1.104 60 I CA 1.147 62.451 61.300 0.006 0.000 1.397 60 I CB -0.623 37.384 38.000 0.012 0.000 1.072 60 I HN 0.624 nan 8.210 nan 0.000 0.417 61 C N 0.146 119.448 119.300 0.003 0.000 2.432 61 C HA -0.064 4.394 4.460 -0.003 0.000 0.280 61 C C 2.294 177.283 174.990 -0.001 0.000 1.353 61 C CA 0.343 59.362 59.018 0.002 0.000 1.766 61 C CB -1.245 26.495 27.740 0.001 0.000 1.924 61 C HN 0.461 nan 8.230 nan 0.000 0.509 62 E N 0.937 121.135 120.200 -0.003 0.000 2.216 62 E HA -0.055 4.293 4.350 -0.003 0.000 0.192 62 E C 0.283 176.880 176.600 -0.005 0.000 0.988 62 E CA 0.694 57.091 56.400 -0.005 0.000 0.834 62 E CB -0.093 29.602 29.700 -0.008 0.000 0.772 62 E HN 0.675 nan 8.360 nan 0.000 0.479 63 N N -0.213 118.485 118.700 -0.004 0.000 2.707 63 N HA 0.125 4.863 4.740 -0.003 0.000 0.249 63 N C -2.472 173.038 175.510 -0.001 0.000 1.299 63 N CA -1.878 51.170 53.050 -0.004 0.000 0.769 63 N CB 1.102 39.586 38.487 -0.006 0.000 1.236 63 N HN -0.246 nan 8.380 nan 0.000 0.524 64 P HA -0.105 nan 4.420 nan 0.000 0.222 64 P C 1.269 178.572 177.300 0.005 0.000 1.147 64 P CA 1.035 64.138 63.100 0.005 0.000 0.790 64 P CB 0.217 31.919 31.700 0.004 0.000 0.780 65 S N -0.791 114.907 115.700 -0.004 0.000 2.465 65 S HA -0.149 4.320 4.470 -0.003 0.000 0.241 65 S C 1.817 176.415 174.600 -0.004 0.000 1.000 65 S CA 0.917 59.110 58.200 -0.011 0.000 0.964 65 S CB -1.663 61.526 63.200 -0.017 0.000 0.763 65 S HN 0.108 nan 8.310 nan 0.000 0.512 66 L N 0.888 122.115 121.223 0.007 0.000 2.187 66 L HA 0.015 4.353 4.340 -0.003 0.000 0.213 66 L C 2.077 178.978 176.870 0.051 0.000 1.100 66 L CA 1.429 56.281 54.840 0.018 0.000 0.765 66 L CB -0.556 41.511 42.059 0.012 0.000 0.904 66 L HN 0.583 nan 8.230 nan 0.000 0.437 67 I N -4.291 116.316 120.570 0.063 0.000 3.974 67 I HA 0.229 4.397 4.170 -0.003 0.000 0.334 67 I C 1.108 177.305 176.117 0.134 0.000 1.437 67 I CA -0.533 60.846 61.300 0.133 0.000 1.113 67 I CB 0.029 38.095 38.000 0.109 0.000 1.063 67 I HN 0.031 nan 8.210 nan 0.000 0.400 68 S N 1.376 117.084 115.700 0.013 0.000 2.596 68 S HA 0.327 4.796 4.470 -0.003 0.000 0.260 68 S C -1.525 172.845 174.600 -0.383 0.000 1.336 68 S CA -0.652 57.486 58.200 -0.104 0.000 0.993 68 S CB 0.295 63.437 63.200 -0.096 0.000 0.923 68 S HN 0.013 nan 8.310 nan 0.000 0.567 69 P HA -0.013 nan 4.420 nan 0.000 0.225 69 P C 1.049 177.938 177.300 -0.685 0.000 1.148 69 P CA 1.124 63.437 63.100 -1.312 0.000 0.779 69 P CB -0.108 31.164 31.700 -0.714 0.000 0.780 70 S N -2.774 112.729 115.700 -0.328 0.000 2.540 70 S HA 0.298 4.767 4.470 -0.003 0.000 0.218 70 S C 1.123 175.679 174.600 -0.074 0.000 0.977 70 S CA -0.233 57.877 58.200 -0.150 0.000 0.918 70 S CB -0.424 62.713 63.200 -0.105 0.000 0.806 70 S HN 0.077 nan 8.310 nan 0.000 0.496 74 Y N 3.749 124.048 120.300 -0.002 0.000 2.425 74 Y HA 0.461 5.010 4.550 -0.001 0.000 0.331 74 Y C 0.880 176.781 175.900 0.002 0.000 1.157 74 Y CA 2.252 60.351 58.100 -0.000 0.000 1.372 74 Y CB 0.473 38.933 38.460 -0.000 0.000 1.253 74 Y HN 0.712 nan 8.280 nan 0.000 0.536 75 T N 2.071 116.273 114.554 -0.586 0.000 0.541 75 T HA -0.207 4.141 4.350 -0.003 0.000 0.774 75 T C 0.213 174.799 174.700 -0.190 0.000 0.992 75 T CA -0.098 61.746 62.100 -0.426 0.000 4.077 75 T CB -0.805 67.897 68.868 -0.277 0.000 2.303 75 T HN 0.781 nan 8.240 nan 0.000 0.398 76 N N 1.114 119.725 118.700 -0.149 0.000 2.223 76 N HA -0.091 4.647 4.740 -0.003 0.000 0.185 76 N C 2.003 177.482 175.510 -0.052 0.000 1.016 76 N CA 1.737 54.739 53.050 -0.081 0.000 0.863 76 N CB -0.522 37.925 38.487 -0.065 0.000 0.983 76 N HN 0.719 nan 8.380 nan 0.000 0.429 77 R N 1.289 121.758 120.500 -0.052 0.000 2.080 77 R HA -0.011 4.327 4.340 -0.003 0.000 0.236 77 R C 2.062 178.356 176.300 -0.011 0.000 1.137 77 R CA 1.299 57.384 56.100 -0.024 0.000 0.943 77 R CB 0.029 30.318 30.300 -0.019 0.000 0.846 77 R HN 0.172 nan 8.270 nan 0.000 0.431 78 R N -0.251 120.242 120.500 -0.012 0.000 2.075 78 R HA -0.113 4.226 4.340 -0.003 0.000 0.232 78 R C 2.357 178.663 176.300 0.008 0.000 1.126 78 R CA 1.573 57.679 56.100 0.010 0.000 0.963 78 R CB -0.376 29.941 30.300 0.028 0.000 0.858 78 R HN 0.253 nan 8.270 nan 0.000 0.435 79 M N 1.074 120.672 119.600 -0.004 0.000 2.080 79 M HA -0.120 4.359 4.480 -0.003 0.000 0.260 79 M C 2.146 178.450 176.300 0.006 0.000 1.068 79 M CA 1.938 57.238 55.300 0.000 0.000 1.109 79 M CB -0.326 32.268 32.600 -0.011 0.000 1.342 79 M HN 0.129 nan 8.290 nan 0.000 0.405 80 A N -0.271 122.550 122.820 0.001 0.000 1.902 80 A HA 0.049 4.367 4.320 -0.003 0.000 0.217 80 A C 2.384 179.980 177.584 0.020 0.000 1.181 80 A CA 2.068 54.109 52.037 0.008 0.000 0.623 80 A CB -1.465 17.536 19.000 0.002 0.000 0.818 80 A HN 0.680 nan 8.150 nan 0.000 0.443 81 A N -1.151 121.683 122.820 0.023 0.000 1.933 81 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 81 A C 2.401 180.014 177.584 0.048 0.000 1.175 81 A CA 1.695 53.755 52.037 0.039 0.000 0.628 81 A CB -1.361 17.666 19.000 0.044 0.000 0.814 81 A HN 0.820 nan 8.150 nan 0.000 0.444 82 C N -0.518 118.802 119.300 0.034 0.000 2.453 82 C HA 0.004 4.462 4.460 -0.003 0.000 0.277 82 C C 2.609 177.622 174.990 0.038 0.000 1.262 82 C CA 1.110 60.145 59.018 0.028 0.000 1.718 82 C CB -1.576 26.169 27.740 0.008 0.000 2.031 82 C HN 0.581 nan 8.230 nan 0.000 0.480 83 L N 0.820 122.063 121.223 0.033 0.000 2.042 83 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 83 L C 3.020 179.918 176.870 0.047 0.000 1.076 83 L CA 2.095 56.957 54.840 0.037 0.000 0.749 83 L CB -0.866 41.209 42.059 0.027 0.000 0.893 83 L HN 0.427 nan 8.230 nan 0.000 0.432 84 R N 0.347 120.874 120.500 0.046 0.000 2.083 84 R HA -0.207 4.131 4.340 -0.003 0.000 0.237 84 R C 1.832 178.177 176.300 0.074 0.000 1.137 84 R CA 2.259 58.390 56.100 0.051 0.000 0.951 84 R CB -0.268 30.060 30.300 0.046 0.000 0.851 84 R HN 0.307 nan 8.270 nan 0.000 0.434 85 D N -0.544 119.911 120.400 0.092 0.000 2.117 85 D HA -0.091 4.547 4.640 -0.003 0.000 0.197 85 D C 1.744 178.121 176.300 0.129 0.000 0.987 85 D CA 1.522 55.601 54.000 0.131 0.000 0.829 85 D CB -0.600 40.309 40.800 0.182 0.000 0.961 85 D HN 0.519 nan 8.370 nan 0.000 0.460 86 G N 0.508 109.371 108.800 0.104 0.000 2.440 86 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.218 86 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.218 86 G C 1.461 176.432 174.900 0.118 0.000 1.154 86 G CA 0.946 46.112 45.100 0.111 0.000 0.767 86 G HN 0.362 nan 8.290 nan 0.000 0.552 87 E N 0.049 120.304 120.200 0.091 0.000 2.072 87 E HA -0.081 4.267 4.350 -0.003 0.000 0.191 87 E C 2.505 179.153 176.600 0.080 0.000 0.985 87 E CA 0.604 57.050 56.400 0.076 0.000 0.801 87 E CB -0.195 29.534 29.700 0.049 0.000 0.750 87 E HN 0.515 nan 8.360 nan 0.000 0.452 88 I N 0.907 121.535 120.570 0.098 0.000 2.163 88 I HA -0.320 3.848 4.170 -0.003 0.000 0.243 88 I C 2.438 178.683 176.117 0.213 0.000 1.085 88 I CA 1.171 62.554 61.300 0.139 0.000 1.347 88 I CB -0.258 37.839 38.000 0.162 0.000 1.044 88 I HN 0.222 nan 8.210 nan 0.000 0.408 89 I N -0.014 120.668 120.570 0.186 0.000 2.179 89 I HA -0.310 3.858 4.170 -0.003 0.000 0.242 89 I C 2.514 178.713 176.117 0.138 0.000 1.088 89 I CA 1.217 62.623 61.300 0.176 0.000 1.357 89 I CB -0.318 37.782 38.000 0.167 0.000 1.051 89 I HN 0.234 nan 8.210 nan 0.000 0.409 90 L N 0.924 122.232 121.223 0.141 0.000 2.042 90 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 90 L C 2.611 179.511 176.870 0.051 0.000 1.076 90 L CA 1.831 56.746 54.840 0.127 0.000 0.749 90 L CB -0.567 41.591 42.059 0.166 0.000 0.893 90 L HN 0.088 nan 8.230 nan 0.000 0.432 91 R N -2.119 118.399 120.500 0.029 0.000 2.075 91 R HA -0.159 4.179 4.340 -0.003 0.000 0.232 91 R C 2.256 178.502 176.300 -0.089 0.000 1.126 91 R CA 1.658 57.724 56.100 -0.056 0.000 0.963 91 R CB -0.571 29.654 30.300 -0.124 0.000 0.858 91 R HN 0.361 nan 8.270 nan 0.000 0.435 92 Y N 0.427 120.710 120.300 -0.027 0.000 2.224 92 Y HA -0.200 4.348 4.550 -0.003 0.000 0.289 92 Y C 2.407 178.262 175.900 -0.076 0.000 1.146 92 Y CA 1.049 59.126 58.100 -0.038 0.000 1.182 92 Y CB -0.365 38.061 38.460 -0.057 0.000 0.983 92 Y HN -0.192 nan 8.280 nan 0.000 0.524 93 V N -0.290 119.621 119.914 -0.006 0.000 2.343 93 V HA -0.319 3.799 4.120 -0.003 0.000 0.247 93 V C 2.418 178.446 176.094 -0.110 0.000 1.051 93 V CA 2.116 64.308 62.300 -0.180 0.000 1.036 93 V CB -1.101 30.408 31.823 -0.523 0.000 0.654 93 V HN 0.589 nan 8.190 nan 0.000 0.451 94 S N -0.791 114.882 115.700 -0.046 0.000 2.399 94 S HA -0.275 4.193 4.470 -0.003 0.000 0.231 94 S C 1.999 176.572 174.600 -0.045 0.000 1.022 94 S CA 1.698 59.886 58.200 -0.020 0.000 0.983 94 S CB -0.739 62.457 63.200 -0.007 0.000 0.803 94 S HN 0.646 nan 8.310 nan 0.000 0.480 95 Y N 2.319 122.546 120.300 -0.122 0.000 2.263 95 Y HA 0.170 4.718 4.550 -0.003 0.000 0.292 95 Y C 2.647 178.472 175.900 -0.125 0.000 1.130 95 Y CA 0.729 58.759 58.100 -0.116 0.000 1.179 95 Y CB -0.811 37.564 38.460 -0.142 0.000 0.998 95 Y HN 0.351 nan 8.280 nan 0.000 0.532 96 A N -0.065 122.659 122.820 -0.159 0.000 1.908 96 A HA -0.226 4.092 4.320 -0.003 0.000 0.218 96 A C 2.132 179.457 177.584 -0.432 0.000 1.181 96 A CA 1.914 53.654 52.037 -0.494 0.000 0.627 96 A CB -1.154 17.231 19.000 -1.025 0.000 0.818 96 A HN 0.522 nan 8.150 nan 0.000 0.445 97 L N -0.973 120.146 121.223 -0.173 0.000 2.109 97 L HA -0.048 4.291 4.340 -0.003 0.000 0.207 97 L C 2.230 179.083 176.870 -0.028 0.000 1.086 97 L CA 1.729 56.613 54.840 0.073 0.000 0.760 97 L CB -0.532 41.609 42.059 0.137 0.000 0.910 97 L HN 0.386 nan 8.230 nan 0.000 0.437 98 L N -0.703 120.432 121.223 -0.147 0.000 2.017 98 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 98 L C 2.566 179.336 176.870 -0.166 0.000 1.073 98 L CA 2.321 57.062 54.840 -0.166 0.000 0.745 98 L CB -0.886 41.004 42.059 -0.282 0.000 0.894 98 L HN 0.532 nan 8.230 nan 0.000 0.432 99 S N -1.248 114.274 115.700 -0.296 0.000 2.501 99 S HA 0.222 4.691 4.470 -0.003 0.000 0.220 99 S C 1.561 176.131 174.600 -0.051 0.000 0.997 99 S CA 0.259 58.359 58.200 -0.167 0.000 0.919 99 S CB -0.520 62.538 63.200 -0.237 0.000 0.778 99 S HN 0.887 nan 8.310 nan 0.000 0.523 100 G N 1.083 109.864 108.800 -0.033 0.000 2.198 100 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.260 100 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.260 100 G C -0.398 174.547 174.900 0.074 0.000 1.025 100 G CA 0.378 45.514 45.100 0.060 0.000 0.769 100 G HN 0.713 nan 8.290 nan 0.000 0.507 101 D N -1.466 118.927 120.400 -0.012 0.000 2.927 101 D HA 0.612 5.250 4.640 -0.003 0.000 0.219 101 D C 0.742 176.964 176.300 -0.130 0.000 1.248 101 D CA 0.212 54.215 54.000 0.005 0.000 0.861 101 D CB 1.182 42.002 40.800 0.035 0.000 1.677 101 D HN 0.437 nan 8.370 nan 0.000 0.511 102 A N 2.202 124.982 122.820 -0.067 0.000 2.238 102 A HA 0.073 4.391 4.320 -0.003 0.000 0.208 102 A C 1.841 179.404 177.584 -0.035 0.000 1.177 102 A CA 0.631 52.590 52.037 -0.130 0.000 0.804 102 A CB -0.037 19.001 19.000 0.063 0.000 0.823 102 A HN 0.462 nan 8.150 nan 0.000 0.482 103 S N -0.205 115.503 115.700 0.013 0.000 2.359 103 S HA -0.168 4.300 4.470 -0.003 0.000 0.224 103 S C 1.895 176.508 174.600 0.022 0.000 1.035 103 S CA 1.690 59.906 58.200 0.026 0.000 1.018 103 S CB -0.412 62.816 63.200 0.047 0.000 0.876 103 S HN 0.394 nan 8.310 nan 0.000 0.448 104 V N 2.037 121.991 119.914 0.067 0.000 2.343 104 V HA -0.144 3.975 4.120 -0.003 0.000 0.247 104 V C 2.257 178.361 176.094 0.016 0.000 1.051 104 V CA 1.611 63.949 62.300 0.063 0.000 1.036 104 V CB -0.733 31.147 31.823 0.095 0.000 0.654 104 V HN 0.384 nan 8.190 nan 0.000 0.451 105 L N 0.563 121.808 121.223 0.036 0.000 1.990 105 L HA -0.226 4.113 4.340 -0.003 0.000 0.213 105 L C 2.365 179.142 176.870 -0.156 0.000 1.072 105 L CA 2.161 56.962 54.840 -0.065 0.000 0.755 105 L CB -0.813 41.217 42.059 -0.049 0.000 0.889 105 L HN 0.394 nan 8.230 nan 0.000 0.432 106 E N -0.624 119.526 120.200 -0.084 0.000 2.051 106 E HA -0.210 4.138 4.350 -0.003 0.000 0.192 106 E C 1.749 178.286 176.600 -0.104 0.000 0.991 106 E CA 1.489 57.845 56.400 -0.074 0.000 0.799 106 E CB -0.148 29.535 29.700 -0.028 0.000 0.748 106 E HN 0.604 nan 8.360 nan 0.000 0.449 107 D N -0.425 119.916 120.400 -0.097 0.000 2.183 107 D HA -0.011 4.627 4.640 -0.003 0.000 0.205 107 D C 1.742 177.959 176.300 -0.138 0.000 0.962 107 D CA 0.735 54.681 54.000 -0.090 0.000 0.849 107 D CB 0.103 40.873 40.800 -0.050 0.000 0.978 107 D HN 0.031 nan 8.370 nan 0.000 0.488 108 R N -0.635 119.737 120.500 -0.214 0.000 2.308 108 R HA 0.213 4.551 4.340 -0.003 0.000 0.202 108 R C 1.518 177.500 176.300 -0.531 0.000 0.898 108 R CA 0.054 55.991 56.100 -0.272 0.000 1.046 108 R CB 0.272 30.488 30.300 -0.139 0.000 1.026 108 R HN 0.196 nan 8.270 nan 0.000 0.512 109 C N -0.219 118.683 119.300 -0.663 0.000 2.426 109 C HA 0.305 4.763 4.460 -0.003 0.000 0.436 109 C C 2.201 176.999 174.990 -0.320 0.000 1.380 109 C CA -0.100 58.527 59.018 -0.652 0.000 2.446 109 C CB -0.415 26.755 27.740 -0.950 0.000 2.794 109 C HN 0.294 nan 8.230 nan 0.000 0.559 110 L N 1.117 122.197 121.223 -0.238 0.000 2.249 110 L HA 0.122 4.460 4.340 -0.003 0.000 0.207 110 L C 1.071 177.869 176.870 -0.120 0.000 1.090 110 L CA 0.516 55.273 54.840 -0.139 0.000 0.802 110 L CB -0.689 41.321 42.059 -0.083 0.000 0.947 110 L HN 0.457 nan 8.230 nan 0.000 0.453 111 N N 0.905 119.532 118.700 -0.122 0.000 2.427 111 N HA 0.018 4.756 4.740 -0.003 0.000 0.269 111 N C 0.911 176.360 175.510 -0.100 0.000 1.235 111 N CA 0.981 53.975 53.050 -0.092 0.000 0.934 111 N CB 0.676 39.114 38.487 -0.082 0.000 1.121 111 N HN 0.372 nan 8.380 nan 0.000 0.480 112 G N 3.072 111.819 108.800 -0.087 0.000 2.195 112 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.246 112 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.246 112 G C 0.720 175.537 174.900 -0.137 0.000 0.984 112 G CA 0.261 45.304 45.100 -0.094 0.000 0.633 112 G HN 0.552 nan 8.290 nan 0.000 0.525 113 L N 1.235 122.355 121.223 -0.171 0.000 2.027 113 L HA 0.295 4.634 4.340 -0.003 0.000 0.206 113 L C 2.628 179.323 176.870 -0.292 0.000 1.074 113 L CA 3.140 57.798 54.840 -0.303 0.000 0.745 113 L CB -0.588 41.304 42.059 -0.279 0.000 0.898 113 L HN 0.376 nan 8.230 nan 0.000 0.433 114 K N -0.488 119.855 120.400 -0.095 0.000 2.063 114 K HA -0.279 4.039 4.320 -0.003 0.000 0.208 114 K C 2.139 178.747 176.600 0.012 0.000 1.048 114 K CA 1.923 58.223 56.287 0.022 0.000 0.928 114 K CB -0.208 32.318 32.500 0.043 0.000 0.713 114 K HN 0.512 nan 8.250 nan 0.000 0.442 115 E N -0.452 119.729 120.200 -0.031 0.000 2.058 115 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 115 E C 1.640 178.227 176.600 -0.022 0.000 0.997 115 E CA 1.868 58.256 56.400 -0.020 0.000 0.801 115 E CB -0.005 29.675 29.700 -0.034 0.000 0.746 115 E HN 0.304 nan 8.360 nan 0.000 0.450 116 T N -0.008 114.494 114.554 -0.086 0.000 2.708 116 T HA -0.166 4.183 4.350 -0.003 0.000 0.266 116 T C 1.439 176.155 174.700 0.028 0.000 1.037 116 T CA 1.420 63.469 62.100 -0.085 0.000 1.146 116 T CB -0.404 68.340 68.868 -0.206 0.000 0.865 116 T HN 0.259 nan 8.240 nan 0.000 0.435 117 Y N 1.760 122.061 120.300 0.003 0.000 2.224 117 Y HA -0.073 4.476 4.550 -0.002 0.000 0.289 117 Y C 2.993 178.897 175.900 0.008 0.000 1.146 117 Y CA 0.217 58.321 58.100 0.007 0.000 1.182 117 Y CB -1.110 37.356 38.460 0.010 0.000 0.983 117 Y HN 0.158 nan 8.280 nan 0.000 0.524 118 S N -0.858 114.938 115.700 0.160 0.000 2.368 118 S HA -0.224 4.245 4.470 -0.003 0.000 0.225 118 S C 2.356 176.996 174.600 0.067 0.000 1.030 118 S CA 1.402 59.656 58.200 0.090 0.000 0.999 118 S CB -0.610 62.626 63.200 0.060 0.000 0.844 118 S HN 0.501 nan 8.310 nan 0.000 0.459 119 S N 1.023 116.759 115.700 0.059 0.000 2.382 119 S HA 0.039 4.507 4.470 -0.003 0.000 0.228 119 S C 1.663 176.293 174.600 0.051 0.000 1.027 119 S CA 0.864 59.090 58.200 0.043 0.000 0.991 119 S CB -0.328 62.889 63.200 0.028 0.000 0.823 119 S HN 0.454 nan 8.310 nan 0.000 0.469 120 L N 0.343 121.612 121.223 0.076 0.000 2.418 120 L HA 0.243 4.582 4.340 -0.003 0.000 0.218 120 L C 1.716 178.622 176.870 0.061 0.000 1.125 120 L CA 0.491 55.377 54.840 0.076 0.000 0.835 120 L CB -0.515 41.613 42.059 0.115 0.000 0.953 120 L HN 0.563 nan 8.230 nan 0.000 0.454 121 G N 0.576 109.412 108.800 0.060 0.000 2.160 121 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.244 121 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.244 121 G C 0.108 175.018 174.900 0.016 0.000 1.022 121 G CA -0.016 45.105 45.100 0.035 0.000 0.741 121 G HN 0.091 nan 8.290 nan 0.000 0.508 122 V N 2.691 122.613 119.914 0.014 0.000 2.439 122 V HA 0.323 4.441 4.120 -0.003 0.000 0.271 122 V C -0.924 175.104 176.094 -0.111 0.000 1.040 122 V CA -0.955 61.290 62.300 -0.091 0.000 1.002 122 V CB 1.006 32.680 31.823 -0.249 0.000 1.000 122 V HN 0.340 nan 8.190 nan 0.000 0.477 123 P HA 0.184 nan 4.420 nan 0.000 0.271 123 P C 0.406 177.659 177.300 -0.078 0.000 1.233 123 P CA -0.130 62.934 63.100 -0.060 0.000 0.764 123 P CB 1.493 33.167 31.700 -0.042 0.000 0.825 124 A N 4.951 127.746 122.820 -0.042 0.000 1.968 124 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 124 A C 1.949 179.521 177.584 -0.019 0.000 1.169 124 A CA 1.297 53.317 52.037 -0.027 0.000 0.638 124 A CB -0.936 18.072 19.000 0.014 0.000 0.812 124 A HN 0.637 nan 8.150 nan 0.000 0.446 125 N N 0.731 119.423 118.700 -0.015 0.000 2.120 125 N HA -0.129 4.609 4.740 -0.003 0.000 0.188 125 N C 1.601 177.101 175.510 -0.016 0.000 1.024 125 N CA 2.053 55.097 53.050 -0.010 0.000 0.852 125 N CB -0.960 37.523 38.487 -0.007 0.000 1.003 125 N HN 0.310 nan 8.380 nan 0.000 0.424 126 S N 0.983 116.666 115.700 -0.028 0.000 2.368 126 S HA -0.072 4.396 4.470 -0.003 0.000 0.224 126 S C 1.726 176.303 174.600 -0.037 0.000 1.029 126 S CA 0.761 58.943 58.200 -0.031 0.000 0.988 126 S CB -0.419 62.759 63.200 -0.036 0.000 0.838 126 S HN 0.373 nan 8.310 nan 0.000 0.462 127 N N 1.869 120.531 118.700 -0.063 0.000 2.104 127 N HA -0.029 4.709 4.740 -0.003 0.000 0.190 127 N C 1.754 177.258 175.510 -0.009 0.000 1.024 127 N CA 1.419 54.428 53.050 -0.068 0.000 0.853 127 N CB -0.553 37.844 38.487 -0.150 0.000 1.008 127 N HN 0.393 nan 8.380 nan 0.000 0.424 128 A N 0.625 123.446 122.820 0.001 0.000 1.940 128 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 128 A C 2.278 179.871 177.584 0.016 0.000 1.176 128 A CA 1.597 53.648 52.037 0.023 0.000 0.631 128 A CB -0.461 18.552 19.000 0.022 0.000 0.814 128 A HN 0.237 nan 8.150 nan 0.000 0.446 129 R N 0.162 120.662 120.500 0.001 0.000 2.075 129 R HA 0.028 4.366 4.340 -0.003 0.000 0.232 129 R C 2.172 178.470 176.300 -0.004 0.000 1.126 129 R CA 1.822 57.919 56.100 -0.005 0.000 0.963 129 R CB -0.992 29.302 30.300 -0.009 0.000 0.858 129 R HN 0.383 nan 8.270 nan 0.000 0.435 130 A N -0.212 122.609 122.820 0.002 0.000 1.883 130 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 130 A C 2.332 179.932 177.584 0.027 0.000 1.186 130 A CA 1.956 54.001 52.037 0.013 0.000 0.624 130 A CB -0.849 18.161 19.000 0.018 0.000 0.822 130 A HN 0.185 nan 8.150 nan 0.000 0.444 131 V N -0.326 119.620 119.914 0.052 0.000 2.343 131 V HA -0.206 3.912 4.120 -0.003 0.000 0.247 131 V C 2.837 178.926 176.094 -0.008 0.000 1.051 131 V CA 2.295 64.654 62.300 0.099 0.000 1.036 131 V CB -0.724 31.193 31.823 0.157 0.000 0.654 131 V HN 0.709 nan 8.190 nan 0.000 0.451 132 S N -0.334 115.352 115.700 -0.024 0.000 2.382 132 S HA -0.144 4.324 4.470 -0.003 0.000 0.228 132 S C 1.907 176.432 174.600 -0.125 0.000 1.027 132 S CA 1.641 59.797 58.200 -0.073 0.000 0.991 132 S CB -0.343 62.835 63.200 -0.036 0.000 0.823 132 S HN 0.537 nan 8.310 nan 0.000 0.469 133 I N 1.085 121.602 120.570 -0.088 0.000 2.202 133 I HA -0.171 3.997 4.170 -0.003 0.000 0.242 133 I C 2.639 178.674 176.117 -0.137 0.000 1.091 133 I CA 1.291 62.537 61.300 -0.090 0.000 1.368 133 I CB -0.378 37.595 38.000 -0.045 0.000 1.058 133 I HN 0.346 nan 8.210 nan 0.000 0.410 134 M N 0.459 119.976 119.600 -0.138 0.000 2.108 134 M HA -0.266 4.212 4.480 -0.003 0.000 0.261 134 M C 2.431 178.387 176.300 -0.574 0.000 1.066 134 M CA 1.811 57.005 55.300 -0.176 0.000 1.107 134 M CB -0.574 32.044 32.600 0.030 0.000 1.356 134 M HN 0.171 nan 8.290 nan 0.000 0.406 135 K N 0.768 120.576 120.400 -0.987 0.000 2.032 135 K HA -0.178 4.140 4.320 -0.003 0.000 0.209 135 K C 1.986 178.296 176.600 -0.485 0.000 1.048 135 K CA 1.722 57.258 56.287 -1.251 0.000 0.927 135 K CB -0.162 31.885 32.500 -0.755 0.000 0.712 135 K HN 0.272 nan 8.250 nan 0.000 0.441 136 A N 0.925 123.568 122.820 -0.295 0.000 1.908 136 A HA -0.191 4.128 4.320 -0.003 0.000 0.218 136 A C 2.471 179.963 177.584 -0.155 0.000 1.181 136 A CA 1.771 53.703 52.037 -0.174 0.000 0.627 136 A CB -1.060 17.860 19.000 -0.133 0.000 0.818 136 A HN 0.606 nan 8.150 nan 0.000 0.445 137 C N -1.098 118.118 119.300 -0.141 0.000 2.436 137 C HA 0.021 4.480 4.460 -0.003 0.000 0.277 137 C C 3.340 178.342 174.990 0.020 0.000 1.241 137 C CA 0.878 59.843 59.018 -0.088 0.000 1.721 137 C CB -1.416 26.356 27.740 0.053 0.000 2.043 137 C HN 0.716 nan 8.230 nan 0.000 0.472 138 A N 0.239 123.111 122.820 0.087 0.000 1.902 138 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 138 A C 2.289 179.969 177.584 0.159 0.000 1.181 138 A CA 2.197 54.376 52.037 0.236 0.000 0.623 138 A CB -0.813 18.388 19.000 0.336 0.000 0.818 138 A HN 0.377 nan 8.150 nan 0.000 0.443 139 V N -0.191 119.750 119.914 0.044 0.000 2.407 139 V HA -0.257 3.861 4.120 -0.003 0.000 0.248 139 V C 3.022 179.115 176.094 -0.002 0.000 1.055 139 V CA 1.958 64.274 62.300 0.026 0.000 1.049 139 V CB -1.165 30.648 31.823 -0.018 0.000 0.662 139 V HN 0.627 nan 8.190 nan 0.000 0.455 140 A N -0.661 122.111 122.820 -0.080 0.000 1.930 140 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 140 A C 1.999 179.501 177.584 -0.136 0.000 1.175 140 A CA 1.551 53.494 52.037 -0.157 0.000 0.627 140 A CB -0.622 18.207 19.000 -0.285 0.000 0.815 140 A HN 0.452 nan 8.150 nan 0.000 0.443 141 F N -0.232 119.728 119.950 0.015 0.000 2.186 141 F HA -0.104 4.421 4.527 -0.003 0.000 0.299 141 F C 2.422 178.238 175.800 0.027 0.000 1.090 141 F CA 1.271 59.285 58.000 0.023 0.000 1.307 141 F CB -0.614 38.405 39.000 0.033 0.000 1.019 141 F HN 0.027 nan 8.300 nan 0.000 0.489 142 V N -0.408 119.629 119.914 0.205 0.000 2.255 142 V HA -0.193 3.925 4.120 -0.003 0.000 0.243 142 V C 1.037 177.181 176.094 0.083 0.000 1.038 142 V CA 1.586 63.966 62.300 0.133 0.000 1.008 142 V CB -0.621 31.274 31.823 0.120 0.000 0.645 142 V HN 0.216 nan 8.190 nan 0.000 0.449 143 N N 1.877 120.610 118.700 0.055 0.000 3.188 143 N HA 0.049 4.787 4.740 -0.003 0.000 0.279 143 N C -0.330 175.189 175.510 0.015 0.000 1.213 143 N CA 0.076 53.143 53.050 0.029 0.000 1.138 143 N CB -0.851 37.646 38.487 0.016 0.000 1.417 143 N HN 0.549 nan 8.380 nan 0.000 0.526 144 N N 0.318 119.035 118.700 0.029 0.000 2.439 144 N HA 0.068 4.806 4.740 -0.003 0.000 0.249 144 N C 0.357 175.875 175.510 0.013 0.000 1.003 144 N CA -0.242 52.818 53.050 0.017 0.000 0.942 144 N CB 0.553 39.070 38.487 0.050 0.000 1.115 144 N HN 0.295 nan 8.380 nan 0.000 0.505 145 T N 0.707 115.261 114.554 0.000 0.000 3.206 145 T HA 0.308 4.656 4.350 -0.003 0.000 0.253 145 T C 0.770 175.470 174.700 0.001 0.000 1.042 145 T CA -0.638 61.462 62.100 0.001 0.000 0.931 145 T CB 0.107 68.972 68.868 -0.004 0.000 1.029 145 T HN 0.428 nan 8.240 nan 0.000 0.564 146 A N 2.111 124.933 122.820 0.004 0.000 2.366 146 A HA 0.594 4.912 4.320 -0.003 0.000 0.250 146 A C 0.979 178.569 177.584 0.009 0.000 1.099 146 A CA -0.219 51.821 52.037 0.005 0.000 0.794 146 A CB -0.060 18.945 19.000 0.009 0.000 1.056 146 A HN 0.784 nan 8.150 nan 0.000 0.499 147 S N -0.522 115.183 115.700 0.009 0.000 2.589 147 S HA 0.115 4.583 4.470 -0.003 0.000 0.265 147 S C 0.972 175.579 174.600 0.013 0.000 1.342 147 S CA 0.570 58.776 58.200 0.009 0.000 1.005 147 S CB 0.695 63.900 63.200 0.007 0.000 0.909 147 S HN 0.811 nan 8.310 nan 0.000 0.555 148 Q N 1.191 120.998 119.800 0.012 0.000 2.133 148 Q HA -0.209 4.129 4.340 -0.003 0.000 0.208 148 Q C 1.843 177.852 176.000 0.015 0.000 0.991 148 Q CA 2.324 58.135 55.803 0.014 0.000 0.867 148 Q CB -0.489 28.256 28.738 0.012 0.000 0.911 148 Q HN 0.808 nan 8.270 nan 0.000 0.417 149 K N 0.184 120.592 120.400 0.013 0.000 2.360 149 K HA -0.071 4.247 4.320 -0.003 0.000 0.201 149 K C 1.122 177.732 176.600 0.017 0.000 1.046 149 K CA 1.275 57.570 56.287 0.013 0.000 0.945 149 K CB 0.077 32.584 32.500 0.011 0.000 0.750 149 K HN 0.251 nan 8.250 nan 0.000 0.464 150 K N -0.291 120.120 120.400 0.019 0.000 2.393 150 K HA 0.169 4.487 4.320 -0.003 0.000 0.193 150 K C -0.187 176.434 176.600 0.034 0.000 1.026 150 K CA -0.008 56.294 56.287 0.025 0.000 1.064 150 K CB 0.309 32.823 32.500 0.023 0.000 0.833 150 K HN 0.074 nan 8.250 nan 0.000 0.521 151 L N 0.836 122.078 121.223 0.032 0.000 2.322 151 L HA 0.149 4.487 4.340 -0.003 0.000 0.279 151 L C 1.373 178.263 176.870 0.033 0.000 1.036 151 L CA -0.423 54.440 54.840 0.038 0.000 0.807 151 L CB 1.730 43.809 42.059 0.034 0.000 1.226 151 L HN 0.011 nan 8.230 nan 0.000 0.433 152 S N -1.047 114.675 115.700 0.036 0.000 2.562 152 S HA 0.018 4.486 4.470 -0.003 0.000 0.221 152 S C 0.668 175.281 174.600 0.023 0.000 0.975 152 S CA 0.142 58.358 58.200 0.026 0.000 0.918 152 S CB -0.422 62.791 63.200 0.022 0.000 0.772 152 S HN 0.789 nan 8.310 nan 0.000 0.531 153 T N -0.811 113.759 114.554 0.026 0.000 2.930 153 T HA 0.668 5.016 4.350 -0.003 0.000 0.290 153 T C -3.465 171.248 174.700 0.021 0.000 1.052 153 T CA -2.491 59.623 62.100 0.024 0.000 1.017 153 T CB 1.134 70.019 68.868 0.028 0.000 1.137 153 T HN -0.140 nan 8.240 nan 0.000 0.511 154 P HA 0.118 nan 4.420 nan 0.000 0.267 154 P C -0.177 177.133 177.300 0.017 0.000 1.205 154 P CA -0.328 62.781 63.100 0.016 0.000 0.765 154 P CB 0.355 32.064 31.700 0.014 0.000 0.828 155 Q N 2.067 121.876 119.800 0.016 0.000 2.361 155 Q HA 0.384 4.722 4.340 -0.003 0.000 0.276 155 Q C 0.246 176.254 176.000 0.015 0.000 1.022 155 Q CA 0.949 56.761 55.803 0.016 0.000 0.898 155 Q CB 0.355 29.102 28.738 0.014 0.000 1.246 155 Q HN 0.759 nan 8.270 nan 0.000 0.410 156 G N 2.353 111.162 108.800 0.016 0.000 2.430 156 G HA2 0.100 4.058 3.960 -0.003 0.000 0.300 156 G HA3 0.100 4.058 3.960 -0.003 0.000 0.300 156 G C -1.870 173.039 174.900 0.015 0.000 1.330 156 G CA -0.682 44.426 45.100 0.014 0.000 0.813 156 G HN 0.540 nan 8.290 nan 0.000 0.487 157 D N -0.436 119.972 120.400 0.013 0.000 2.396 157 D HA 0.443 5.081 4.640 -0.003 0.000 0.225 157 D C 0.630 176.939 176.300 0.015 0.000 1.121 157 D CA -0.415 53.593 54.000 0.012 0.000 0.853 157 D CB 0.633 41.438 40.800 0.008 0.000 1.043 157 D HN 0.331 nan 8.370 nan 0.000 0.500 158 C N 2.826 122.138 119.300 0.019 0.000 2.668 158 C HA 0.087 4.545 4.460 -0.003 0.000 0.301 158 C C 2.252 177.255 174.990 0.022 0.000 1.351 158 C CA 0.042 59.074 59.018 0.024 0.000 1.757 158 C CB -1.697 26.065 27.740 0.035 0.000 2.179 158 C HN 0.708 nan 8.230 nan 0.000 0.586 159 S N 1.134 116.842 115.700 0.014 0.000 2.399 159 S HA -0.092 4.376 4.470 -0.003 0.000 0.231 159 S C 1.968 176.571 174.600 0.005 0.000 1.022 159 S CA 1.727 59.932 58.200 0.009 0.000 0.983 159 S CB -0.559 62.643 63.200 0.003 0.000 0.803 159 S HN 0.602 nan 8.310 nan 0.000 0.480 160 G N 2.004 110.806 108.800 0.004 0.000 2.421 160 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.216 160 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.216 160 G C 1.444 176.342 174.900 -0.004 0.000 1.171 160 G CA 0.883 45.981 45.100 -0.004 0.000 0.775 160 G HN 0.508 nan 8.290 nan 0.000 0.543 161 L N 0.774 122.003 121.223 0.010 0.000 2.131 161 L HA -0.032 4.306 4.340 -0.003 0.000 0.210 161 L C 3.376 180.263 176.870 0.029 0.000 1.092 161 L CA 0.918 55.771 54.840 0.022 0.000 0.759 161 L CB -0.286 41.797 42.059 0.039 0.000 0.903 161 L HN 0.307 nan 8.230 nan 0.000 0.435 162 A N -0.802 122.038 122.820 0.033 0.000 1.902 162 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 162 A C 2.509 180.107 177.584 0.023 0.000 1.181 162 A CA 2.032 54.095 52.037 0.044 0.000 0.623 162 A CB -0.622 18.400 19.000 0.035 0.000 0.818 162 A HN 0.359 nan 8.150 nan 0.000 0.443 163 S N -0.704 114.994 115.700 -0.004 0.000 2.370 163 S HA -0.205 4.263 4.470 -0.003 0.000 0.226 163 S C 1.976 176.531 174.600 -0.075 0.000 1.033 163 S CA 1.522 59.706 58.200 -0.027 0.000 1.011 163 S CB -0.292 62.889 63.200 -0.030 0.000 0.852 163 S HN 0.750 nan 8.310 nan 0.000 0.457 164 E N 0.522 120.659 120.200 -0.104 0.000 2.051 164 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 164 E C 2.078 178.441 176.600 -0.395 0.000 0.991 164 E CA 1.229 57.476 56.400 -0.254 0.000 0.799 164 E CB -0.195 29.401 29.700 -0.174 0.000 0.748 164 E HN 0.275 nan 8.360 nan 0.000 0.449 165 V N 0.528 120.380 119.914 -0.103 0.000 2.407 165 V HA -0.152 3.966 4.120 -0.003 0.000 0.248 165 V C 2.158 178.364 176.094 0.187 0.000 1.055 165 V CA 2.203 64.551 62.300 0.081 0.000 1.049 165 V CB -0.612 31.357 31.823 0.243 0.000 0.662 165 V HN 0.526 nan 8.190 nan 0.000 0.455 166 G N -0.480 108.404 108.800 0.140 0.000 2.440 166 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.218 166 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.218 166 G C 1.582 176.553 174.900 0.119 0.000 1.154 166 G CA 0.855 46.061 45.100 0.178 0.000 0.767 166 G HN 0.651 nan 8.290 nan 0.000 0.552 167 G N -0.196 108.569 108.800 -0.057 0.000 2.422 167 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.218 167 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.218 167 G C 1.592 176.481 174.900 -0.020 0.000 1.146 167 G CA 0.991 46.036 45.100 -0.090 0.000 0.769 167 G HN 0.416 nan 8.290 nan 0.000 0.547 168 Y N 0.069 120.399 120.300 0.051 0.000 2.200 168 Y HA 0.092 4.640 4.550 -0.003 0.000 0.290 168 Y C 2.490 178.366 175.900 -0.040 0.000 1.137 168 Y CA 0.120 58.203 58.100 -0.029 0.000 1.163 168 Y CB -1.016 37.378 38.460 -0.111 0.000 0.988 168 Y HN 0.204 nan 8.280 nan 0.000 0.518 169 F N 0.608 120.667 119.950 0.181 0.000 2.161 169 F HA -0.224 4.301 4.527 -0.003 0.000 0.300 169 F C 2.015 177.868 175.800 0.089 0.000 1.089 169 F CA 1.512 59.585 58.000 0.122 0.000 1.282 169 F CB -0.371 38.683 39.000 0.090 0.000 1.010 169 F HN 0.031 nan 8.300 nan 0.000 0.485 170 D N 0.207 120.752 120.400 0.241 0.000 2.178 170 D HA -0.144 4.494 4.640 -0.003 0.000 0.201 170 D C 2.035 178.406 176.300 0.119 0.000 0.980 170 D CA 1.095 55.182 54.000 0.145 0.000 0.842 170 D CB -0.322 40.534 40.800 0.094 0.000 0.948 170 D HN 0.277 nan 8.370 nan 0.000 0.472 171 K N 0.281 120.754 120.400 0.123 0.000 2.097 171 K HA -0.061 4.257 4.320 -0.003 0.000 0.205 171 K C 2.156 178.808 176.600 0.086 0.000 1.050 171 K CA 0.490 56.835 56.287 0.098 0.000 0.938 171 K CB 0.031 32.597 32.500 0.111 0.000 0.718 171 K HN -0.001 nan 8.250 nan 0.000 0.442 172 V N 1.187 121.164 119.914 0.104 0.000 2.261 172 V HA -0.269 3.849 4.120 -0.003 0.000 0.246 172 V C 2.151 178.311 176.094 0.111 0.000 1.047 172 V CA 2.198 64.560 62.300 0.103 0.000 1.015 172 V CB -0.766 31.139 31.823 0.136 0.000 0.642 172 V HN 0.381 nan 8.190 nan 0.000 0.446 173 T N 0.529 115.159 114.554 0.126 0.000 2.684 173 T HA -0.213 4.135 4.350 -0.003 0.000 0.267 173 T C 2.043 176.789 174.700 0.077 0.000 1.036 173 T CA 1.804 63.964 62.100 0.101 0.000 1.148 173 T CB -0.491 68.435 68.868 0.097 0.000 0.863 173 T HN 0.585 nan 8.240 nan 0.000 0.436 174 A N 1.221 124.082 122.820 0.070 0.000 1.933 174 A HA 0.196 4.514 4.320 -0.003 0.000 0.218 174 A C 2.609 180.222 177.584 0.049 0.000 1.175 174 A CA 1.760 53.829 52.037 0.053 0.000 0.628 174 A CB -0.965 18.064 19.000 0.048 0.000 0.814 174 A HN 0.515 nan 8.150 nan 0.000 0.444 175 A N 0.273 123.125 122.820 0.052 0.000 1.929 175 A HA 0.035 4.353 4.320 -0.003 0.000 0.216 175 A C 2.016 179.635 177.584 0.057 0.000 1.176 175 A CA 1.452 53.514 52.037 0.042 0.000 0.628 175 A CB -0.563 18.454 19.000 0.029 0.000 0.816 175 A HN 1.009 nan 8.150 nan 0.000 0.444 176 I N -4.161 116.459 120.570 0.084 0.000 3.968 176 I HA 0.236 4.404 4.170 -0.003 0.000 0.328 176 I C 0.590 176.763 176.117 0.094 0.000 1.290 176 I CA -0.145 61.227 61.300 0.121 0.000 1.163 176 I CB 0.235 38.353 38.000 0.196 0.000 1.024 176 I HN -0.025 nan 8.210 nan 0.000 0.413 177 S N 0.000 115.740 115.700 0.067 0.000 2.498 177 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 177 S CA 0.000 58.229 58.200 0.049 0.000 1.107 177 S CB 0.000 63.225 63.200 0.041 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517