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 3c3p_1_B DATA FIRST_RESID 3 DATA SEQUENCE PIVDSRIGAY LDGLLPEADP VVAAXEQIAR ERNIPIVDRQ TGRLLYLLAR DATA SEQUENCE IKQPQLVVVP GDGLGCASWW FARAISISSR VVXIDPDRDN VEHARRXLHD DATA SEQUENCE NGLIDRVELQ VGDPLGIAAG QRDIDILFXD CDVFNGADVL ERXNRCLAKN DATA SEQUENCE ALLIAVNALR XXXXXXXXXX XXXXXXREFN HHLSRRRDFF TTIVPVGNGV DATA SEQUENCE LLGYRL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.305 177.300 0.009 0.000 1.155 3 P CA 0.000 63.105 63.100 0.008 0.000 0.800 3 P CB 0.000 31.705 31.700 0.008 0.000 0.726 4 I N 0.435 121.011 120.570 0.010 0.000 2.512 4 I HA 0.063 4.233 4.170 0.001 0.000 0.247 4 I C 0.937 177.061 176.117 0.012 0.000 1.094 4 I CA 0.614 61.921 61.300 0.011 0.000 1.427 4 I CB 0.384 38.391 38.000 0.011 0.000 1.149 4 I HN 0.356 nan 8.210 nan 0.000 0.438 5 V N -1.747 118.176 119.914 0.014 0.000 2.823 5 V HA 0.433 4.553 4.120 0.001 0.000 0.312 5 V C -0.695 175.410 176.094 0.018 0.000 1.072 5 V CA -1.085 61.225 62.300 0.017 0.000 0.937 5 V CB 1.719 33.555 31.823 0.022 0.000 1.013 5 V HN 0.161 nan 8.190 nan 0.000 0.430 6 D N 3.112 123.522 120.400 0.017 0.000 2.648 6 D HA -0.013 4.627 4.640 0.001 0.000 0.229 6 D C 1.558 177.872 176.300 0.023 0.000 1.119 6 D CA 1.227 55.236 54.000 0.016 0.000 0.850 6 D CB 1.277 42.084 40.800 0.012 0.000 1.169 6 D HN 1.018 nan 8.370 nan 0.000 0.489 7 S N 3.612 119.324 115.700 0.020 0.000 2.442 7 S HA -0.208 4.262 4.470 0.001 0.000 0.236 7 S C 1.724 176.345 174.600 0.035 0.000 1.007 7 S CA 0.695 58.909 58.200 0.025 0.000 0.965 7 S CB -0.057 63.154 63.200 0.019 0.000 0.773 7 S HN 0.561 nan 8.310 nan 0.000 0.504 8 R N 0.303 120.822 120.500 0.032 0.000 2.090 8 R HA 0.181 4.522 4.340 0.001 0.000 0.228 8 R C 2.061 178.405 176.300 0.074 0.000 1.110 8 R CA 1.188 57.313 56.100 0.042 0.000 0.973 8 R CB -0.339 29.972 30.300 0.018 0.000 0.869 8 R HN 0.368 nan 8.270 nan 0.000 0.440 9 I N 0.142 120.750 120.570 0.064 0.000 2.252 9 I HA -0.118 4.052 4.170 0.001 0.000 0.245 9 I C 2.415 178.609 176.117 0.129 0.000 1.102 9 I CA 1.595 62.956 61.300 0.102 0.000 1.385 9 I CB -1.514 36.525 38.000 0.065 0.000 1.064 9 I HN 0.270 nan 8.210 nan 0.000 0.414 10 G N 0.625 109.471 108.800 0.077 0.000 2.422 10 G HA2 -0.191 3.769 3.960 0.001 0.000 0.218 10 G HA3 -0.191 3.769 3.960 0.001 0.000 0.218 10 G C 1.855 176.787 174.900 0.053 0.000 1.146 10 G CA 0.957 46.090 45.100 0.055 0.000 0.769 10 G HN 0.485 nan 8.290 nan 0.000 0.547 11 A N -0.075 122.786 122.820 0.068 0.000 1.898 11 A HA -0.007 4.313 4.320 0.001 0.000 0.216 11 A C 2.202 179.833 177.584 0.080 0.000 1.181 11 A CA 1.679 53.754 52.037 0.062 0.000 0.620 11 A CB -0.636 18.403 19.000 0.064 0.000 0.819 11 A HN 0.480 nan 8.150 nan 0.000 0.442 12 Y N 0.635 120.938 120.300 0.004 0.000 2.163 12 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 12 Y C 1.913 177.816 175.900 0.005 0.000 1.136 12 Y CA 1.753 59.856 58.100 0.005 0.000 1.147 12 Y CB -0.311 38.152 38.460 0.005 0.000 0.987 12 Y HN 0.199 nan 8.280 nan 0.000 0.509 13 L N -0.155 121.016 121.223 -0.087 0.000 2.083 13 L HA -0.208 4.132 4.340 0.001 0.000 0.209 13 L C 1.924 178.706 176.870 -0.146 0.000 1.083 13 L CA 1.463 56.209 54.840 -0.156 0.000 0.752 13 L CB -0.600 41.447 42.059 -0.021 0.000 0.899 13 L HN 0.202 nan 8.230 nan 0.000 0.433 14 D N 0.178 120.527 120.400 -0.084 0.000 2.144 14 D HA -0.107 4.534 4.640 0.001 0.000 0.200 14 D C 2.154 178.405 176.300 -0.081 0.000 0.978 14 D CA 1.387 55.351 54.000 -0.060 0.000 0.833 14 D CB -0.223 40.563 40.800 -0.023 0.000 0.961 14 D HN 0.311 nan 8.370 nan 0.000 0.470 15 G N 0.480 109.212 108.800 -0.113 0.000 2.422 15 G HA2 -0.163 3.797 3.960 0.001 0.000 0.218 15 G HA3 -0.163 3.797 3.960 0.001 0.000 0.218 15 G C 1.633 176.448 174.900 -0.141 0.000 1.140 15 G CA 0.099 45.136 45.100 -0.106 0.000 0.775 15 G HN 0.265 nan 8.290 nan 0.000 0.545 16 L N 0.261 121.345 121.223 -0.231 0.000 2.478 16 L HA 0.226 4.566 4.340 0.001 0.000 0.223 16 L C 0.984 177.790 176.870 -0.108 0.000 1.140 16 L CA -0.392 54.327 54.840 -0.202 0.000 0.842 16 L CB -0.244 41.638 42.059 -0.296 0.000 0.953 16 L HN 0.118 nan 8.230 nan 0.000 0.452 17 L N 1.250 122.422 121.223 -0.085 0.000 2.483 17 L HA 0.067 4.408 4.340 0.001 0.000 0.276 17 L C -1.439 175.416 176.870 -0.025 0.000 1.213 17 L CA -1.221 53.594 54.840 -0.042 0.000 0.843 17 L CB -0.243 41.802 42.059 -0.024 0.000 1.107 17 L HN -0.019 nan 8.230 nan 0.000 0.487 18 P HA 0.105 nan 4.420 nan 0.000 0.279 18 P C -0.767 176.535 177.300 0.003 0.000 1.282 18 P CA -0.698 62.399 63.100 -0.004 0.000 0.788 18 P CB 0.514 32.215 31.700 0.001 0.000 1.139 19 E N -0.503 119.698 120.200 0.002 0.000 2.413 19 E HA 0.314 4.664 4.350 0.001 0.000 0.263 19 E C -0.161 176.445 176.600 0.011 0.000 1.015 19 E CA -0.553 55.849 56.400 0.003 0.000 0.916 19 E CB 0.441 30.140 29.700 -0.001 0.000 0.947 19 E HN 0.492 nan 8.360 nan 0.000 0.440 20 A N 3.916 126.744 122.820 0.013 0.000 2.366 20 A HA 0.043 4.364 4.320 0.001 0.000 0.249 20 A C -0.015 177.569 177.584 0.000 0.000 1.084 20 A CA -0.396 51.654 52.037 0.021 0.000 0.794 20 A CB 0.512 19.525 19.000 0.021 0.000 1.034 20 A HN 0.773 nan 8.150 nan 0.000 0.491 21 D N 1.208 121.604 120.400 -0.007 0.000 2.390 21 D HA 0.186 4.827 4.640 0.001 0.000 0.249 21 D C -1.557 174.702 176.300 -0.068 0.000 1.144 21 D CA -1.712 52.270 54.000 -0.031 0.000 0.880 21 D CB 1.126 41.908 40.800 -0.030 0.000 1.182 21 D HN 0.130 nan 8.370 nan 0.000 0.451 22 P HA -0.108 nan 4.420 nan 0.000 0.222 22 P C 1.565 178.779 177.300 -0.144 0.000 1.147 22 P CA 0.331 63.382 63.100 -0.081 0.000 0.790 22 P CB 0.349 32.013 31.700 -0.059 0.000 0.780 23 V N -0.261 119.523 119.914 -0.217 0.000 2.358 23 V HA -0.168 3.952 4.120 0.001 0.000 0.246 23 V C 2.600 178.416 176.094 -0.464 0.000 1.047 23 V CA 1.585 63.635 62.300 -0.416 0.000 1.035 23 V CB -0.958 30.441 31.823 -0.708 0.000 0.658 23 V HN -0.029 nan 8.190 nan 0.000 0.452 24 V N 0.189 119.868 119.914 -0.393 0.000 2.379 24 V HA -0.168 3.952 4.120 0.001 0.000 0.245 24 V C 2.677 178.691 176.094 -0.134 0.000 1.044 24 V CA 1.781 63.908 62.300 -0.288 0.000 1.036 24 V CB -1.012 30.709 31.823 -0.170 0.000 0.664 24 V HN 0.537 nan 8.190 nan 0.000 0.453 25 A N 0.141 122.902 122.820 -0.099 0.000 1.902 25 A HA 0.103 4.423 4.320 0.001 0.000 0.217 25 A C 1.717 179.263 177.584 -0.064 0.000 1.181 25 A CA 1.331 53.335 52.037 -0.055 0.000 0.623 25 A CB -0.627 18.347 19.000 -0.042 0.000 0.818 25 A HN 0.590 nan 8.150 nan 0.000 0.443 29 Q N 1.034 120.813 119.800 -0.035 0.000 2.123 29 Q HA 0.127 4.467 4.340 0.001 0.000 0.196 29 Q C 1.879 177.857 176.000 -0.036 0.000 0.958 29 Q CA 1.312 57.097 55.803 -0.029 0.000 0.841 29 Q CB -0.513 28.210 28.738 -0.025 0.000 0.915 29 Q HN 0.275 nan 8.270 nan 0.000 0.455 30 I N 0.656 121.195 120.570 -0.052 0.000 2.315 30 I HA -0.171 3.999 4.170 0.001 0.000 0.248 30 I C 2.872 178.938 176.117 -0.086 0.000 1.117 30 I CA 0.969 62.225 61.300 -0.073 0.000 1.404 30 I CB -0.196 37.730 38.000 -0.123 0.000 1.071 30 I HN 0.458 nan 8.210 nan 0.000 0.419 31 A N 1.076 123.844 122.820 -0.087 0.000 1.898 31 A HA -0.195 4.125 4.320 0.001 0.000 0.216 31 A C 2.714 180.274 177.584 -0.041 0.000 1.181 31 A CA 2.079 54.075 52.037 -0.069 0.000 0.620 31 A CB -0.934 18.036 19.000 -0.051 0.000 0.819 31 A HN 0.375 nan 8.150 nan 0.000 0.442 32 R N 0.836 121.317 120.500 -0.032 0.000 2.091 32 R HA -0.183 4.157 4.340 0.001 0.000 0.238 32 R C 2.000 178.287 176.300 -0.021 0.000 1.136 32 R CA 2.166 58.254 56.100 -0.021 0.000 0.959 32 R CB -1.466 nan 30.300 nan 0.000 0.856 32 R HN 0.936 nan 8.270 nan 0.000 0.437 33 E N 0.021 120.206 120.200 -0.025 0.000 2.076 33 E HA -0.105 4.246 4.350 0.001 0.000 0.190 33 E C 1.990 178.577 176.600 -0.022 0.000 0.979 33 E CA 0.602 56.990 56.400 -0.021 0.000 0.807 33 E CB -0.090 29.598 29.700 -0.020 0.000 0.761 33 E HN 0.557 nan 8.360 nan 0.000 0.454 34 R N 0.594 121.075 120.500 -0.031 0.000 2.313 34 R HA 0.039 4.379 4.340 0.001 0.000 0.199 34 R C 0.184 176.468 176.300 -0.027 0.000 0.958 34 R CA 0.448 56.530 56.100 -0.030 0.000 1.047 34 R CB -0.370 29.904 30.300 -0.043 0.000 0.955 34 R HN 0.161 nan 8.270 nan 0.000 0.481 35 N N 1.195 119.880 118.700 -0.025 0.000 2.725 35 N HA -0.185 4.555 4.740 0.001 0.000 0.251 35 N C -1.183 174.315 175.510 -0.020 0.000 1.031 35 N CA 0.609 53.647 53.050 -0.019 0.000 0.720 35 N CB -1.101 37.377 38.487 -0.015 0.000 0.930 35 N HN 0.264 nan 8.380 nan 0.000 0.543 36 I N 0.743 121.297 120.570 -0.027 0.000 2.336 36 I HA 0.355 4.526 4.170 0.001 0.000 0.292 36 I C -1.828 174.282 176.117 -0.012 0.000 0.991 36 I CA -1.956 59.329 61.300 -0.024 0.000 1.227 36 I CB 1.398 39.373 38.000 -0.042 0.000 1.366 36 I HN 0.008 nan 8.210 nan 0.000 0.466 37 P HA 0.356 nan 4.420 nan 0.000 0.276 37 P C -0.789 176.531 177.300 0.033 0.000 1.230 37 P CA -0.156 62.953 63.100 0.014 0.000 0.776 37 P CB 0.661 32.369 31.700 0.014 0.000 0.888 38 I N -1.538 119.059 120.570 0.045 0.000 3.074 38 I HA 0.522 4.693 4.170 0.001 0.000 0.310 38 I C -0.675 175.498 176.117 0.093 0.000 1.153 38 I CA -1.671 59.675 61.300 0.076 0.000 0.993 38 I CB 1.904 39.945 38.000 0.068 0.000 1.237 38 I HN -0.124 nan 8.210 nan 0.000 0.443 39 V N 3.696 123.687 119.914 0.129 0.000 2.540 39 V HA -0.016 4.105 4.120 0.001 0.000 0.297 39 V C 0.206 176.340 176.094 0.068 0.000 1.024 39 V CA 0.193 62.556 62.300 0.105 0.000 1.105 39 V CB -0.116 31.768 31.823 0.102 0.000 0.938 39 V HN 0.938 nan 8.190 nan 0.000 0.482 40 D N 4.955 125.369 120.400 0.024 0.000 2.361 40 D HA -0.004 4.636 4.640 0.001 0.000 0.239 40 D C 1.123 177.398 176.300 -0.042 0.000 1.200 40 D CA -0.388 53.618 54.000 0.011 0.000 0.915 40 D CB 0.650 41.451 40.800 0.002 0.000 1.170 40 D HN 0.389 nan 8.370 nan 0.000 0.444 41 R N -0.553 119.941 120.500 -0.010 0.000 2.096 41 R HA -0.140 4.200 4.340 0.001 0.000 0.235 41 R C 2.058 178.241 176.300 -0.195 0.000 1.127 41 R CA 1.174 57.251 56.100 -0.038 0.000 0.968 41 R CB 0.040 30.378 30.300 0.062 0.000 0.861 41 R HN 0.477 nan 8.270 nan 0.000 0.440 42 Q N -0.581 119.143 119.800 -0.128 0.000 2.119 42 Q HA -0.108 4.233 4.340 0.001 0.000 0.201 42 Q C 1.977 177.858 176.000 -0.198 0.000 0.972 42 Q CA 1.922 57.645 55.803 -0.134 0.000 0.847 42 Q CB -0.227 28.470 28.738 -0.068 0.000 0.903 42 Q HN 0.361 nan 8.270 nan 0.000 0.433 43 T N 0.316 114.750 114.554 -0.200 0.000 2.777 43 T HA -0.078 4.273 4.350 0.001 0.000 0.266 43 T C 1.825 176.277 174.700 -0.413 0.000 1.040 43 T CA 1.329 63.310 62.100 -0.199 0.000 1.141 43 T CB -0.513 68.300 68.868 -0.092 0.000 0.868 43 T HN 0.525 nan 8.240 nan 0.000 0.444 44 G N 1.572 109.916 108.800 -0.760 0.000 2.418 44 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 44 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 44 G C 1.712 175.706 174.900 -1.511 0.000 1.158 44 G CA 0.427 44.492 45.100 -1.725 0.000 0.771 44 G HN 0.412 nan 8.290 nan 0.000 0.545 45 R N -0.576 119.281 120.500 -1.071 0.000 2.091 45 R HA -0.037 4.303 4.340 0.001 0.000 0.238 45 R C 2.474 178.680 176.300 -0.158 0.000 1.136 45 R CA 1.216 57.052 56.100 -0.440 0.000 0.959 45 R CB -0.529 29.640 30.300 -0.218 0.000 0.856 45 R HN 0.383 nan 8.270 nan 0.000 0.437 46 L N 1.179 122.292 121.223 -0.185 0.000 2.046 46 L HA -0.131 4.210 4.340 0.001 0.000 0.208 46 L C 1.927 178.776 176.870 -0.035 0.000 1.077 46 L CA 1.600 56.401 54.840 -0.065 0.000 0.747 46 L CB -0.333 41.696 42.059 -0.050 0.000 0.896 46 L HN 0.135 nan 8.230 nan 0.000 0.432 47 L N -1.679 119.462 121.223 -0.137 0.000 2.042 47 L HA -0.274 4.067 4.340 0.001 0.000 0.210 47 L C 2.559 179.413 176.870 -0.025 0.000 1.076 47 L CA 1.899 56.660 54.840 -0.133 0.000 0.749 47 L CB -0.993 40.750 42.059 -0.526 0.000 0.893 47 L HN 0.372 nan 8.230 nan 0.000 0.432 48 Y N 0.674 120.920 120.300 -0.090 0.000 2.145 48 Y HA -0.297 4.253 4.550 0.001 0.000 0.286 48 Y C 2.496 178.438 175.900 0.071 0.000 1.145 48 Y CA 1.750 59.888 58.100 0.063 0.000 1.148 48 Y CB -0.158 38.419 38.460 0.195 0.000 0.981 48 Y HN 0.029 nan 8.280 nan 0.000 0.507 49 L N -0.409 120.895 121.223 0.136 0.000 2.017 49 L HA -0.220 4.120 4.340 0.001 0.000 0.208 49 L C 2.260 179.128 176.870 -0.003 0.000 1.073 49 L CA 1.581 56.458 54.840 0.061 0.000 0.745 49 L CB -0.486 41.639 42.059 0.111 0.000 0.894 49 L HN 0.357 nan 8.230 nan 0.000 0.432 50 L N -0.210 121.040 121.223 0.044 0.000 2.012 50 L HA -0.240 4.101 4.340 0.001 0.000 0.210 50 L C 2.842 179.753 176.870 0.068 0.000 1.073 50 L CA 1.360 56.245 54.840 0.075 0.000 0.748 50 L CB -0.905 41.236 42.059 0.136 0.000 0.891 50 L HN 0.389 nan 8.230 nan 0.000 0.431 51 A N -0.496 122.375 122.820 0.086 0.000 1.933 51 A HA -0.163 4.158 4.320 0.001 0.000 0.218 51 A C 2.361 179.910 177.584 -0.059 0.000 1.175 51 A CA 1.154 53.233 52.037 0.070 0.000 0.628 51 A CB -0.355 18.762 19.000 0.194 0.000 0.814 51 A HN 0.241 nan 8.150 nan 0.000 0.444 52 R N 0.267 120.657 120.500 -0.183 0.000 2.081 52 R HA -0.115 4.225 4.340 0.001 0.000 0.235 52 R C 2.115 178.365 176.300 -0.083 0.000 1.131 52 R CA 1.705 57.688 56.100 -0.195 0.000 0.960 52 R CB -0.981 29.148 30.300 -0.284 0.000 0.856 52 R HN 0.858 nan 8.270 nan 0.000 0.436 53 I N -1.462 119.079 120.570 -0.049 0.000 2.406 53 I HA -0.031 4.139 4.170 0.001 0.000 0.249 53 I C 2.186 178.299 176.117 -0.006 0.000 1.122 53 I CA 1.160 62.448 61.300 -0.020 0.000 1.431 53 I CB -0.260 37.734 38.000 -0.010 0.000 1.087 53 I HN -0.128 nan 8.210 nan 0.000 0.424 54 K N 1.606 122.012 120.400 0.010 0.000 2.148 54 K HA -0.078 4.242 4.320 0.001 0.000 0.204 54 K C 0.668 177.278 176.600 0.016 0.000 1.050 54 K CA 0.940 57.245 56.287 0.031 0.000 0.942 54 K CB -0.204 32.332 32.500 0.059 0.000 0.724 54 K HN 0.484 nan 8.250 nan 0.000 0.446 55 Q N 0.685 120.484 119.800 -0.003 0.000 2.453 55 Q HA -0.150 4.191 4.340 0.001 0.000 0.330 55 Q C -2.252 173.745 176.000 -0.006 0.000 1.417 55 Q CA 0.268 56.064 55.803 -0.011 0.000 0.902 55 Q CB -1.540 27.192 28.738 -0.011 0.000 1.154 55 Q HN 0.393 nan 8.270 nan 0.000 0.395 56 P HA -0.015 nan 4.420 nan 0.000 0.274 56 P C 0.289 177.577 177.300 -0.020 0.000 1.231 56 P CA 0.035 63.127 63.100 -0.013 0.000 0.790 56 P CB 0.824 32.506 31.700 -0.030 0.000 0.951 57 Q N 0.431 120.218 119.800 -0.021 0.000 2.349 57 Q HA 0.173 4.513 4.340 0.001 0.000 0.209 57 Q C 0.208 176.192 176.000 -0.026 0.000 0.920 57 Q CA 0.597 56.388 55.803 -0.020 0.000 0.901 57 Q CB 0.014 28.742 28.738 -0.016 0.000 1.021 57 Q HN 0.346 nan 8.270 nan 0.000 0.519 58 L N 0.500 121.702 121.223 -0.035 0.000 2.439 58 L HA 0.455 4.796 4.340 0.001 0.000 0.270 58 L C -1.508 175.317 176.870 -0.076 0.000 0.972 58 L CA -0.805 54.009 54.840 -0.044 0.000 0.836 58 L CB 2.177 44.217 42.059 -0.031 0.000 1.255 58 L HN -0.275 nan 8.230 nan 0.000 0.404 59 V N 5.516 125.365 119.914 -0.107 0.000 2.448 59 V HA 0.642 4.763 4.120 0.001 0.000 0.295 59 V C -0.521 175.490 176.094 -0.139 0.000 1.025 59 V CA -0.726 61.451 62.300 -0.205 0.000 0.859 59 V CB 1.909 33.498 31.823 -0.392 0.000 0.988 59 V HN 0.490 nan 8.190 nan 0.000 0.431 60 V N 5.225 125.075 119.914 -0.107 0.000 2.448 60 V HA 0.500 4.621 4.120 0.001 0.000 0.295 60 V C -0.325 175.794 176.094 0.041 0.000 1.025 60 V CA -0.556 61.730 62.300 -0.023 0.000 0.859 60 V CB 2.056 33.876 31.823 -0.006 0.000 0.988 60 V HN 0.621 nan 8.190 nan 0.000 0.431 61 V N 6.946 126.916 119.914 0.093 0.000 2.289 61 V HA 0.342 4.462 4.120 0.001 0.000 0.272 61 V C -2.375 173.851 176.094 0.219 0.000 1.026 61 V CA -1.457 60.975 62.300 0.220 0.000 0.807 61 V CB 1.628 33.564 31.823 0.187 0.000 1.044 61 V HN 0.760 nan 8.190 nan 0.000 0.443 62 P HA 0.420 nan 4.420 nan 0.000 0.274 62 P C 0.278 177.790 177.300 0.353 0.000 1.504 62 P CA 0.445 63.660 63.100 0.192 0.000 1.011 62 P CB 1.081 32.797 31.700 0.027 0.000 1.366 63 G N 2.370 111.346 108.800 0.295 0.000 3.421 63 G HA2 0.019 3.979 3.960 0.001 0.000 0.686 63 G HA3 0.019 3.979 3.960 0.001 0.000 0.686 63 G C -1.497 173.563 174.900 0.267 0.000 1.056 63 G CA -0.779 44.487 45.100 0.276 0.000 0.891 63 G HN 0.605 nan 8.290 nan 0.000 0.514 64 D N 0.945 121.461 120.400 0.193 0.000 2.354 64 D HA 0.497 5.137 4.640 0.001 0.000 0.230 64 D C 0.705 177.082 176.300 0.128 0.000 1.361 64 D CA 0.749 54.859 54.000 0.184 0.000 0.992 64 D CB 0.461 41.366 40.800 0.176 0.000 1.409 64 D HN 0.995 nan 8.370 nan 0.000 0.573 65 G N 3.245 112.111 108.800 0.109 0.000 2.255 65 G HA2 0.321 4.282 3.960 0.001 0.000 0.267 65 G HA3 0.321 4.282 3.960 0.001 0.000 0.267 65 G C 1.228 176.148 174.900 0.034 0.000 1.177 65 G CA 0.106 45.239 45.100 0.055 0.000 1.027 65 G HN 0.837 nan 8.290 nan 0.000 0.437 66 L N 1.242 122.463 121.223 -0.003 0.000 4.555 66 L HA -0.287 4.054 4.340 0.001 0.000 0.431 66 L C 1.894 178.851 176.870 0.145 0.000 1.136 66 L CA 0.722 55.529 54.840 -0.055 0.000 0.972 66 L CB -1.493 40.361 42.059 -0.342 0.000 1.999 66 L HN 1.503 nan 8.230 nan 0.000 0.900 67 G N -1.441 107.446 108.800 0.145 0.000 2.160 67 G HA2 -0.404 3.557 3.960 0.001 0.000 0.251 67 G HA3 -0.404 3.557 3.960 0.001 0.000 0.251 67 G C 1.003 176.017 174.900 0.190 0.000 1.008 67 G CA 0.720 45.928 45.100 0.179 0.000 0.724 67 G HN 0.541 nan 8.290 nan 0.000 0.514 68 C N -0.144 119.250 119.300 0.156 0.000 2.413 68 C HA 0.176 4.637 4.460 0.001 0.000 0.277 68 C C 3.357 178.510 174.990 0.271 0.000 1.228 68 C CA 2.330 61.462 59.018 0.190 0.000 1.731 68 C CB -1.050 26.796 27.740 0.176 0.000 2.042 68 C HN 1.318 nan 8.230 nan 0.000 0.468 69 A N -0.084 122.813 122.820 0.130 0.000 1.933 69 A HA -0.096 4.224 4.320 0.001 0.000 0.218 69 A C 2.333 179.963 177.584 0.075 0.000 1.175 69 A CA 2.284 54.271 52.037 -0.083 0.000 0.628 69 A CB -0.940 17.655 19.000 -0.674 0.000 0.814 69 A HN 0.667 nan 8.150 nan 0.000 0.444 70 S N -1.347 114.460 115.700 0.180 0.000 2.399 70 S HA -0.178 4.293 4.470 0.001 0.000 0.231 70 S C 1.594 176.326 174.600 0.220 0.000 1.022 70 S CA 1.001 59.348 58.200 0.244 0.000 0.983 70 S CB -0.471 62.846 63.200 0.194 0.000 0.803 70 S HN 0.805 nan 8.310 nan 0.000 0.480 71 W N 0.967 122.272 121.300 0.009 0.000 2.379 71 W HA -0.151 4.509 4.660 0.000 0.000 0.307 71 W C 1.395 177.835 176.519 -0.131 0.000 1.200 71 W CA 0.915 58.193 57.345 -0.112 0.000 1.297 71 W CB -0.552 28.751 29.460 -0.262 0.000 1.140 71 W HN 0.366 nan 8.180 nan 0.000 0.507 72 W N -0.177 121.109 121.300 -0.024 0.000 2.363 72 W HA -0.176 4.484 4.660 0.000 0.000 0.296 72 W C 2.260 178.688 176.519 -0.152 0.000 1.212 72 W CA 1.054 58.310 57.345 -0.148 0.000 1.260 72 W CB -1.312 28.011 29.460 -0.228 0.000 1.131 72 W HN -0.236 nan 8.180 nan 0.000 0.530 73 F N 0.051 120.096 119.950 0.157 0.000 2.163 73 F HA -0.069 4.459 4.527 0.001 0.000 0.297 73 F C 2.434 178.212 175.800 -0.037 0.000 1.094 73 F CA 1.282 59.311 58.000 0.048 0.000 1.290 73 F CB -1.490 37.521 39.000 0.019 0.000 1.017 73 F HN -0.141 nan 8.300 nan 0.000 0.483 74 A N 0.233 123.099 122.820 0.077 0.000 1.902 74 A HA -0.164 4.156 4.320 0.001 0.000 0.217 74 A C 2.350 179.842 177.584 -0.153 0.000 1.181 74 A CA 1.237 53.235 52.037 -0.064 0.000 0.623 74 A CB -0.543 18.382 19.000 -0.125 0.000 0.818 74 A HN 0.186 nan 8.150 nan 0.000 0.443 75 R N -0.530 119.804 120.500 -0.276 0.000 2.193 75 R HA -0.074 4.266 4.340 0.001 0.000 0.229 75 R C 1.942 178.297 176.300 0.093 0.000 1.110 75 R CA 1.204 57.177 56.100 -0.212 0.000 0.988 75 R CB -0.504 29.598 30.300 -0.330 0.000 0.871 75 R HN 0.532 nan 8.270 nan 0.000 0.458 76 A N 0.911 123.762 122.820 0.051 0.000 2.267 76 A HA 0.176 4.496 4.320 0.001 0.000 0.213 76 A C 1.128 178.662 177.584 -0.083 0.000 1.192 76 A CA -0.174 51.785 52.037 -0.130 0.000 0.851 76 A CB 0.055 18.873 19.000 -0.303 0.000 0.881 76 A HN 0.297 nan 8.150 nan 0.000 0.494 77 I N -2.761 117.790 120.570 -0.032 0.000 2.846 77 I HA 0.711 4.881 4.170 0.001 0.000 0.307 77 I C 0.109 176.209 176.117 -0.027 0.000 1.053 77 I CA -0.763 60.520 61.300 -0.027 0.000 1.050 77 I CB 2.158 40.151 38.000 -0.012 0.000 1.239 77 I HN 0.034 nan 8.210 nan 0.000 0.439 78 S N 3.255 118.941 115.700 -0.023 0.000 2.694 78 S HA 0.376 4.846 4.470 0.001 0.000 0.278 78 S C 0.757 175.346 174.600 -0.019 0.000 1.152 78 S CA -0.499 57.688 58.200 -0.021 0.000 1.010 78 S CB 1.309 64.499 63.200 -0.016 0.000 1.104 78 S HN 0.745 nan 8.310 nan 0.000 0.547 79 I N 1.616 122.175 120.570 -0.018 0.000 2.916 79 I HA -0.067 4.103 4.170 0.001 0.000 0.267 79 I C 2.281 178.391 176.117 -0.012 0.000 1.263 79 I CA 1.223 62.514 61.300 -0.015 0.000 1.471 79 I CB -0.558 37.433 38.000 -0.014 0.000 1.089 79 I HN 0.818 nan 8.210 nan 0.000 0.468 80 S N -2.043 113.650 115.700 -0.012 0.000 2.561 80 S HA 0.163 4.633 4.470 0.001 0.000 0.225 80 S C 1.004 175.598 174.600 -0.011 0.000 0.977 80 S CA -0.056 58.138 58.200 -0.010 0.000 0.926 80 S CB -0.289 62.905 63.200 -0.010 0.000 0.769 80 S HN 0.276 nan 8.310 nan 0.000 0.533 81 S N 0.855 116.547 115.700 -0.013 0.000 2.759 81 S HA 0.769 5.240 4.470 0.001 0.000 0.310 81 S C -0.484 174.108 174.600 -0.013 0.000 1.123 81 S CA -0.958 57.233 58.200 -0.015 0.000 0.959 81 S CB 1.116 64.305 63.200 -0.018 0.000 1.172 81 S HN 0.227 nan 8.310 nan 0.000 0.539 82 R N 0.459 120.950 120.500 -0.015 0.000 2.668 82 R HA 0.544 4.884 4.340 0.001 0.000 0.272 82 R C -1.806 174.484 176.300 -0.017 0.000 1.019 82 R CA -0.568 55.526 56.100 -0.010 0.000 0.894 82 R CB 1.553 31.849 30.300 -0.007 0.000 1.228 82 R HN 0.445 nan 8.270 nan 0.000 0.460 83 V N 2.703 122.616 119.914 -0.002 0.000 2.398 83 V HA 0.479 4.600 4.120 0.001 0.000 0.286 83 V C 0.308 176.412 176.094 0.016 0.000 1.026 83 V CA -0.653 61.646 62.300 -0.001 0.000 0.868 83 V CB 1.827 33.676 31.823 0.042 0.000 0.982 83 V HN 0.424 nan 8.190 nan 0.000 0.443 87 D N 5.886 126.347 120.400 0.102 0.000 2.859 87 D HA 0.555 5.195 4.640 0.001 0.000 0.223 87 D C -2.216 174.134 176.300 0.082 0.000 1.218 87 D CA -1.573 52.490 54.000 0.105 0.000 0.850 87 D CB 3.198 44.058 40.800 0.099 0.000 1.656 87 D HN 0.217 nan 8.370 nan 0.000 0.484 88 P HA 0.036 nan 4.420 nan 0.000 0.236 88 P C -0.337 176.990 177.300 0.045 0.000 1.177 88 P CA 0.374 63.510 63.100 0.060 0.000 0.773 88 P CB 0.296 32.031 31.700 0.059 0.000 0.878 89 D N 0.007 120.435 120.400 0.046 0.000 2.373 89 D HA 0.260 4.900 4.640 0.001 0.000 0.227 89 D C 1.535 177.859 176.300 0.040 0.000 1.091 89 D CA -0.241 53.780 54.000 0.036 0.000 0.840 89 D CB 1.030 41.847 40.800 0.029 0.000 1.060 89 D HN -0.179 nan 8.370 nan 0.000 0.502 90 R N 3.412 123.932 120.500 0.034 0.000 2.170 90 R HA -0.168 4.173 4.340 0.001 0.000 0.242 90 R C 1.285 177.609 176.300 0.040 0.000 1.145 90 R CA 1.796 57.917 56.100 0.035 0.000 0.984 90 R CB -0.876 29.440 30.300 0.026 0.000 0.869 90 R HN 0.522 nan 8.270 nan 0.000 0.455 91 D N 0.480 120.903 120.400 0.038 0.000 2.123 91 D HA -0.095 4.545 4.640 0.001 0.000 0.200 91 D C 1.359 177.700 176.300 0.067 0.000 0.976 91 D CA 1.065 55.091 54.000 0.044 0.000 0.831 91 D CB -0.185 40.632 40.800 0.028 0.000 0.974 91 D HN 0.416 nan 8.370 nan 0.000 0.469 92 N N 0.427 119.162 118.700 0.058 0.000 2.188 92 N HA -0.090 4.651 4.740 0.001 0.000 0.184 92 N C 1.977 177.553 175.510 0.111 0.000 1.018 92 N CA 0.401 53.495 53.050 0.073 0.000 0.858 92 N CB -0.084 38.439 38.487 0.060 0.000 0.989 92 N HN 0.079 nan 8.380 nan 0.000 0.426 93 V N 1.610 121.576 119.914 0.088 0.000 2.453 93 V HA -0.085 4.035 4.120 0.001 0.000 0.247 93 V C 2.099 178.240 176.094 0.077 0.000 1.048 93 V CA 1.261 63.611 62.300 0.084 0.000 1.049 93 V CB -0.238 31.624 31.823 0.065 0.000 0.672 93 V HN 0.172 nan 8.190 nan 0.000 0.457 94 E N -0.621 119.620 120.200 0.069 0.000 2.208 94 E HA -0.159 4.191 4.350 0.001 0.000 0.193 94 E C 2.111 178.740 176.600 0.048 0.000 0.988 94 E CA 0.817 57.244 56.400 0.044 0.000 0.828 94 E CB -0.383 29.334 29.700 0.030 0.000 0.763 94 E HN 0.701 nan 8.360 nan 0.000 0.478 95 H N 0.676 119.750 119.070 0.007 0.000 2.326 95 H HA 0.026 4.582 4.556 0.001 0.000 0.301 95 H C 1.797 177.129 175.328 0.006 0.000 1.081 95 H CA 1.627 57.673 56.048 -0.003 0.000 1.334 95 H CB 0.231 29.987 29.762 -0.009 0.000 1.385 95 H HN 0.093 nan 8.280 nan 0.000 0.504 96 A N 1.610 124.515 122.820 0.142 0.000 1.902 96 A HA -0.172 4.148 4.320 0.001 0.000 0.217 96 A C 2.642 180.254 177.584 0.048 0.000 1.181 96 A CA 1.533 53.640 52.037 0.117 0.000 0.623 96 A CB -0.707 18.388 19.000 0.158 0.000 0.818 96 A HN 0.454 nan 8.150 nan 0.000 0.443 97 R N -0.380 120.144 120.500 0.039 0.000 2.081 97 R HA -0.111 4.229 4.340 0.001 0.000 0.235 97 R C 1.793 178.108 176.300 0.024 0.000 1.131 97 R CA 1.276 57.400 56.100 0.041 0.000 0.960 97 R CB -0.411 29.902 30.300 0.023 0.000 0.856 97 R HN 0.573 nan 8.270 nan 0.000 0.436 101 H N 1.384 120.480 119.070 0.045 0.000 2.326 101 H HA -0.121 4.436 4.556 0.001 0.000 0.301 101 H C 0.978 176.321 175.328 0.024 0.000 1.081 101 H CA 2.229 58.291 56.048 0.025 0.000 1.334 101 H CB 0.423 30.188 29.762 0.006 0.000 1.385 101 H HN 0.275 nan 8.280 nan 0.000 0.504 102 D N 0.376 120.870 120.400 0.157 0.000 2.218 102 D HA -0.099 4.541 4.640 0.001 0.000 0.204 102 D C 1.044 177.364 176.300 0.033 0.000 0.976 102 D CA 0.764 54.814 54.000 0.084 0.000 0.853 102 D CB -0.181 40.653 40.800 0.057 0.000 0.939 102 D HN 0.418 nan 8.370 nan 0.000 0.481 103 N N -0.485 118.262 118.700 0.078 0.000 2.238 103 N HA 0.137 4.877 4.740 0.001 0.000 0.222 103 N C 0.802 176.339 175.510 0.045 0.000 1.133 103 N CA 0.390 53.511 53.050 0.119 0.000 0.854 103 N CB 1.387 40.081 38.487 0.345 0.000 1.041 103 N HN 0.088 nan 8.380 nan 0.000 0.510 104 G N 1.271 110.055 108.800 -0.027 0.000 2.198 104 G HA2 -0.250 3.710 3.960 0.001 0.000 0.260 104 G HA3 -0.250 3.710 3.960 0.001 0.000 0.260 104 G C 0.553 175.423 174.900 -0.050 0.000 1.025 104 G CA 0.179 45.241 45.100 -0.064 0.000 0.769 104 G HN 0.396 nan 8.290 nan 0.000 0.507 105 L N -1.093 120.115 121.223 -0.026 0.000 2.858 105 L HA 0.374 4.715 4.340 0.001 0.000 0.251 105 L C 2.243 179.113 176.870 -0.001 0.000 1.149 105 L CA -0.310 54.508 54.840 -0.036 0.000 0.955 105 L CB 0.114 42.120 42.059 -0.090 0.000 1.289 105 L HN 0.233 nan 8.230 nan 0.000 0.542 106 I N 1.621 122.202 120.570 0.019 0.000 2.567 106 I HA -0.252 3.918 4.170 0.001 0.000 0.257 106 I C 2.021 178.157 176.117 0.031 0.000 1.184 106 I CA 1.432 62.762 61.300 0.051 0.000 1.451 106 I CB -0.172 37.890 38.000 0.103 0.000 1.089 106 I HN 0.355 nan 8.210 nan 0.000 0.441 107 D N 0.860 121.263 120.400 0.005 0.000 2.350 107 D HA -0.238 4.403 4.640 0.001 0.000 0.216 107 D C 1.701 178.003 176.300 0.003 0.000 0.968 107 D CA 1.021 55.023 54.000 0.002 0.000 0.894 107 D CB -0.491 40.302 40.800 -0.011 0.000 0.909 107 D HN 0.592 nan 8.370 nan 0.000 0.520 108 R N -0.167 120.334 120.500 0.002 0.000 2.596 108 R HA 0.372 4.712 4.340 0.001 0.000 0.369 108 R C -0.831 175.475 176.300 0.010 0.000 1.042 108 R CA -0.362 55.738 56.100 0.000 0.000 1.120 108 R CB 0.447 30.740 30.300 -0.012 0.000 1.353 108 R HN -0.025 nan 8.270 nan 0.000 0.564 109 V N 1.314 121.242 119.914 0.024 0.000 2.577 109 V HA 0.304 4.424 4.120 0.001 0.000 0.303 109 V C -0.769 175.350 176.094 0.042 0.000 1.042 109 V CA -0.812 61.511 62.300 0.038 0.000 0.872 109 V CB 2.042 33.900 31.823 0.057 0.000 0.998 109 V HN 0.276 nan 8.190 nan 0.000 0.423 110 E N 5.067 125.291 120.200 0.039 0.000 2.133 110 E HA 0.644 4.995 4.350 0.001 0.000 0.274 110 E C -1.633 174.995 176.600 0.048 0.000 0.930 110 E CA -0.547 55.876 56.400 0.038 0.000 0.770 110 E CB 1.302 31.019 29.700 0.028 0.000 1.104 110 E HN 0.640 nan 8.360 nan 0.000 0.403 111 L N 4.015 125.268 121.223 0.050 0.000 2.346 111 L HA 0.479 4.820 4.340 0.001 0.000 0.276 111 L C -0.329 176.570 176.870 0.049 0.000 1.006 111 L CA -0.767 54.108 54.840 0.057 0.000 0.817 111 L CB 1.883 43.981 42.059 0.064 0.000 1.272 111 L HN 0.562 nan 8.230 nan 0.000 0.421 112 Q N 2.229 122.061 119.800 0.052 0.000 2.359 112 Q HA 0.511 4.852 4.340 0.001 0.000 0.274 112 Q C -1.362 174.669 176.000 0.051 0.000 1.074 112 Q CA -0.848 54.982 55.803 0.045 0.000 0.810 112 Q CB 3.534 32.296 28.738 0.040 0.000 1.342 112 Q HN 0.322 nan 8.270 nan 0.000 0.427 113 V N 1.428 121.368 119.914 0.044 0.000 2.432 113 V HA 0.847 4.967 4.120 0.001 0.000 0.275 113 V C 0.516 176.635 176.094 0.042 0.000 1.043 113 V CA 0.311 62.638 62.300 0.045 0.000 0.925 113 V CB 0.782 32.628 31.823 0.038 0.000 0.985 113 V HN 0.992 nan 8.190 nan 0.000 0.466 114 G N 3.706 112.535 108.800 0.049 0.000 2.345 114 G HA2 0.127 4.087 3.960 0.001 0.000 0.285 114 G HA3 0.127 4.087 3.960 0.001 0.000 0.285 114 G C -1.483 173.452 174.900 0.060 0.000 1.297 114 G CA -0.710 44.418 45.100 0.047 0.000 0.875 114 G HN 0.546 nan 8.290 nan 0.000 0.506 115 D N 0.893 121.326 120.400 0.054 0.000 2.346 115 D HA 0.354 4.995 4.640 0.001 0.000 0.260 115 D C -1.035 175.307 176.300 0.069 0.000 1.252 115 D CA -1.522 52.517 54.000 0.066 0.000 0.895 115 D CB 1.640 42.468 40.800 0.047 0.000 1.097 115 D HN -0.066 nan 8.370 nan 0.000 0.489 116 P HA -0.135 nan 4.420 nan 0.000 0.212 116 P C 1.663 178.953 177.300 -0.017 0.000 1.178 116 P CA 1.082 64.241 63.100 0.097 0.000 0.915 116 P CB 0.195 32.047 31.700 0.253 0.000 0.788 117 L N -1.624 119.529 121.223 -0.116 0.000 2.201 117 L HA -0.032 4.308 4.340 0.001 0.000 0.212 117 L C 2.601 179.419 176.870 -0.086 0.000 1.105 117 L CA 1.425 56.152 54.840 -0.187 0.000 0.775 117 L CB -1.541 40.331 42.059 -0.311 0.000 0.913 117 L HN 0.103 nan 8.230 nan 0.000 0.440 118 G N 0.734 109.511 108.800 -0.039 0.000 2.421 118 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 118 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 118 G C 1.580 176.473 174.900 -0.012 0.000 1.171 118 G CA 0.681 45.771 45.100 -0.017 0.000 0.775 118 G HN 0.279 nan 8.290 nan 0.000 0.543 119 I N 1.035 121.604 120.570 -0.003 0.000 2.480 119 I HA 0.006 4.176 4.170 0.001 0.000 0.251 119 I C 3.232 179.347 176.117 -0.004 0.000 1.124 119 I CA 0.691 61.994 61.300 0.004 0.000 1.444 119 I CB -0.183 37.828 38.000 0.018 0.000 1.098 119 I HN 0.230 nan 8.210 nan 0.000 0.428 120 A N 1.074 123.886 122.820 -0.013 0.000 1.978 120 A HA -0.152 4.168 4.320 0.001 0.000 0.220 120 A C 2.430 179.999 177.584 -0.025 0.000 1.170 120 A CA 1.768 53.794 52.037 -0.019 0.000 0.636 120 A CB -0.643 18.335 19.000 -0.037 0.000 0.810 120 A HN 0.426 nan 8.150 nan 0.000 0.448 121 A N -0.734 122.067 122.820 -0.033 0.000 2.216 121 A HA 0.246 4.567 4.320 0.001 0.000 0.214 121 A C 2.052 179.626 177.584 -0.017 0.000 1.160 121 A CA 1.339 53.358 52.037 -0.029 0.000 0.725 121 A CB -0.866 18.112 19.000 -0.036 0.000 0.784 121 A HN 0.689 nan 8.150 nan 0.000 0.472 122 G N -1.454 107.339 108.800 -0.012 0.000 2.712 122 G HA2 0.115 4.075 3.960 0.001 0.000 0.212 122 G HA3 0.115 4.075 3.960 0.001 0.000 0.212 122 G C 0.717 175.614 174.900 -0.006 0.000 1.142 122 G CA -0.099 44.997 45.100 -0.007 0.000 0.789 122 G HN 0.429 nan 8.290 nan 0.000 0.535 123 Q N -0.059 119.737 119.800 -0.008 0.000 2.312 123 Q HA 0.630 4.971 4.340 0.001 0.000 0.236 123 Q C 0.177 176.172 176.000 -0.009 0.000 0.965 123 Q CA -0.110 55.688 55.803 -0.007 0.000 0.894 123 Q CB 1.054 29.787 28.738 -0.008 0.000 1.225 123 Q HN 0.358 nan 8.270 nan 0.000 0.478 124 R N 0.171 120.666 120.500 -0.009 0.000 2.744 124 R HA 0.399 4.739 4.340 0.001 0.000 0.279 124 R C -0.455 175.838 176.300 -0.013 0.000 0.977 124 R CA -0.465 55.629 56.100 -0.010 0.000 0.906 124 R CB 0.184 30.479 30.300 -0.009 0.000 1.197 124 R HN 0.732 nan 8.270 nan 0.000 0.463 125 D N 0.702 121.093 120.400 -0.015 0.000 2.699 125 D HA -0.132 4.509 4.640 0.001 0.000 0.239 125 D C -0.258 176.030 176.300 -0.019 0.000 1.136 125 D CA 1.137 55.125 54.000 -0.019 0.000 0.668 125 D CB -1.175 39.614 40.800 -0.019 0.000 1.060 125 D HN 0.668 nan 8.370 nan 0.000 0.429 126 I N 0.768 121.328 120.570 -0.017 0.000 2.598 126 I HA -0.044 4.126 4.170 0.001 0.000 0.284 126 I C 1.681 177.787 176.117 -0.019 0.000 1.140 126 I CA 0.022 61.310 61.300 -0.019 0.000 1.420 126 I CB 0.633 38.626 38.000 -0.012 0.000 1.387 126 I HN -0.105 nan 8.210 nan 0.000 0.553 127 D N 6.218 126.602 120.400 -0.026 0.000 2.216 127 D HA 0.205 4.846 4.640 0.001 0.000 0.208 127 D C 0.473 176.770 176.300 -0.005 0.000 0.960 127 D CA 1.310 55.301 54.000 -0.016 0.000 0.861 127 D CB 0.688 41.478 40.800 -0.017 0.000 0.985 127 D HN 0.347 nan 8.370 nan 0.000 0.493 128 I N 1.426 121.971 120.570 -0.042 0.000 2.478 128 I HA 0.194 4.365 4.170 0.001 0.000 0.287 128 I C -1.265 174.818 176.117 -0.057 0.000 1.042 128 I CA -0.915 60.356 61.300 -0.048 0.000 1.067 128 I CB 2.771 40.682 38.000 -0.148 0.000 1.233 128 I HN -0.212 nan 8.210 nan 0.000 0.431 129 L N 7.488 128.728 121.223 0.030 0.000 2.298 129 L HA 0.560 4.900 4.340 0.001 0.000 0.284 129 L C -1.049 175.904 176.870 0.139 0.000 1.013 129 L CA -0.021 54.853 54.840 0.057 0.000 0.824 129 L CB 1.157 43.248 42.059 0.053 0.000 1.221 129 L HN 0.438 nan 8.230 nan 0.000 0.418 133 C N 1.893 121.161 119.300 -0.052 0.000 2.419 133 C HA -0.060 4.401 4.460 0.001 0.000 0.283 133 C C 1.855 176.818 174.990 -0.045 0.000 1.373 133 C CA 0.417 59.416 59.018 -0.032 0.000 1.781 133 C CB -0.509 27.228 27.740 -0.005 0.000 1.886 133 C HN 0.568 nan 8.230 nan 0.000 0.520 134 D N 0.139 120.505 120.400 -0.056 0.000 2.348 134 D HA -0.019 4.621 4.640 0.001 0.000 0.216 134 D C 1.956 178.177 176.300 -0.132 0.000 0.970 134 D CA 0.807 54.766 54.000 -0.069 0.000 0.889 134 D CB 0.149 40.920 40.800 -0.048 0.000 0.912 134 D HN 0.346 nan 8.370 nan 0.000 0.524 135 V N -0.727 119.060 119.914 -0.212 0.000 3.013 135 V HA 0.148 4.268 4.120 0.001 0.000 0.238 135 V C 0.094 175.828 176.094 -0.600 0.000 1.161 135 V CA 0.518 62.543 62.300 -0.458 0.000 1.170 135 V CB 0.421 31.876 31.823 -0.615 0.000 0.917 135 V HN -0.119 nan 8.190 nan 0.000 0.478 136 F N 0.058 119.968 119.950 -0.067 0.000 2.577 136 F HA 0.472 5.000 4.527 0.001 0.000 0.318 136 F C 0.069 175.780 175.800 -0.148 0.000 1.065 136 F CA -1.260 56.681 58.000 -0.099 0.000 0.929 136 F CB 0.957 39.890 39.000 -0.112 0.000 1.237 136 F HN -0.106 nan 8.300 nan 0.000 0.468 137 N N 0.270 119.001 118.700 0.052 0.000 2.434 137 N HA 0.284 5.025 4.740 0.001 0.000 0.272 137 N C 1.030 176.339 175.510 -0.335 0.000 1.040 137 N CA -0.174 52.806 53.050 -0.116 0.000 0.956 137 N CB 1.579 40.022 38.487 -0.073 0.000 1.108 137 N HN 0.934 nan 8.380 nan 0.000 0.481 138 G N 1.833 110.181 108.800 -0.752 0.000 2.469 138 G HA2 -0.345 3.616 3.960 0.001 0.000 0.220 138 G HA3 -0.345 3.616 3.960 0.001 0.000 0.220 138 G C 1.457 175.676 174.900 -1.135 0.000 1.136 138 G CA 1.078 45.217 45.100 -1.601 0.000 0.759 138 G HN 0.645 nan 8.290 nan 0.000 0.562 139 A N 1.015 123.438 122.820 -0.661 0.000 1.933 139 A HA -0.049 4.272 4.320 0.001 0.000 0.218 139 A C 2.100 179.588 177.584 -0.159 0.000 1.175 139 A CA 2.103 54.033 52.037 -0.178 0.000 0.628 139 A CB -0.333 18.629 19.000 -0.063 0.000 0.814 139 A HN 0.302 nan 8.150 nan 0.000 0.444 140 D N -0.281 120.012 120.400 -0.177 0.000 2.144 140 D HA -0.075 4.566 4.640 0.001 0.000 0.200 140 D C 2.065 178.275 176.300 -0.151 0.000 0.978 140 D CA 1.314 55.242 54.000 -0.120 0.000 0.833 140 D CB -0.492 40.263 40.800 -0.075 0.000 0.961 140 D HN 0.232 nan 8.370 nan 0.000 0.470 141 V N 0.931 120.711 119.914 -0.224 0.000 2.295 141 V HA -0.190 3.930 4.120 0.001 0.000 0.246 141 V C 2.397 178.402 176.094 -0.149 0.000 1.049 141 V CA 1.017 63.170 62.300 -0.245 0.000 1.024 141 V CB -0.339 31.302 31.823 -0.302 0.000 0.648 141 V HN 0.129 nan 8.190 nan 0.000 0.447 142 L N -0.148 121.007 121.223 -0.113 0.000 2.217 142 L HA -0.036 4.305 4.340 0.001 0.000 0.211 142 L C 2.433 179.308 176.870 0.009 0.000 1.107 142 L CA 1.636 56.473 54.840 -0.005 0.000 0.783 142 L CB -0.756 41.353 42.059 0.084 0.000 0.919 142 L HN 0.300 nan 8.230 nan 0.000 0.442 143 E N -0.224 119.962 120.200 -0.022 0.000 2.150 143 E HA -0.086 4.264 4.350 0.001 0.000 0.193 143 E C 0.920 177.509 176.600 -0.018 0.000 0.985 143 E CA 0.568 56.961 56.400 -0.011 0.000 0.814 143 E CB 0.117 29.801 29.700 -0.027 0.000 0.752 143 E HN 0.510 nan 8.360 nan 0.000 0.466 147 R N 0.885 121.402 120.500 0.028 0.000 2.285 147 R HA 0.225 4.565 4.340 0.001 0.000 0.213 147 R C 1.048 177.350 176.300 0.004 0.000 1.068 147 R CA 0.906 57.013 56.100 0.012 0.000 1.004 147 R CB -0.707 29.598 30.300 0.007 0.000 0.873 147 R HN 0.460 nan 8.270 nan 0.000 0.467 148 C N 0.303 119.606 119.300 0.005 0.000 2.696 148 C HA 0.295 4.755 4.460 0.001 0.000 0.264 148 C C 1.166 176.155 174.990 -0.002 0.000 1.288 148 C CA -0.614 58.403 59.018 -0.002 0.000 1.717 148 C CB -0.753 26.983 27.740 -0.006 0.000 1.893 148 C HN 0.181 nan 8.230 nan 0.000 0.577 149 L N 1.689 122.916 121.223 0.006 0.000 2.380 149 L HA 0.450 4.791 4.340 0.001 0.000 0.273 149 L C 0.807 177.660 176.870 -0.027 0.000 1.138 149 L CA -0.138 54.701 54.840 -0.000 0.000 0.832 149 L CB 0.367 42.440 42.059 0.023 0.000 1.124 149 L HN 0.198 nan 8.230 nan 0.000 0.454 150 A N 3.794 126.594 122.820 -0.034 0.000 2.346 150 A HA 0.193 4.513 4.320 0.001 0.000 0.252 150 A C 0.143 177.679 177.584 -0.081 0.000 1.089 150 A CA -0.395 51.613 52.037 -0.047 0.000 0.797 150 A CB 0.264 19.241 19.000 -0.038 0.000 1.047 150 A HN 0.770 nan 8.150 nan 0.000 0.494 151 K N 0.466 120.817 120.400 -0.083 0.000 2.489 151 K HA -0.012 4.308 4.320 0.001 0.000 0.278 151 K C 0.001 176.510 176.600 -0.151 0.000 1.000 151 K CA 0.971 57.187 56.287 -0.118 0.000 1.012 151 K CB -0.360 32.089 32.500 -0.085 0.000 0.903 151 K HN 0.783 nan 8.250 nan 0.000 0.485 152 N N 0.593 119.129 118.700 -0.273 0.000 2.714 152 N HA -0.256 4.484 4.740 0.001 0.000 0.250 152 N C -0.794 174.534 175.510 -0.304 0.000 1.117 152 N CA 0.253 53.040 53.050 -0.440 0.000 0.719 152 N CB -0.889 37.481 38.487 -0.195 0.000 1.081 152 N HN 0.701 nan 8.380 nan 0.000 0.557 153 A N 0.212 122.903 122.820 -0.215 0.000 2.466 153 A HA 0.448 4.768 4.320 0.001 0.000 0.238 153 A C 0.187 177.770 177.584 -0.001 0.000 1.074 153 A CA 0.127 52.123 52.037 -0.069 0.000 0.774 153 A CB 0.463 19.447 19.000 -0.027 0.000 1.015 153 A HN 0.287 nan 8.150 nan 0.000 0.498 154 L N 1.979 123.269 121.223 0.111 0.000 2.325 154 L HA 0.593 4.933 4.340 0.001 0.000 0.281 154 L C -0.809 176.174 176.870 0.189 0.000 1.004 154 L CA -0.582 54.382 54.840 0.207 0.000 0.823 154 L CB 1.457 43.656 42.059 0.233 0.000 1.236 154 L HN 0.658 nan 8.230 nan 0.000 0.415 155 L N 6.609 127.970 121.223 0.230 0.000 2.276 155 L HA 0.574 4.915 4.340 0.001 0.000 0.286 155 L C -0.881 176.092 176.870 0.172 0.000 1.061 155 L CA 0.283 55.233 54.840 0.183 0.000 0.807 155 L CB 0.708 42.869 42.059 0.170 0.000 1.177 155 L HN 0.554 nan 8.230 nan 0.000 0.429 156 I N 5.818 126.485 120.570 0.160 0.000 2.411 156 I HA 0.552 4.722 4.170 0.001 0.000 0.284 156 I C -0.345 175.773 176.117 0.002 0.000 1.012 156 I CA -0.537 60.862 61.300 0.164 0.000 1.119 156 I CB 1.595 39.801 38.000 0.344 0.000 1.261 156 I HN 0.763 nan 8.210 nan 0.000 0.448 157 A N 7.016 129.830 122.820 -0.009 0.000 2.285 157 A HA 0.705 5.025 4.320 0.001 0.000 0.310 157 A C -0.226 177.309 177.584 -0.081 0.000 1.266 157 A CA -0.583 51.395 52.037 -0.097 0.000 0.832 157 A CB 0.981 20.000 19.000 0.031 0.000 1.163 157 A HN 0.567 nan 8.150 nan 0.000 0.499 158 V N 1.012 120.816 119.914 -0.183 0.000 3.036 158 V HA 0.492 4.613 4.120 0.001 0.000 0.308 158 V C 0.457 176.534 176.094 -0.027 0.000 1.070 158 V CA -0.583 61.684 62.300 -0.056 0.000 1.056 158 V CB 0.724 32.560 31.823 0.022 0.000 1.084 158 V HN 0.917 nan 8.190 nan 0.000 0.471 159 N N 0.540 119.244 118.700 0.007 0.000 2.754 159 N HA -0.197 4.543 4.740 0.001 0.000 0.248 159 N C 0.892 176.410 175.510 0.013 0.000 1.093 159 N CA 1.101 54.157 53.050 0.010 0.000 0.699 159 N CB -1.294 37.195 38.487 0.004 0.000 1.016 159 N HN 1.257 nan 8.380 nan 0.000 0.552 160 A N -0.598 122.234 122.820 0.021 0.000 2.119 160 A HA 0.144 4.464 4.320 0.001 0.000 0.216 160 A C 2.034 179.639 177.584 0.035 0.000 1.152 160 A CA 0.807 52.868 52.037 0.039 0.000 0.708 160 A CB 0.124 19.151 19.000 0.045 0.000 0.805 160 A HN 0.356 nan 8.150 nan 0.000 0.460 161 L N -2.822 118.415 121.223 0.024 0.000 2.781 161 L HA 0.370 4.710 4.340 0.001 0.000 0.245 161 L C 0.773 177.652 176.870 0.015 0.000 1.118 161 L CA -0.051 54.800 54.840 0.019 0.000 0.918 161 L CB 0.411 42.479 42.059 0.016 0.000 1.246 161 L HN 0.187 nan 8.230 nan 0.000 0.526 180 E N 0.480 120.749 120.200 0.114 0.000 2.153 180 E HA -0.144 4.207 4.350 0.001 0.000 0.194 180 E C 1.236 177.956 176.600 0.199 0.000 0.988 180 E CA 1.354 57.825 56.400 0.118 0.000 0.811 180 E CB -0.070 29.682 29.700 0.086 0.000 0.746 180 E HN 0.314 nan 8.360 nan 0.000 0.466 181 F N 2.099 122.080 119.950 0.053 0.000 2.146 181 F HA -0.108 4.419 4.527 0.001 0.000 0.298 181 F C 1.818 177.656 175.800 0.063 0.000 1.096 181 F CA 1.438 59.474 58.000 0.059 0.000 1.275 181 F CB -0.271 38.737 39.000 0.013 0.000 1.008 181 F HN 0.028 nan 8.300 nan 0.000 0.480 182 N N -0.433 118.259 118.700 -0.014 0.000 2.166 182 N HA -0.224 4.516 4.740 0.001 0.000 0.186 182 N C 1.813 177.233 175.510 -0.151 0.000 1.019 182 N CA 1.717 54.684 53.050 -0.139 0.000 0.856 182 N CB -0.815 37.668 38.487 -0.007 0.000 0.993 182 N HN 0.499 nan 8.380 nan 0.000 0.426 183 H N -0.494 118.508 119.070 -0.113 0.000 2.333 183 H HA -0.070 4.486 4.556 0.001 0.000 0.302 183 H C 2.186 177.444 175.328 -0.116 0.000 1.075 183 H CA 2.015 58.009 56.048 -0.091 0.000 1.348 183 H CB -0.234 29.510 29.762 -0.030 0.000 1.393 183 H HN 0.358 nan 8.280 nan 0.000 0.509 184 H N -0.517 118.482 119.070 -0.118 0.000 2.319 184 H HA -0.121 4.435 4.556 0.001 0.000 0.299 184 H C 2.005 177.137 175.328 -0.326 0.000 1.092 184 H CA 1.842 57.785 56.048 -0.174 0.000 1.302 184 H CB -0.400 29.324 29.762 -0.063 0.000 1.373 184 H HN 0.385 nan 8.280 nan 0.000 0.497 185 L N -0.097 120.748 121.223 -0.631 0.000 2.362 185 L HA -0.004 4.336 4.340 0.001 0.000 0.219 185 L C 1.798 178.375 176.870 -0.488 0.000 1.134 185 L CA 1.350 55.753 54.840 -0.728 0.000 0.807 185 L CB -0.241 41.228 42.059 -0.983 0.000 0.927 185 L HN 0.219 nan 8.230 nan 0.000 0.447 186 S N -0.939 114.499 115.700 -0.437 0.000 2.575 186 S HA 0.188 4.658 4.470 0.001 0.000 0.215 186 S C 1.128 175.515 174.600 -0.354 0.000 0.966 186 S CA -0.017 57.968 58.200 -0.357 0.000 0.911 186 S CB -0.034 62.975 63.200 -0.318 0.000 0.780 186 S HN 0.307 nan 8.310 nan 0.000 0.514 187 R N 1.726 121.990 120.500 -0.392 0.000 2.629 187 R HA 0.188 4.528 4.340 0.001 0.000 0.408 187 R C -0.267 175.894 176.300 -0.232 0.000 1.057 187 R CA -0.057 55.854 56.100 -0.315 0.000 1.119 187 R CB 0.340 30.407 30.300 -0.388 0.000 1.403 187 R HN 0.422 nan 8.270 nan 0.000 0.576 188 R N -0.479 119.886 120.500 -0.226 0.000 2.480 188 R HA 0.438 4.778 4.340 0.001 0.000 0.306 188 R C 0.526 176.815 176.300 -0.018 0.000 0.958 188 R CA -0.788 55.236 56.100 -0.127 0.000 0.861 188 R CB 1.803 31.994 30.300 -0.182 0.000 1.171 188 R HN -0.199 nan 8.270 nan 0.000 0.445 189 R N 1.298 121.795 120.500 -0.005 0.000 2.200 189 R HA -0.152 4.189 4.340 0.001 0.000 0.234 189 R C 0.359 176.669 176.300 0.017 0.000 1.127 189 R CA 2.068 58.175 56.100 0.012 0.000 0.989 189 R CB 0.085 30.387 30.300 0.004 0.000 0.869 189 R HN 0.832 nan 8.270 nan 0.000 0.459 190 D N -1.291 119.120 120.400 0.018 0.000 2.340 190 D HA -0.053 4.587 4.640 0.001 0.000 0.220 190 D C -0.264 175.863 176.300 -0.288 0.000 1.039 190 D CA 0.165 54.107 54.000 -0.097 0.000 0.866 190 D CB -0.012 40.729 40.800 -0.098 0.000 0.913 190 D HN 0.048 nan 8.370 nan 0.000 0.523 191 F N -0.082 119.857 119.950 -0.018 0.000 2.565 191 F HA 0.420 4.948 4.527 0.001 0.000 0.313 191 F C -0.954 174.890 175.800 0.074 0.000 1.091 191 F CA -1.488 56.520 58.000 0.014 0.000 0.915 191 F CB 2.115 41.085 39.000 -0.050 0.000 1.208 191 F HN -0.282 nan 8.300 nan 0.000 0.453 192 F N 2.402 122.493 119.950 0.234 0.000 2.361 192 F HA 0.622 5.149 4.527 0.001 0.000 0.364 192 F C -0.432 175.474 175.800 0.176 0.000 1.117 192 F CA -0.158 57.944 58.000 0.171 0.000 1.071 192 F CB 0.798 39.900 39.000 0.171 0.000 1.188 192 F HN 0.338 nan 8.300 nan 0.000 0.464 193 T N 4.229 118.557 114.554 -0.378 0.000 2.841 193 T HA 0.516 4.866 4.350 0.001 0.000 0.283 193 T C -0.761 173.754 174.700 -0.309 0.000 1.000 193 T CA -0.631 61.340 62.100 -0.215 0.000 0.977 193 T CB 1.761 70.504 68.868 -0.208 0.000 0.979 193 T HN 0.613 nan 8.240 nan 0.000 0.446 194 T N 2.151 116.636 114.554 -0.115 0.000 2.916 194 T HA 0.673 5.024 4.350 0.001 0.000 0.305 194 T C -1.453 173.231 174.700 -0.027 0.000 1.119 194 T CA -0.609 61.441 62.100 -0.084 0.000 1.008 194 T CB 0.712 69.571 68.868 -0.015 0.000 1.129 194 T HN 0.483 nan 8.240 nan 0.000 0.480 195 I N 3.878 124.432 120.570 -0.028 0.000 2.354 195 I HA 0.415 4.585 4.170 0.001 0.000 0.286 195 I C -0.208 175.914 176.117 0.008 0.000 1.007 195 I CA -0.996 60.301 61.300 -0.005 0.000 1.167 195 I CB 1.809 39.801 38.000 -0.013 0.000 1.320 195 I HN 0.281 nan 8.210 nan 0.000 0.458 196 V N 8.754 128.681 119.914 0.022 0.000 2.498 196 V HA 0.215 4.335 4.120 0.001 0.000 0.279 196 V C -1.840 174.266 176.094 0.020 0.000 1.048 196 V CA -1.327 60.988 62.300 0.025 0.000 0.967 196 V CB 1.176 33.019 31.823 0.033 0.000 0.988 196 V HN 0.581 nan 8.190 nan 0.000 0.473 197 P HA 0.215 nan 4.420 nan 0.000 0.225 197 P C -0.612 176.696 177.300 0.015 0.000 1.813 197 P CA 0.003 63.113 63.100 0.015 0.000 1.013 197 P CB 0.289 31.998 31.700 0.015 0.000 1.961 198 V N 1.531 121.453 119.914 0.013 0.000 2.435 198 V HA 0.573 4.693 4.120 0.001 0.000 0.290 198 V C 1.399 177.495 176.094 0.003 0.000 1.030 198 V CA 0.593 62.896 62.300 0.005 0.000 0.881 198 V CB 0.861 32.685 31.823 0.001 0.000 0.983 198 V HN 0.708 nan 8.190 nan 0.000 0.445 199 G N 5.046 113.844 108.800 -0.002 0.000 2.660 199 G HA2 -0.336 3.624 3.960 0.001 0.000 0.321 199 G HA3 -0.336 3.624 3.960 0.001 0.000 0.321 199 G C 0.660 175.565 174.900 0.008 0.000 1.246 199 G CA 0.763 45.863 45.100 -0.000 0.000 1.000 199 G HN 0.668 nan 8.290 nan 0.000 0.550 200 N N 3.368 122.075 118.700 0.012 0.000 2.322 200 N HA 0.403 5.143 4.740 0.001 0.000 0.216 200 N C 0.860 176.380 175.510 0.016 0.000 1.144 200 N CA 1.383 54.441 53.050 0.014 0.000 0.830 200 N CB 0.018 38.514 38.487 0.015 0.000 1.034 200 N HN 1.829 nan 8.380 nan 0.000 0.484 201 G N -0.082 108.728 108.800 0.017 0.000 3.039 201 G HA2 -0.169 3.792 3.960 0.001 0.000 0.686 201 G HA3 -0.169 3.792 3.960 0.001 0.000 0.686 201 G C -0.996 173.918 174.900 0.024 0.000 1.066 201 G CA -0.856 44.256 45.100 0.019 0.000 0.774 201 G HN 0.030 nan 8.290 nan 0.000 0.591 202 V N 3.922 123.853 119.914 0.028 0.000 2.409 202 V HA 0.599 4.719 4.120 0.001 0.000 0.290 202 V C 0.627 176.747 176.094 0.043 0.000 1.017 202 V CA -0.725 61.599 62.300 0.040 0.000 0.841 202 V CB 1.597 33.452 31.823 0.053 0.000 1.003 202 V HN 1.006 nan 8.190 nan 0.000 0.426 203 L N 6.515 127.764 121.223 0.045 0.000 2.290 203 L HA 0.595 4.936 4.340 0.001 0.000 0.284 203 L C -0.985 175.926 176.870 0.069 0.000 1.078 203 L CA -0.120 54.745 54.840 0.042 0.000 0.815 203 L CB 0.687 42.773 42.059 0.045 0.000 1.162 203 L HN 0.570 nan 8.230 nan 0.000 0.435 204 L N 5.939 127.207 121.223 0.075 0.000 2.319 204 L HA 0.572 4.913 4.340 0.001 0.000 0.281 204 L C 0.231 177.190 176.870 0.148 0.000 1.005 204 L CA -0.485 54.431 54.840 0.128 0.000 0.828 204 L CB 1.563 43.706 42.059 0.141 0.000 1.227 204 L HN 0.748 nan 8.230 nan 0.000 0.415 205 G N 1.953 110.870 108.800 0.196 0.000 2.660 205 G HA2 0.354 4.315 3.960 0.001 0.000 0.305 205 G HA3 0.354 4.315 3.960 0.001 0.000 0.305 205 G C -1.664 173.531 174.900 0.492 0.000 1.329 205 G CA -0.301 44.969 45.100 0.284 0.000 1.000 205 G HN 0.419 nan 8.290 nan 0.000 0.514 206 Y N 3.181 123.695 120.300 0.357 0.000 2.350 206 Y HA 0.484 5.035 4.550 0.001 0.000 0.340 206 Y C 0.879 176.832 175.900 0.088 0.000 1.006 206 Y CA -1.098 57.140 58.100 0.230 0.000 1.166 206 Y CB 0.878 39.450 38.460 0.187 0.000 1.168 206 Y HN 0.514 nan 8.280 nan 0.000 0.502 207 R N 6.667 126.821 120.500 -0.576 0.000 2.351 207 R HA 0.260 4.600 4.340 0.001 0.000 0.318 207 R C -0.650 175.157 176.300 -0.822 0.000 1.055 207 R CA -0.008 55.562 56.100 -0.883 0.000 0.968 207 R CB 0.064 29.929 30.300 -0.725 0.000 0.974 207 R HN 0.841 nan 8.270 nan 0.000 0.439 208 L N 0.000 120.927 121.223 -0.494 0.000 2.949 208 L HA 0.000 4.340 4.340 0.001 0.000 0.249 208 L CA 0.000 54.706 54.840 -0.223 0.000 0.813 208 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502