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 3qhz_1_L DATA FIRST_RESID 2 DATA SEQUENCE PVLTQPPSXA SGTPGQRVTI ScSGSNIGSN TVSWYQQVPG TAPKLLIYGN DATA SEQUENCE NERPSGVPDR FSGSKSATSA SLAISGLQSE DEADYYcAAW DDSFWVFGGG DATA SEQUENCE TKLTLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSXNN KYAASSYLSL TPEQWKSHKS YScQVTHEGX DATA SEQUENCE XSTVEKTVAP TECS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.375 177.300 0.125 0.000 1.155 2 P CA 0.000 63.174 63.100 0.123 0.000 0.800 2 P CB 0.000 31.811 31.700 0.186 0.000 0.726 3 V N -1.290 118.675 119.914 0.085 0.000 3.001 3 V HA 0.775 4.895 4.120 0.000 0.000 0.314 3 V C -1.003 175.136 176.094 0.075 0.000 1.099 3 V CA -0.887 61.465 62.300 0.088 0.000 0.989 3 V CB 2.049 33.914 31.823 0.071 0.000 1.040 3 V HN 0.436 nan 8.190 nan 0.000 0.434 4 L N 1.675 122.948 121.223 0.084 0.000 2.317 4 L HA 0.636 4.976 4.340 0.000 0.000 0.281 4 L C -0.028 176.889 176.870 0.077 0.000 1.024 4 L CA -0.293 54.585 54.840 0.063 0.000 0.810 4 L CB 2.059 44.146 42.059 0.046 0.000 1.240 4 L HN 0.782 nan 8.230 nan 0.000 0.427 5 T N 2.676 117.271 114.554 0.067 0.000 2.756 5 T HA 0.437 4.787 4.350 0.000 0.000 0.290 5 T C -0.410 174.344 174.700 0.089 0.000 0.985 5 T CA -0.555 61.590 62.100 0.075 0.000 0.955 5 T CB 1.224 70.129 68.868 0.062 0.000 0.930 5 T HN 0.491 nan 8.240 nan 0.000 0.451 6 Q N 3.003 122.863 119.800 0.101 0.000 2.387 6 Q HA 0.463 4.803 4.340 0.000 0.000 0.273 6 Q C -2.486 173.573 176.000 0.099 0.000 1.089 6 Q CA -2.476 53.401 55.803 0.123 0.000 0.824 6 Q CB 1.933 30.759 28.738 0.148 0.000 1.367 6 Q HN 0.382 nan 8.270 nan 0.000 0.443 7 P HA 0.058 nan 4.420 nan 0.000 0.268 7 P C -2.348 174.993 177.300 0.069 0.000 1.205 7 P CA -1.143 62.002 63.100 0.074 0.000 0.771 7 P CB 0.605 32.346 31.700 0.068 0.000 0.858 8 P HA -0.088 nan 4.420 nan 0.000 0.220 8 P C 0.545 177.877 177.300 0.053 0.000 1.148 8 P CA 1.352 64.483 63.100 0.052 0.000 0.803 8 P CB 0.140 31.868 31.700 0.047 0.000 0.782 12 S N -0.534 115.183 115.700 0.028 0.000 2.570 12 S HA 0.973 5.444 4.470 0.000 0.000 0.270 12 S C -0.259 174.350 174.600 0.014 0.000 1.149 12 S CA -0.060 58.161 58.200 0.035 0.000 0.837 12 S CB 1.352 64.578 63.200 0.044 0.000 1.124 12 S HN 2.621 nan 8.310 nan 0.000 0.465 13 G N 0.363 109.174 108.800 0.018 0.000 2.623 13 G HA2 0.686 4.646 3.960 0.000 0.000 0.290 13 G HA3 0.686 4.646 3.960 0.000 0.000 0.290 13 G C -0.730 174.177 174.900 0.012 0.000 1.437 13 G CA -0.045 45.056 45.100 0.002 0.000 0.798 13 G HN 1.332 nan 8.290 nan 0.000 0.488 14 T N -1.338 113.217 114.554 0.002 0.000 2.948 14 T HA 0.763 5.114 4.350 0.000 0.000 0.285 14 T C -2.900 171.795 174.700 -0.009 0.000 1.019 14 T CA -1.952 60.153 62.100 0.007 0.000 1.013 14 T CB 2.015 70.888 68.868 0.009 0.000 1.117 14 T HN 0.263 nan 8.240 nan 0.000 0.533 15 P HA 0.286 nan 4.420 nan 0.000 0.264 15 P C 1.119 178.400 177.300 -0.032 0.000 1.193 15 P CA 1.244 64.329 63.100 -0.024 0.000 0.763 15 P CB 0.208 31.894 31.700 -0.023 0.000 0.810 16 G N 1.528 110.300 108.800 -0.045 0.000 2.225 16 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 16 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 16 G C 0.257 175.123 174.900 -0.056 0.000 0.988 16 G CA -0.274 44.796 45.100 -0.050 0.000 0.625 16 G HN 0.564 nan 8.290 nan 0.000 0.527 17 Q N 0.095 119.863 119.800 -0.052 0.000 2.443 17 Q HA 0.503 4.844 4.340 0.000 0.000 0.232 17 Q C 0.418 176.370 176.000 -0.080 0.000 1.026 17 Q CA 0.018 55.788 55.803 -0.056 0.000 0.924 17 Q CB 0.527 29.239 28.738 -0.043 0.000 1.256 17 Q HN 0.465 nan 8.270 nan 0.000 0.519 18 R N 0.624 121.076 120.500 -0.080 0.000 2.338 18 R HA 0.449 4.790 4.340 0.000 0.000 0.317 18 R C -0.605 175.637 176.300 -0.097 0.000 0.968 18 R CA -0.486 55.553 56.100 -0.102 0.000 0.849 18 R CB 1.122 31.368 30.300 -0.091 0.000 1.128 18 R HN 0.429 nan 8.270 nan 0.000 0.448 19 V N -1.277 118.563 119.914 -0.124 0.000 3.001 19 V HA 0.723 4.843 4.120 0.000 0.000 0.314 19 V C -0.415 175.593 176.094 -0.143 0.000 1.099 19 V CA -0.690 61.542 62.300 -0.114 0.000 0.989 19 V CB 2.225 33.985 31.823 -0.105 0.000 1.040 19 V HN 0.651 nan 8.190 nan 0.000 0.434 20 T N 2.955 117.438 114.554 -0.119 0.000 2.893 20 T HA 0.680 5.030 4.350 0.000 0.000 0.291 20 T C -1.451 173.180 174.700 -0.114 0.000 1.028 20 T CA -0.503 61.517 62.100 -0.134 0.000 0.995 20 T CB 1.438 70.254 68.868 -0.087 0.000 1.051 20 T HN 0.909 nan 8.240 nan 0.000 0.470 21 I N 4.065 124.545 120.570 -0.150 0.000 2.498 21 I HA 0.604 4.774 4.170 0.000 0.000 0.290 21 I C -0.138 176.020 176.117 0.069 0.000 1.032 21 I CA -0.490 60.779 61.300 -0.051 0.000 1.073 21 I CB 1.773 39.717 38.000 -0.093 0.000 1.251 21 I HN 0.808 nan 8.210 nan 0.000 0.426 22 S N 6.691 122.493 115.700 0.170 0.000 2.690 22 S HA 0.681 5.151 4.470 0.000 0.000 0.291 22 S C -0.517 174.282 174.600 0.332 0.000 1.138 22 S CA -0.620 57.725 58.200 0.243 0.000 1.013 22 S CB 1.770 65.053 63.200 0.138 0.000 1.053 22 S HN 0.816 nan 8.310 nan 0.000 0.539 23 c N 2.066 120.835 118.600 0.282 0.000 2.620 23 c HA 0.732 5.303 4.570 0.000 0.000 0.356 23 c C -0.317 173.829 174.090 0.095 0.000 1.082 23 c CA -0.304 56.118 56.329 0.156 0.000 1.293 23 c CB 0.248 42.762 42.510 0.006 0.000 1.836 23 c HN 0.991 nan 8.230 nan 0.000 0.453 24 S N 3.909 119.652 115.700 0.072 0.000 2.451 24 S HA 0.877 5.347 4.470 0.000 0.000 0.301 24 S C 0.359 174.979 174.600 0.034 0.000 1.116 24 S CA 0.522 58.754 58.200 0.053 0.000 1.093 24 S CB 1.102 64.335 63.200 0.054 0.000 1.017 24 S HN 1.292 nan 8.310 nan 0.000 0.482 25 G N 2.078 110.891 108.800 0.022 0.000 3.214 25 G HA2 0.578 4.539 3.960 0.000 0.000 0.188 25 G HA3 0.578 4.539 3.960 0.000 0.000 0.188 25 G C 0.365 175.267 174.900 0.004 0.000 1.126 25 G CA 0.208 45.312 45.100 0.008 0.000 0.796 25 G HN 1.086 nan 8.290 nan 0.000 0.631 26 S N -1.360 114.332 115.700 -0.012 0.000 3.792 26 S HA 0.140 4.610 4.470 0.000 0.000 0.229 26 S C 1.388 175.971 174.600 -0.029 0.000 1.118 26 S CA 1.517 59.708 58.200 -0.014 0.000 0.877 26 S CB -0.259 62.934 63.200 -0.013 0.000 1.077 26 S HN 1.456 nan 8.310 nan 0.000 0.546 27 N N 2.989 121.588 118.700 -0.167 0.000 3.070 27 N HA -0.344 4.396 4.740 0.000 0.000 0.180 27 N C 0.991 176.434 175.510 -0.112 0.000 0.295 27 N CA 2.196 55.129 53.050 -0.195 0.000 1.944 27 N CB -2.028 36.334 38.487 -0.209 0.000 1.313 27 N HN 0.495 nan 8.380 nan 0.000 0.398 28 I N 0.650 121.175 120.570 -0.075 0.000 2.264 28 I HA -0.144 4.026 4.170 0.000 0.000 0.248 28 I C 2.686 178.788 176.117 -0.024 0.000 1.111 28 I CA 1.820 63.096 61.300 -0.039 0.000 1.382 28 I CB -1.069 36.919 38.000 -0.019 0.000 1.060 28 I HN 0.666 nan 8.210 nan 0.000 0.418 29 G N 0.169 108.952 108.800 -0.028 0.000 2.448 29 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 29 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 29 G C 1.423 176.312 174.900 -0.020 0.000 1.127 29 G CA 1.164 46.253 45.100 -0.018 0.000 0.766 29 G HN 0.549 nan 8.290 nan 0.000 0.552 30 S N -1.702 113.979 115.700 -0.032 0.000 2.847 30 S HA 0.316 4.787 4.470 0.000 0.000 0.254 30 S C 0.156 174.743 174.600 -0.022 0.000 1.039 30 S CA -0.675 57.510 58.200 -0.026 0.000 1.113 30 S CB 0.555 63.736 63.200 -0.032 0.000 1.092 30 S HN 0.165 nan 8.310 nan 0.000 0.620 31 N N 1.892 120.575 118.700 -0.028 0.000 2.455 31 N HA 0.372 5.112 4.740 0.000 0.000 0.278 31 N C -1.168 174.338 175.510 -0.007 0.000 1.291 31 N CA -0.256 52.782 53.050 -0.021 0.000 0.780 31 N CB 2.060 40.526 38.487 -0.036 0.000 1.520 31 N HN 0.355 nan 8.380 nan 0.000 0.486 32 T N -1.445 113.117 114.554 0.014 0.000 2.870 32 T HA 0.329 4.679 4.350 0.000 0.000 0.300 32 T C 0.415 175.156 174.700 0.068 0.000 0.989 32 T CA -0.499 61.633 62.100 0.053 0.000 1.139 32 T CB 0.234 69.158 68.868 0.093 0.000 0.920 32 T HN 0.108 nan 8.240 nan 0.000 0.537 33 V N 3.940 123.892 119.914 0.064 0.000 2.567 33 V HA 0.578 4.698 4.120 0.000 0.000 0.289 33 V C 0.625 176.762 176.094 0.072 0.000 1.049 33 V CA -0.633 61.685 62.300 0.029 0.000 0.969 33 V CB 1.323 33.136 31.823 -0.018 0.000 0.995 33 V HN 1.237 nan 8.190 nan 0.000 0.471 34 S N 2.646 118.361 115.700 0.026 0.000 2.599 34 S HA 0.812 5.282 4.470 0.000 0.000 0.294 34 S C -1.538 172.941 174.600 -0.202 0.000 1.094 34 S CA -0.846 57.370 58.200 0.027 0.000 0.931 34 S CB 1.666 64.934 63.200 0.114 0.000 1.093 34 S HN 0.546 nan 8.310 nan 0.000 0.488 35 W N -0.118 121.044 121.300 -0.230 0.000 2.864 35 W HA 0.696 5.356 4.660 -0.000 0.000 0.343 35 W C -1.564 174.631 176.519 -0.540 0.000 1.109 35 W CA -0.637 56.627 57.345 -0.135 0.000 1.192 35 W CB 1.355 30.833 29.460 0.031 0.000 1.426 35 W HN 0.676 nan 8.180 nan 0.000 0.529 36 Y N 0.888 121.482 120.300 0.490 0.000 2.457 36 Y HA 0.345 4.896 4.550 0.000 0.000 0.343 36 Y C -0.166 175.893 175.900 0.265 0.000 0.994 36 Y CA -1.327 56.962 58.100 0.314 0.000 1.031 36 Y CB 2.173 40.801 38.460 0.280 0.000 1.246 36 Y HN 0.289 nan 8.280 nan 0.000 0.449 37 Q N 3.068 122.972 119.800 0.173 0.000 2.282 37 Q HA 0.445 4.785 4.340 0.000 0.000 0.260 37 Q C -1.413 174.558 176.000 -0.049 0.000 0.964 37 Q CA -0.762 54.965 55.803 -0.126 0.000 0.880 37 Q CB 1.819 30.431 28.738 -0.209 0.000 1.286 37 Q HN 0.812 nan 8.270 nan 0.000 0.445 38 Q N 3.055 122.791 119.800 -0.105 0.000 2.263 38 Q HA 0.346 4.686 4.340 0.000 0.000 0.266 38 Q C -1.761 174.206 176.000 -0.055 0.000 1.002 38 Q CA -0.574 55.217 55.803 -0.020 0.000 0.790 38 Q CB 2.128 30.921 28.738 0.093 0.000 1.272 38 Q HN 0.533 nan 8.270 nan 0.000 0.435 39 V N 5.992 125.876 119.914 -0.050 0.000 2.455 39 V HA 0.246 4.366 4.120 0.000 0.000 0.273 39 V C -2.095 173.988 176.094 -0.019 0.000 1.045 39 V CA -1.366 60.909 62.300 -0.042 0.000 0.976 39 V CB 0.796 32.588 31.823 -0.052 0.000 0.993 39 V HN 0.749 nan 8.190 nan 0.000 0.475 40 P HA 0.149 nan 4.420 nan 0.000 0.261 40 P C 0.950 178.249 177.300 -0.003 0.000 1.173 40 P CA 1.470 64.580 63.100 0.016 0.000 0.760 40 P CB 0.417 32.141 31.700 0.039 0.000 0.783 41 G N 1.356 110.153 108.800 -0.005 0.000 2.195 41 G HA2 -0.164 3.797 3.960 0.000 0.000 0.224 41 G HA3 -0.164 3.797 3.960 0.000 0.000 0.224 41 G C 0.179 175.065 174.900 -0.024 0.000 0.990 41 G CA 0.231 45.323 45.100 -0.013 0.000 0.639 41 G HN 0.887 nan 8.290 nan 0.000 0.514 42 T N -2.162 112.375 114.554 -0.028 0.000 2.883 42 T HA 0.873 5.223 4.350 0.000 0.000 0.296 42 T C 0.192 174.866 174.700 -0.042 0.000 1.117 42 T CA 0.506 62.586 62.100 -0.034 0.000 1.006 42 T CB 1.872 70.721 68.868 -0.032 0.000 1.191 42 T HN 1.823 nan 8.240 nan 0.000 0.508 43 A N 2.170 124.962 122.820 -0.046 0.000 2.445 43 A HA 0.619 4.939 4.320 0.000 0.000 0.242 43 A C -2.222 175.335 177.584 -0.044 0.000 1.075 43 A CA -1.078 50.923 52.037 -0.060 0.000 0.777 43 A CB -1.041 17.925 19.000 -0.056 0.000 1.013 43 A HN 0.750 nan 8.150 nan 0.000 0.493 44 P HA 0.251 nan 4.420 nan 0.000 0.270 44 P C -0.743 176.591 177.300 0.057 0.000 1.223 44 P CA -0.024 63.079 63.100 0.005 0.000 0.785 44 P CB 0.382 32.050 31.700 -0.053 0.000 0.923 45 K N 1.162 121.635 120.400 0.121 0.000 2.422 45 K HA 0.527 4.847 4.320 0.000 0.000 0.251 45 K C -0.995 175.722 176.600 0.194 0.000 0.933 45 K CA -1.229 55.130 56.287 0.120 0.000 0.798 45 K CB 1.229 33.749 32.500 0.033 0.000 1.238 45 K HN 0.153 nan 8.250 nan 0.000 0.428 46 L N 3.321 124.650 121.223 0.177 0.000 2.499 46 L HA 0.037 4.378 4.340 0.000 0.000 0.273 46 L C 0.173 177.010 176.870 -0.054 0.000 1.195 46 L CA 0.180 55.023 54.840 0.004 0.000 0.882 46 L CB 0.667 42.750 42.059 0.039 0.000 1.133 46 L HN 0.955 nan 8.230 nan 0.000 0.483 47 L N 5.516 126.667 121.223 -0.121 0.000 2.600 47 L HA 0.484 4.825 4.340 0.000 0.000 0.213 47 L C -0.217 176.642 176.870 -0.019 0.000 1.045 47 L CA 0.545 55.325 54.840 -0.099 0.000 0.863 47 L CB 0.451 42.454 42.059 -0.093 0.000 1.189 47 L HN 0.473 nan 8.230 nan 0.000 0.484 48 I N -0.228 120.375 120.570 0.055 0.000 2.722 48 I HA 0.309 4.479 4.170 0.000 0.000 0.295 48 I C -1.243 174.984 176.117 0.183 0.000 1.161 48 I CA -0.608 60.764 61.300 0.120 0.000 1.032 48 I CB 1.852 39.961 38.000 0.181 0.000 1.244 48 I HN 0.134 nan 8.210 nan 0.000 0.421 49 Y N 0.940 121.278 120.300 0.063 0.000 2.638 49 Y HA 0.744 5.294 4.550 0.000 0.000 0.339 49 Y C 0.685 176.634 175.900 0.083 0.000 1.084 49 Y CA -1.098 57.041 58.100 0.065 0.000 1.068 49 Y CB 1.213 39.700 38.460 0.045 0.000 1.294 49 Y HN 0.773 nan 8.280 nan 0.000 0.480 50 G N 2.879 111.783 108.800 0.173 0.000 2.305 50 G HA2 -0.351 3.609 3.960 0.000 0.000 0.287 50 G HA3 -0.351 3.609 3.960 0.000 0.000 0.287 50 G C 0.349 175.245 174.900 -0.007 0.000 1.036 50 G CA 0.747 45.883 45.100 0.060 0.000 0.887 50 G HN 1.161 nan 8.290 nan 0.000 0.505 51 N N -1.063 117.671 118.700 0.058 0.000 1.861 51 N HA -0.299 4.442 4.740 0.000 0.000 0.216 51 N C 1.066 176.615 175.510 0.066 0.000 0.784 51 N CA 2.627 55.728 53.050 0.084 0.000 4.053 51 N CB -1.285 37.236 38.487 0.056 0.000 0.716 51 N HN 1.252 nan 8.380 nan 0.000 0.274 52 N N 0.968 119.648 118.700 -0.033 0.000 2.232 52 N HA 0.140 4.880 4.740 0.000 0.000 0.240 52 N C -0.875 174.554 175.510 -0.135 0.000 1.307 52 N CA -0.006 53.013 53.050 -0.052 0.000 0.859 52 N CB 0.224 38.692 38.487 -0.031 0.000 1.260 52 N HN 0.382 nan 8.380 nan 0.000 0.501 53 E N 0.588 120.609 120.200 -0.297 0.000 2.214 53 E HA 0.356 4.706 4.350 0.000 0.000 0.274 53 E C -0.857 175.530 176.600 -0.356 0.000 0.977 53 E CA -0.763 55.365 56.400 -0.455 0.000 0.827 53 E CB 2.200 31.326 29.700 -0.957 0.000 1.130 53 E HN 0.077 nan 8.360 nan 0.000 0.394 54 R N 2.760 123.176 120.500 -0.140 0.000 2.295 54 R HA 0.295 4.636 4.340 0.000 0.000 0.324 54 R C -2.409 173.988 176.300 0.163 0.000 0.968 54 R CA -1.899 54.215 56.100 0.023 0.000 0.837 54 R CB 0.715 31.039 30.300 0.041 0.000 1.133 54 R HN 0.267 nan 8.270 nan 0.000 0.450 55 P HA 0.016 nan 4.420 nan 0.000 0.268 55 P C -0.759 176.616 177.300 0.125 0.000 1.208 55 P CA -0.093 63.153 63.100 0.243 0.000 0.777 55 P CB 0.659 32.445 31.700 0.145 0.000 0.875 56 S N 0.981 116.737 115.700 0.094 0.000 2.563 56 S HA 0.303 4.773 4.470 0.000 0.000 0.294 56 S C 1.563 176.189 174.600 0.044 0.000 1.279 56 S CA 1.030 59.266 58.200 0.060 0.000 1.069 56 S CB -0.510 62.715 63.200 0.042 0.000 0.828 56 S HN 0.930 nan 8.310 nan 0.000 0.497 57 G N 1.798 110.623 108.800 0.043 0.000 2.258 57 G HA2 -0.256 3.704 3.960 0.000 0.000 0.233 57 G HA3 -0.256 3.704 3.960 0.000 0.000 0.233 57 G C 0.155 175.080 174.900 0.042 0.000 1.006 57 G CA -0.122 45.000 45.100 0.035 0.000 0.620 57 G HN 0.748 nan 8.290 nan 0.000 0.511 58 V N 3.773 123.713 119.914 0.043 0.000 2.521 58 V HA 0.369 4.489 4.120 0.000 0.000 0.286 58 V C -1.243 174.924 176.094 0.122 0.000 1.034 58 V CA -0.788 61.539 62.300 0.044 0.000 1.045 58 V CB 1.098 32.921 31.823 -0.000 0.000 0.974 58 V HN 0.204 nan 8.190 nan 0.000 0.480 59 P HA 0.087 nan 4.420 nan 0.000 0.268 59 P C 0.193 177.619 177.300 0.211 0.000 1.208 59 P CA -0.140 63.087 63.100 0.212 0.000 0.777 59 P CB 0.498 32.356 31.700 0.264 0.000 0.875 60 D N 1.547 122.005 120.400 0.098 0.000 2.309 60 D HA -0.137 4.504 4.640 0.000 0.000 0.212 60 D C 1.683 177.986 176.300 0.005 0.000 0.968 60 D CA 0.886 54.917 54.000 0.053 0.000 0.882 60 D CB -0.292 40.519 40.800 0.019 0.000 0.918 60 D HN 0.533 nan 8.370 nan 0.000 0.503 61 R N -0.032 120.434 120.500 -0.057 0.000 2.280 61 R HA -0.016 4.324 4.340 0.000 0.000 0.207 61 R C 0.066 176.159 176.300 -0.345 0.000 1.043 61 R CA 0.268 56.233 56.100 -0.226 0.000 1.006 61 R CB -0.432 29.670 30.300 -0.330 0.000 0.885 61 R HN -0.004 nan 8.270 nan 0.000 0.467 62 F N 1.943 121.857 119.950 -0.059 0.000 2.404 62 F HA 0.323 4.850 4.527 0.000 0.000 0.345 62 F C 0.445 176.186 175.800 -0.099 0.000 1.110 62 F CA -0.319 57.627 58.000 -0.090 0.000 1.130 62 F CB 1.706 40.673 39.000 -0.056 0.000 1.129 62 F HN 0.086 nan 8.300 nan 0.000 0.500 63 S N 1.319 117.029 115.700 0.016 0.000 2.579 63 S HA 0.941 5.411 4.470 0.000 0.000 0.272 63 S C -0.751 173.789 174.600 -0.100 0.000 1.141 63 S CA -0.829 57.351 58.200 -0.033 0.000 0.843 63 S CB 1.781 64.951 63.200 -0.050 0.000 1.122 63 S HN 0.930 nan 8.310 nan 0.000 0.468 64 G N 0.184 108.945 108.800 -0.065 0.000 2.563 64 G HA2 0.749 4.709 3.960 0.000 0.000 0.302 64 G HA3 0.749 4.709 3.960 0.000 0.000 0.302 64 G C -0.832 174.079 174.900 0.018 0.000 1.301 64 G CA -0.446 44.627 45.100 -0.046 0.000 0.965 64 G HN 1.591 nan 8.290 nan 0.000 0.480 65 S N -0.269 115.470 115.700 0.065 0.000 2.618 65 S HA 0.844 5.314 4.470 0.000 0.000 0.277 65 S C -1.069 173.603 174.600 0.119 0.000 1.138 65 S CA -0.927 57.314 58.200 0.067 0.000 0.844 65 S CB 2.633 65.850 63.200 0.030 0.000 1.127 65 S HN 0.881 nan 8.310 nan 0.000 0.474 66 K N 0.170 120.622 120.400 0.086 0.000 2.543 66 K HA 0.620 4.940 4.320 0.000 0.000 0.255 66 K C -1.886 174.747 176.600 0.054 0.000 0.934 66 K CA -0.324 56.016 56.287 0.088 0.000 0.810 66 K CB 2.109 34.662 32.500 0.088 0.000 1.315 66 K HN 0.766 nan 8.250 nan 0.000 0.433 67 S N 2.556 118.286 115.700 0.050 0.000 2.619 67 S HA 0.704 5.174 4.470 0.000 0.000 0.280 67 S C -0.175 174.443 174.600 0.030 0.000 1.150 67 S CA 0.544 58.764 58.200 0.034 0.000 0.978 67 S CB 1.256 64.473 63.200 0.029 0.000 1.041 67 S HN 1.253 nan 8.310 nan 0.000 0.485 68 A N 3.378 126.210 122.820 0.021 0.000 5.218 68 A HA -0.247 4.074 4.320 0.000 0.000 0.318 68 A C 1.213 178.807 177.584 0.016 0.000 1.887 68 A CA 2.115 54.161 52.037 0.016 0.000 0.712 68 A CB -2.546 16.463 19.000 0.016 0.000 1.343 68 A HN 2.011 nan 8.150 nan 0.000 0.377 69 T N -2.466 112.099 114.554 0.018 0.000 3.176 69 T HA 0.617 4.967 4.350 0.000 0.000 0.263 69 T C 0.185 174.902 174.700 0.028 0.000 1.021 69 T CA 1.140 63.250 62.100 0.016 0.000 0.905 69 T CB 0.031 68.905 68.868 0.009 0.000 1.057 69 T HN 1.697 nan 8.240 nan 0.000 0.558 70 S N 0.301 116.027 115.700 0.043 0.000 2.542 70 S HA 0.828 5.298 4.470 0.000 0.000 0.293 70 S C -0.922 173.737 174.600 0.098 0.000 1.089 70 S CA -0.492 57.749 58.200 0.067 0.000 0.961 70 S CB 1.460 64.701 63.200 0.068 0.000 1.062 70 S HN 0.735 nan 8.310 nan 0.000 0.483 71 A N 2.269 125.180 122.820 0.152 0.000 2.423 71 A HA 0.909 5.229 4.320 0.000 0.000 0.304 71 A C -0.785 177.030 177.584 0.385 0.000 1.104 71 A CA -0.610 51.577 52.037 0.249 0.000 0.757 71 A CB 1.817 20.974 19.000 0.261 0.000 1.313 71 A HN 0.705 nan 8.150 nan 0.000 0.423 72 S N -0.160 115.757 115.700 0.361 0.000 2.548 72 S HA 0.535 5.006 4.470 0.000 0.000 0.276 72 S C -1.376 173.147 174.600 -0.128 0.000 1.129 72 S CA -0.398 57.913 58.200 0.185 0.000 0.931 72 S CB 1.427 64.663 63.200 0.059 0.000 1.068 72 S HN 0.895 nan 8.310 nan 0.000 0.480 73 L N 3.522 124.357 121.223 -0.647 0.000 2.282 73 L HA 0.856 5.196 4.340 0.000 0.000 0.288 73 L C -0.270 176.315 176.870 -0.475 0.000 1.033 73 L CA -0.078 54.212 54.840 -0.916 0.000 0.807 73 L CB 0.811 41.854 42.059 -1.693 0.000 1.209 73 L HN 0.740 nan 8.230 nan 0.000 0.423 74 A N 6.523 129.149 122.820 -0.323 0.000 2.318 74 A HA 0.769 5.089 4.320 0.000 0.000 0.324 74 A C -0.783 176.646 177.584 -0.258 0.000 1.170 74 A CA -0.502 51.392 52.037 -0.239 0.000 0.810 74 A CB 0.565 19.466 19.000 -0.165 0.000 1.198 74 A HN 0.692 nan 8.150 nan 0.000 0.484 75 I N 2.739 123.132 120.570 -0.296 0.000 2.382 75 I HA 0.249 4.420 4.170 0.000 0.000 0.285 75 I C 0.387 176.318 176.117 -0.311 0.000 1.007 75 I CA -0.343 60.708 61.300 -0.415 0.000 1.142 75 I CB 2.045 39.766 38.000 -0.464 0.000 1.289 75 I HN 0.641 nan 8.210 nan 0.000 0.453 76 S N 4.103 119.623 115.700 -0.300 0.000 2.921 76 S HA 0.681 5.152 4.470 0.000 0.000 0.244 76 S C 0.330 174.820 174.600 -0.184 0.000 1.291 76 S CA -0.405 57.677 58.200 -0.197 0.000 1.010 76 S CB 0.610 63.719 63.200 -0.152 0.000 1.255 76 S HN 1.136 nan 8.310 nan 0.000 0.492 77 G N 2.795 111.494 108.800 -0.168 0.000 2.740 77 G HA2 -0.103 3.858 3.960 0.000 0.000 0.267 77 G HA3 -0.103 3.858 3.960 0.000 0.000 0.267 77 G C -0.518 174.294 174.900 -0.147 0.000 0.971 77 G CA -1.074 43.946 45.100 -0.133 0.000 1.288 77 G HN 0.710 nan 8.290 nan 0.000 0.615 78 L N 0.945 122.093 121.223 -0.125 0.000 2.525 78 L HA 0.240 4.580 4.340 0.000 0.000 0.278 78 L C 1.065 177.892 176.870 -0.071 0.000 1.218 78 L CA 0.513 55.290 54.840 -0.106 0.000 0.878 78 L CB 0.583 42.601 42.059 -0.068 0.000 1.127 78 L HN 0.560 nan 8.230 nan 0.000 0.492 79 Q N 0.994 120.763 119.800 -0.052 0.000 2.399 79 Q HA 0.186 4.526 4.340 0.000 0.000 0.276 79 Q C 0.634 176.629 176.000 -0.009 0.000 1.098 79 Q CA -0.587 55.199 55.803 -0.029 0.000 0.827 79 Q CB 2.040 30.766 28.738 -0.019 0.000 1.386 79 Q HN 0.658 nan 8.270 nan 0.000 0.443 80 S N 1.103 116.784 115.700 -0.032 0.000 2.387 80 S HA -0.188 4.282 4.470 0.000 0.000 0.230 80 S C 1.399 175.991 174.600 -0.013 0.000 1.035 80 S CA 2.137 60.301 58.200 -0.059 0.000 1.014 80 S CB -0.025 63.107 63.200 -0.113 0.000 0.836 80 S HN 0.706 nan 8.310 nan 0.000 0.466 81 E N 0.133 120.341 120.200 0.014 0.000 2.478 81 E HA -0.103 4.248 4.350 0.000 0.000 0.198 81 E C 0.495 177.163 176.600 0.115 0.000 1.046 81 E CA 0.828 57.255 56.400 0.045 0.000 0.870 81 E CB -0.398 29.331 29.700 0.048 0.000 0.818 81 E HN 0.533 nan 8.360 nan 0.000 0.527 82 D N 1.567 122.058 120.400 0.150 0.000 2.355 82 D HA 0.003 4.644 4.640 0.000 0.000 0.218 82 D C -0.018 176.459 176.300 0.296 0.000 1.004 82 D CA 0.234 54.402 54.000 0.281 0.000 0.880 82 D CB -0.002 40.930 40.800 0.220 0.000 0.911 82 D HN 0.312 nan 8.370 nan 0.000 0.528 83 E N 0.823 121.134 120.200 0.185 0.000 2.383 83 E HA 0.322 4.672 4.350 0.000 0.000 0.257 83 E C -0.175 176.508 176.600 0.139 0.000 1.079 83 E CA 0.100 56.614 56.400 0.189 0.000 0.934 83 E CB 0.651 30.455 29.700 0.174 0.000 0.978 83 E HN 0.112 nan 8.360 nan 0.000 0.462 84 A N 4.087 126.997 122.820 0.150 0.000 2.483 84 A HA 0.312 4.632 4.320 0.000 0.000 0.294 84 A C -1.641 175.906 177.584 -0.063 0.000 1.077 84 A CA -0.986 51.025 52.037 -0.044 0.000 0.633 84 A CB 1.155 19.993 19.000 -0.270 0.000 1.318 84 A HN 0.446 nan 8.150 nan 0.000 0.455 85 D N 0.179 120.482 120.400 -0.162 0.000 2.175 85 D HA 0.608 5.248 4.640 0.000 0.000 0.248 85 D C -1.403 174.704 176.300 -0.321 0.000 1.047 85 D CA 0.807 54.727 54.000 -0.133 0.000 0.883 85 D CB 0.801 41.563 40.800 -0.063 0.000 1.180 85 D HN 0.345 nan 8.370 nan 0.000 0.438 86 Y N 0.918 121.194 120.300 -0.039 0.000 2.376 86 Y HA 0.384 4.934 4.550 0.000 0.000 0.340 86 Y C -0.583 175.352 175.900 0.058 0.000 0.965 86 Y CA -0.872 57.313 58.100 0.142 0.000 1.078 86 Y CB 1.272 39.857 38.460 0.210 0.000 1.193 86 Y HN 0.254 nan 8.280 nan 0.000 0.452 87 Y N 1.240 121.857 120.300 0.528 0.000 2.468 87 Y HA 0.539 5.089 4.550 0.000 0.000 0.342 87 Y C -0.005 176.098 175.900 0.337 0.000 1.021 87 Y CA -0.918 57.441 58.100 0.431 0.000 1.079 87 Y CB 1.643 40.344 38.460 0.401 0.000 1.226 87 Y HN 0.672 nan 8.280 nan 0.000 0.460 88 c N 2.414 121.101 118.600 0.144 0.000 2.358 88 c HA 0.967 5.537 4.570 0.000 0.000 0.354 88 c C -0.321 173.730 174.090 -0.063 0.000 1.183 88 c CA -0.146 55.924 56.329 -0.432 0.000 2.150 88 c CB -0.306 41.791 42.510 -0.689 0.000 2.361 88 c HN 0.918 nan 8.230 nan 0.000 0.535 89 A N 2.559 125.283 122.820 -0.160 0.000 2.589 89 A HA 0.938 5.259 4.320 0.000 0.000 0.296 89 A C -1.089 176.533 177.584 0.065 0.000 1.062 89 A CA 0.179 52.146 52.037 -0.117 0.000 0.686 89 A CB 1.104 19.866 19.000 -0.396 0.000 1.282 89 A HN 2.298 nan 8.150 nan 0.000 0.404 90 A N 0.919 123.815 122.820 0.128 0.000 2.594 90 A HA 0.638 4.958 4.320 0.000 0.000 0.296 90 A C -1.109 176.296 177.584 -0.299 0.000 1.061 90 A CA -0.337 51.698 52.037 -0.005 0.000 0.689 90 A CB 0.643 19.593 19.000 -0.083 0.000 1.280 90 A HN 1.735 nan 8.150 nan 0.000 0.406 91 W N 2.260 122.996 121.300 -0.941 0.000 2.170 91 W HA 0.444 5.104 4.660 -0.001 0.000 0.336 91 W C -1.368 174.745 176.519 -0.677 0.000 1.283 91 W CA 0.727 57.408 57.345 -1.107 0.000 1.224 91 W CB 1.014 29.801 29.460 -1.122 0.000 1.132 91 W HN 0.727 nan 8.180 nan 0.000 0.571 92 D N 3.586 123.038 120.400 -1.579 0.000 2.593 92 D HA 0.090 4.730 4.640 0.000 0.000 0.251 92 D C 0.124 175.547 176.300 -1.462 0.000 1.140 92 D CA -0.240 52.959 54.000 -1.335 0.000 0.855 92 D CB 1.344 41.195 40.800 -1.581 0.000 1.267 92 D HN 0.364 nan 8.370 nan 0.000 0.532 93 D N 1.386 121.347 120.400 -0.731 0.000 2.349 93 D HA -0.087 4.554 4.640 0.000 0.000 0.224 93 D C 1.691 177.836 176.300 -0.258 0.000 1.029 93 D CA 0.337 54.109 54.000 -0.380 0.000 0.879 93 D CB 0.500 41.244 40.800 -0.093 0.000 0.906 93 D HN 0.414 nan 8.370 nan 0.000 0.528 94 S N 0.790 116.321 115.700 -0.282 0.000 2.481 94 S HA -0.020 4.450 4.470 0.000 0.000 0.231 94 S C 0.686 175.329 174.600 0.071 0.000 0.996 94 S CA -0.073 58.091 58.200 -0.060 0.000 0.942 94 S CB -0.665 62.538 63.200 0.006 0.000 0.768 94 S HN 0.371 nan 8.310 nan 0.000 0.520 95 F N -5.235 113.988 119.950 -1.211 0.000 2.183 95 F HA 0.079 4.606 4.527 0.001 0.000 0.318 95 F C -0.951 174.362 175.800 -0.812 0.000 1.037 95 F CA -2.152 55.426 58.000 -0.703 0.000 0.912 95 F CB -1.502 37.326 39.000 -0.286 0.000 4.134 95 F HN 0.058 nan 8.300 nan 0.000 0.138 96 W N 2.211 123.470 121.300 -0.068 0.000 2.313 96 W HA 0.658 5.319 4.660 0.002 0.000 0.328 96 W C -0.300 176.253 176.519 0.057 0.000 1.197 96 W CA -0.600 56.745 57.345 0.000 0.000 1.235 96 W CB 1.595 31.135 29.460 0.134 0.000 1.158 96 W HN 0.611 nan 8.180 nan 0.000 0.578 97 V N 4.990 125.052 119.914 0.246 0.000 2.638 97 V HA 0.547 4.667 4.120 0.000 0.000 0.306 97 V C -1.374 174.758 176.094 0.064 0.000 1.052 97 V CA -1.106 61.323 62.300 0.215 0.000 0.885 97 V CB 0.938 32.866 31.823 0.176 0.000 0.999 97 V HN 0.357 nan 8.190 nan 0.000 0.424 98 F N 4.260 124.305 119.950 0.157 0.000 2.422 98 F HA 0.763 5.291 4.527 0.001 0.000 0.333 98 F C 1.197 177.078 175.800 0.135 0.000 1.095 98 F CA 0.362 58.432 58.000 0.117 0.000 1.038 98 F CB 1.857 40.867 39.000 0.017 0.000 1.156 98 F HN 0.696 nan 8.300 nan 0.000 0.483 99 G N 0.670 109.666 108.800 0.327 0.000 2.684 99 G HA2 0.334 4.294 3.960 0.000 0.000 0.255 99 G HA3 0.334 4.294 3.960 0.000 0.000 0.255 99 G C 1.013 176.126 174.900 0.354 0.000 1.219 99 G CA -0.209 45.047 45.100 0.260 0.000 0.901 99 G HN 0.922 nan 8.290 nan 0.000 0.548 100 G N -1.458 107.483 108.800 0.236 0.000 2.744 100 G HA2 0.479 4.439 3.960 0.000 0.000 0.211 100 G HA3 0.479 4.439 3.960 0.000 0.000 0.211 100 G C 0.971 175.973 174.900 0.169 0.000 1.143 100 G CA 0.929 46.161 45.100 0.220 0.000 0.788 100 G HN 1.980 nan 8.290 nan 0.000 0.534 101 G N -1.617 107.185 108.800 0.002 0.000 2.719 101 G HA2 0.137 4.097 3.960 0.000 0.000 0.686 101 G HA3 0.137 4.097 3.960 0.000 0.000 0.686 101 G C -0.568 174.234 174.900 -0.163 0.000 1.201 101 G CA -0.377 44.420 45.100 -0.506 0.000 0.768 101 G HN 0.621 nan 8.290 nan 0.000 0.629 102 T N 1.906 116.397 114.554 -0.106 0.000 2.840 102 T HA 0.511 4.861 4.350 0.000 0.000 0.287 102 T C 0.217 174.969 174.700 0.086 0.000 0.991 102 T CA -0.624 61.507 62.100 0.051 0.000 0.964 102 T CB 1.670 70.623 68.868 0.142 0.000 0.954 102 T HN 0.709 nan 8.240 nan 0.000 0.438 103 K N 3.578 124.023 120.400 0.076 0.000 2.285 103 K HA 0.411 4.732 4.320 0.000 0.000 0.286 103 K C -0.747 175.942 176.600 0.148 0.000 1.072 103 K CA -0.715 55.637 56.287 0.108 0.000 0.913 103 K CB 0.345 32.895 32.500 0.084 0.000 1.067 103 K HN 0.358 nan 8.250 nan 0.000 0.479 104 L N 4.755 126.111 121.223 0.221 0.000 2.264 104 L HA 0.328 4.668 4.340 0.000 0.000 0.289 104 L C -0.298 176.684 176.870 0.187 0.000 1.044 104 L CA 0.376 55.337 54.840 0.202 0.000 0.807 104 L CB 1.473 43.695 42.059 0.271 0.000 1.192 104 L HN 0.690 nan 8.230 nan 0.000 0.425 105 T N 4.435 119.077 114.554 0.146 0.000 2.923 105 T HA 0.751 5.101 4.350 0.000 0.000 0.282 105 T C -0.625 174.161 174.700 0.142 0.000 1.137 105 T CA -0.548 61.651 62.100 0.164 0.000 0.958 105 T CB 0.728 69.679 68.868 0.138 0.000 1.961 105 T HN 0.501 nan 8.240 nan 0.000 0.586 106 L N -1.681 119.614 121.223 0.120 0.000 2.940 106 L HA 0.522 4.862 4.340 0.000 0.000 0.270 106 L C 0.559 177.486 176.870 0.095 0.000 1.030 106 L CA -0.659 54.257 54.840 0.125 0.000 0.928 106 L CB 1.513 43.621 42.059 0.082 0.000 1.506 106 L HN 0.870 nan 8.230 nan 0.000 0.405 107 G N 0.559 109.419 108.800 0.099 0.000 2.160 107 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 107 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 107 G C -0.000 174.936 174.900 0.060 0.000 1.008 107 G CA 0.254 45.395 45.100 0.067 0.000 0.724 107 G HN 0.537 nan 8.290 nan 0.000 0.514 108 Q N 0.002 119.854 119.800 0.087 0.000 2.260 108 Q HA 0.470 4.811 4.340 0.000 0.000 0.238 108 Q C -2.094 173.949 176.000 0.071 0.000 0.948 108 Q CA -1.693 54.126 55.803 0.026 0.000 0.895 108 Q CB 0.588 29.257 28.738 -0.114 0.000 1.218 108 Q HN 0.203 nan 8.270 nan 0.000 0.470 109 P HA -0.002 nan 4.420 nan 0.000 0.265 109 P C -0.919 176.465 177.300 0.141 0.000 1.193 109 P CA 0.200 63.341 63.100 0.068 0.000 0.765 109 P CB 0.471 32.192 31.700 0.035 0.000 0.823 110 K N 1.410 121.914 120.400 0.174 0.000 2.355 110 K HA 0.486 4.806 4.320 0.000 0.000 0.270 110 K C -0.083 176.657 176.600 0.233 0.000 1.003 110 K CA -0.239 56.207 56.287 0.265 0.000 0.957 110 K CB 0.594 33.228 32.500 0.225 0.000 0.939 110 K HN 0.488 nan 8.250 nan 0.000 0.482 111 A N 1.718 124.718 122.820 0.300 0.000 2.311 111 A HA 0.575 4.895 4.320 0.000 0.000 0.306 111 A C -0.551 177.113 177.584 0.133 0.000 1.189 111 A CA -0.726 51.426 52.037 0.191 0.000 0.791 111 A CB 1.174 20.280 19.000 0.177 0.000 1.172 111 A HN 0.732 nan 8.150 nan 0.000 0.481 112 A N 4.312 127.181 122.820 0.082 0.000 2.371 112 A HA 0.725 5.045 4.320 0.000 0.000 0.257 112 A C -2.311 175.252 177.584 -0.036 0.000 1.089 112 A CA -1.409 50.632 52.037 0.007 0.000 0.794 112 A CB -0.219 18.811 19.000 0.051 0.000 1.029 112 A HN 0.613 nan 8.150 nan 0.000 0.488 113 P HA 0.179 nan 4.420 nan 0.000 0.275 113 P C -0.499 176.798 177.300 -0.004 0.000 1.227 113 P CA -0.062 63.027 63.100 -0.018 0.000 0.781 113 P CB 0.880 32.477 31.700 -0.170 0.000 0.906 114 S N 1.172 116.894 115.700 0.036 0.000 2.513 114 S HA 0.348 4.818 4.470 0.000 0.000 0.276 114 S C 0.082 174.678 174.600 -0.007 0.000 1.254 114 S CA -0.505 57.700 58.200 0.009 0.000 1.053 114 S CB 0.461 63.673 63.200 0.020 0.000 0.958 114 S HN 0.209 nan 8.310 nan 0.000 0.491 115 V N 3.722 123.607 119.914 -0.048 0.000 2.487 115 V HA 0.502 4.622 4.120 0.000 0.000 0.298 115 V C -0.061 175.968 176.094 -0.108 0.000 1.028 115 V CA -0.581 61.670 62.300 -0.081 0.000 0.860 115 V CB 1.964 33.716 31.823 -0.118 0.000 0.991 115 V HN 0.875 nan 8.190 nan 0.000 0.427 116 T N 6.004 120.483 114.554 -0.125 0.000 2.824 116 T HA 0.658 5.008 4.350 0.000 0.000 0.282 116 T C -0.962 173.570 174.700 -0.280 0.000 0.993 116 T CA -0.330 61.632 62.100 -0.231 0.000 0.967 116 T CB 1.557 70.285 68.868 -0.233 0.000 0.960 116 T HN 0.421 nan 8.240 nan 0.000 0.441 117 L N 3.971 124.977 121.223 -0.362 0.000 2.356 117 L HA 0.743 5.083 4.340 0.000 0.000 0.277 117 L C -1.802 174.864 176.870 -0.339 0.000 0.996 117 L CA -0.602 54.098 54.840 -0.233 0.000 0.822 117 L CB 0.579 42.564 42.059 -0.123 0.000 1.256 117 L HN 0.517 nan 8.230 nan 0.000 0.413 118 F N 6.154 126.120 119.950 0.027 0.000 2.480 118 F HA 0.718 5.245 4.527 0.000 0.000 0.329 118 F C -1.922 173.874 175.800 -0.007 0.000 1.091 118 F CA -1.744 56.265 58.000 0.015 0.000 0.972 118 F CB 1.345 40.340 39.000 -0.009 0.000 1.150 118 F HN 0.419 nan 8.300 nan 0.000 0.467 119 P HA 0.272 nan 4.420 nan 0.000 0.279 119 P C -2.768 174.393 177.300 -0.232 0.000 1.276 119 P CA -1.878 61.168 63.100 -0.089 0.000 0.801 119 P CB 0.123 31.883 31.700 0.099 0.000 1.127 120 P HA 0.023 nan 4.420 nan 0.000 0.266 120 P C 0.232 177.395 177.300 -0.229 0.000 1.195 120 P CA 0.307 63.142 63.100 -0.442 0.000 0.768 120 P CB -0.028 31.249 31.700 -0.705 0.000 0.838 121 S N 0.748 116.364 115.700 -0.140 0.000 2.585 121 S HA 0.095 4.566 4.470 0.000 0.000 0.273 121 S C 1.494 176.064 174.600 -0.050 0.000 1.339 121 S CA 0.119 58.277 58.200 -0.070 0.000 1.028 121 S CB 0.300 63.459 63.200 -0.069 0.000 0.906 121 S HN 0.497 nan 8.310 nan 0.000 0.528 122 S N 1.155 116.851 115.700 -0.006 0.000 2.383 122 S HA -0.209 4.261 4.470 0.000 0.000 0.229 122 S C 1.408 176.005 174.600 -0.005 0.000 1.030 122 S CA 1.288 59.495 58.200 0.013 0.000 1.002 122 S CB -0.836 62.382 63.200 0.031 0.000 0.829 122 S HN 0.841 nan 8.310 nan 0.000 0.467 123 E N 1.175 121.365 120.200 -0.017 0.000 2.110 123 E HA -0.157 4.194 4.350 0.000 0.000 0.193 123 E C 2.235 178.816 176.600 -0.032 0.000 0.988 123 E CA 1.248 57.635 56.400 -0.022 0.000 0.804 123 E CB -0.155 29.529 29.700 -0.026 0.000 0.745 123 E HN 0.762 nan 8.360 nan 0.000 0.458 124 E N 0.747 120.917 120.200 -0.051 0.000 2.072 124 E HA -0.165 4.186 4.350 0.000 0.000 0.191 124 E C 2.115 178.682 176.600 -0.056 0.000 0.985 124 E CA 0.511 56.873 56.400 -0.063 0.000 0.801 124 E CB 0.056 29.700 29.700 -0.093 0.000 0.750 124 E HN 0.212 nan 8.360 nan 0.000 0.452 125 L N 0.590 121.781 121.223 -0.052 0.000 2.083 125 L HA -0.225 4.116 4.340 0.000 0.000 0.209 125 L C 2.621 179.492 176.870 0.002 0.000 1.083 125 L CA 1.313 56.141 54.840 -0.020 0.000 0.752 125 L CB -0.341 41.727 42.059 0.015 0.000 0.899 125 L HN 0.205 nan 8.230 nan 0.000 0.433 126 Q N -0.420 119.380 119.800 -0.000 0.000 2.291 126 Q HA -0.111 4.230 4.340 0.000 0.000 0.206 126 Q C 1.861 177.858 176.000 -0.004 0.000 0.976 126 Q CA 1.238 57.043 55.803 0.003 0.000 0.875 126 Q CB -0.106 28.633 28.738 0.003 0.000 0.927 126 Q HN 0.530 nan 8.270 nan 0.000 0.450 127 A N 0.703 123.514 122.820 -0.014 0.000 2.370 127 A HA 0.059 4.379 4.320 0.000 0.000 0.238 127 A C 0.385 177.959 177.584 -0.017 0.000 1.289 127 A CA 0.105 52.132 52.037 -0.018 0.000 0.885 127 A CB -0.088 18.897 19.000 -0.026 0.000 0.961 127 A HN 0.442 nan 8.150 nan 0.000 0.499 128 N N -0.900 117.793 118.700 -0.010 0.000 2.776 128 N HA -0.130 4.610 4.740 0.000 0.000 0.249 128 N C -0.737 174.764 175.510 -0.016 0.000 1.111 128 N CA 1.163 54.211 53.050 -0.005 0.000 0.711 128 N CB -0.842 37.644 38.487 -0.002 0.000 1.065 128 N HN 0.463 nan 8.380 nan 0.000 0.556 129 K N -0.494 119.886 120.400 -0.033 0.000 2.480 129 K HA 0.890 5.211 4.320 0.000 0.000 0.258 129 K C -1.013 175.532 176.600 -0.092 0.000 0.990 129 K CA -0.312 55.943 56.287 -0.054 0.000 0.857 129 K CB 1.915 34.379 32.500 -0.060 0.000 1.384 129 K HN 0.160 nan 8.250 nan 0.000 0.446 130 A N 0.917 123.662 122.820 -0.125 0.000 2.442 130 A HA 0.582 4.902 4.320 0.000 0.000 0.284 130 A C -1.147 176.294 177.584 -0.239 0.000 1.058 130 A CA -0.521 51.375 52.037 -0.235 0.000 0.738 130 A CB 1.101 19.953 19.000 -0.246 0.000 1.242 130 A HN 0.441 nan 8.150 nan 0.000 0.421 131 T N 3.138 117.541 114.554 -0.251 0.000 2.840 131 T HA 0.543 4.893 4.350 0.000 0.000 0.287 131 T C -0.628 173.949 174.700 -0.204 0.000 0.991 131 T CA -0.259 61.738 62.100 -0.171 0.000 0.964 131 T CB 0.708 69.548 68.868 -0.047 0.000 0.954 131 T HN 0.403 nan 8.240 nan 0.000 0.438 132 L N 3.389 124.481 121.223 -0.219 0.000 2.312 132 L HA 0.619 4.959 4.340 0.000 0.000 0.281 132 L C -0.238 176.670 176.870 0.063 0.000 1.070 132 L CA -0.474 54.307 54.840 -0.098 0.000 0.805 132 L CB 1.351 43.361 42.059 -0.081 0.000 1.174 132 L HN 0.379 nan 8.230 nan 0.000 0.434 133 V N 1.925 121.930 119.914 0.152 0.000 2.407 133 V HA 0.313 4.433 4.120 0.000 0.000 0.291 133 V C -0.668 175.495 176.094 0.115 0.000 1.018 133 V CA -0.600 61.720 62.300 0.033 0.000 0.842 133 V CB 1.697 33.549 31.823 0.048 0.000 0.996 133 V HN 0.873 nan 8.190 nan 0.000 0.426 134 c N 7.678 126.310 118.600 0.052 0.000 2.271 134 c HA 0.709 5.279 4.570 0.000 0.000 0.323 134 c C -0.283 173.768 174.090 -0.065 0.000 1.245 134 c CA -0.511 55.805 56.329 -0.023 0.000 1.548 134 c CB -0.794 41.640 42.510 -0.126 0.000 2.214 134 c HN 0.846 nan 8.230 nan 0.000 0.477 135 L N 7.309 128.513 121.223 -0.033 0.000 2.307 135 L HA 0.649 4.990 4.340 0.000 0.000 0.284 135 L C -0.399 176.481 176.870 0.017 0.000 1.023 135 L CA -0.404 54.443 54.840 0.012 0.000 0.810 135 L CB 1.367 43.471 42.059 0.075 0.000 1.231 135 L HN 0.529 nan 8.230 nan 0.000 0.423 136 I N 2.710 123.323 120.570 0.072 0.000 2.439 136 I HA 0.446 4.616 4.170 0.000 0.000 0.285 136 I C -0.201 176.086 176.117 0.284 0.000 1.021 136 I CA -0.096 61.270 61.300 0.112 0.000 1.091 136 I CB 1.935 39.954 38.000 0.031 0.000 1.242 136 I HN 0.675 nan 8.210 nan 0.000 0.439 137 S N 2.407 118.258 115.700 0.251 0.000 2.697 137 S HA 0.556 5.026 4.470 0.000 0.000 0.289 137 S C -0.400 174.306 174.600 0.177 0.000 1.149 137 S CA -0.688 57.628 58.200 0.194 0.000 0.850 137 S CB 2.101 65.353 63.200 0.087 0.000 1.151 137 S HN 0.670 nan 8.310 nan 0.000 0.491 138 D N -0.181 120.235 120.400 0.025 0.000 2.945 138 D HA -0.132 4.509 4.640 0.000 0.000 0.225 138 D C -0.363 175.979 176.300 0.069 0.000 1.158 138 D CA 1.505 55.514 54.000 0.016 0.000 0.805 138 D CB -1.868 38.955 40.800 0.038 0.000 1.098 138 D HN 0.587 nan 8.370 nan 0.000 0.426 139 F N -0.894 119.067 119.950 0.017 0.000 2.425 139 F HA 0.720 5.247 4.527 0.000 0.000 0.331 139 F C -0.450 175.455 175.800 0.176 0.000 1.085 139 F CA -1.311 56.639 58.000 -0.082 0.000 1.028 139 F CB 1.280 40.038 39.000 -0.404 0.000 1.177 139 F HN -0.090 nan 8.300 nan 0.000 0.487 140 Y N 3.174 123.632 120.300 0.262 0.000 2.482 140 Y HA 0.473 5.023 4.550 0.000 0.000 0.334 140 Y C -2.850 173.322 175.900 0.455 0.000 1.091 140 Y CA -2.400 55.908 58.100 0.347 0.000 1.027 140 Y CB 2.405 40.998 38.460 0.222 0.000 1.306 140 Y HN 0.521 nan 8.280 nan 0.000 0.446 141 P HA 0.165 nan 4.420 nan 0.000 0.274 141 P C -0.094 177.010 177.300 -0.326 0.000 1.260 141 P CA -0.083 62.453 63.100 -0.939 0.000 0.793 141 P CB 0.777 32.126 31.700 -0.585 0.000 1.048 142 G N -0.616 107.699 108.800 -0.807 0.000 3.458 142 G HA2 0.475 4.435 3.960 0.000 0.000 0.256 142 G HA3 0.475 4.435 3.960 0.000 0.000 0.256 142 G C -0.245 174.430 174.900 -0.375 0.000 0.938 142 G CA -0.081 44.312 45.100 -1.178 0.000 1.890 142 G HN 0.683 nan 8.290 nan 0.000 0.639 143 A N 0.404 123.239 122.820 0.024 0.000 2.465 143 A HA 0.748 5.068 4.320 0.000 0.000 0.292 143 A C -0.632 176.929 177.584 -0.040 0.000 1.041 143 A CA -0.431 51.596 52.037 -0.016 0.000 0.718 143 A CB 1.526 20.468 19.000 -0.097 0.000 1.266 143 A HN 1.371 nan 8.150 nan 0.000 0.403 144 V N -0.555 119.278 119.914 -0.134 0.000 3.130 144 V HA 0.991 5.112 4.120 0.000 0.000 0.310 144 V C -0.242 175.779 176.094 -0.121 0.000 1.158 144 V CA -0.229 61.945 62.300 -0.210 0.000 1.029 144 V CB 1.600 33.141 31.823 -0.471 0.000 1.057 144 V HN 1.469 nan 8.190 nan 0.000 0.436 145 T N -0.485 114.004 114.554 -0.109 0.000 2.887 145 T HA 0.845 5.195 4.350 0.000 0.000 0.288 145 T C -0.735 173.916 174.700 -0.082 0.000 1.021 145 T CA -0.734 61.326 62.100 -0.067 0.000 1.000 145 T CB 1.619 70.459 68.868 -0.047 0.000 1.034 145 T HN 1.002 nan 8.240 nan 0.000 0.467 146 V N 1.316 121.201 119.914 -0.047 0.000 2.604 146 V HA 0.864 4.985 4.120 0.000 0.000 0.305 146 V C 0.025 176.103 176.094 -0.027 0.000 1.043 146 V CA -0.939 61.311 62.300 -0.084 0.000 0.888 146 V CB 1.431 33.219 31.823 -0.058 0.000 0.995 146 V HN 1.359 nan 8.190 nan 0.000 0.429 147 A N 3.518 126.277 122.820 -0.101 0.000 2.386 147 A HA 0.875 5.196 4.320 0.000 0.000 0.311 147 A C -1.780 175.764 177.584 -0.068 0.000 1.068 147 A CA -0.527 51.512 52.037 0.003 0.000 0.743 147 A CB 1.104 20.102 19.000 -0.003 0.000 1.258 147 A HN 0.771 nan 8.150 nan 0.000 0.429 148 W N 1.611 122.923 121.300 0.021 0.000 2.606 148 W HA 0.636 5.296 4.660 0.000 0.000 0.332 148 W C -0.014 176.524 176.519 0.032 0.000 1.052 148 W CA -0.357 57.014 57.345 0.043 0.000 1.223 148 W CB 1.810 31.313 29.460 0.072 0.000 1.383 148 W HN 0.384 nan 8.180 nan 0.000 0.524 149 K N 1.874 122.431 120.400 0.262 0.000 2.316 149 K HA 0.767 5.087 4.320 0.000 0.000 0.251 149 K C -0.922 175.703 176.600 0.042 0.000 0.934 149 K CA -1.020 55.331 56.287 0.106 0.000 0.802 149 K CB 2.017 34.529 32.500 0.021 0.000 1.171 149 K HN 0.496 nan 8.250 nan 0.000 0.426 150 A N 2.921 125.622 122.820 -0.198 0.000 2.267 150 A HA 0.495 4.815 4.320 0.000 0.000 0.315 150 A C -0.042 177.193 177.584 -0.581 0.000 1.297 150 A CA -0.210 51.392 52.037 -0.725 0.000 0.865 150 A CB 0.135 18.518 19.000 -1.029 0.000 1.165 150 A HN 0.835 nan 8.150 nan 0.000 0.513 151 D N 1.486 121.608 120.400 -0.464 0.000 3.996 151 D HA -0.203 4.437 4.640 0.000 0.000 0.140 151 D C 0.985 177.210 176.300 -0.126 0.000 0.829 151 D CA 2.206 56.090 54.000 -0.194 0.000 1.111 151 D CB -1.028 39.727 40.800 -0.075 0.000 0.516 151 D HN 0.541 nan 8.370 nan 0.000 0.517 152 S N -0.433 115.217 115.700 -0.083 0.000 2.593 152 S HA 0.299 4.770 4.470 0.000 0.000 0.236 152 S C -0.051 174.522 174.600 -0.045 0.000 0.991 152 S CA -0.131 58.038 58.200 -0.053 0.000 0.963 152 S CB 0.742 63.922 63.200 -0.033 0.000 0.865 152 S HN 0.281 nan 8.310 nan 0.000 0.488 153 S N 3.463 119.123 115.700 -0.067 0.000 2.565 153 S HA 0.501 4.971 4.470 0.000 0.000 0.290 153 S C -2.708 171.873 174.600 -0.033 0.000 1.150 153 S CA -1.254 56.921 58.200 -0.042 0.000 1.058 153 S CB 1.154 64.333 63.200 -0.034 0.000 1.032 153 S HN 0.057 nan 8.310 nan 0.000 0.510 154 P HA 0.132 nan 4.420 nan 0.000 0.268 154 P C -0.865 176.460 177.300 0.042 0.000 1.204 154 P CA -0.276 62.843 63.100 0.033 0.000 0.768 154 P CB 0.347 32.067 31.700 0.034 0.000 0.842 155 V N 4.805 124.772 119.914 0.089 0.000 2.583 155 V HA 0.081 4.201 4.120 0.000 0.000 0.287 155 V C 1.380 177.519 176.094 0.075 0.000 1.051 155 V CA 0.478 62.833 62.300 0.092 0.000 1.010 155 V CB 0.779 32.691 31.823 0.149 0.000 0.988 155 V HN 0.562 nan 8.190 nan 0.000 0.478 156 K N 2.808 123.240 120.400 0.053 0.000 2.360 156 K HA 0.568 4.889 4.320 0.000 0.000 0.196 156 K C 0.218 176.836 176.600 0.030 0.000 1.049 156 K CA 0.464 56.777 56.287 0.042 0.000 1.049 156 K CB 1.063 33.586 32.500 0.038 0.000 0.881 156 K HN 0.771 nan 8.250 nan 0.000 0.542 157 A N -0.868 121.963 122.820 0.019 0.000 2.601 157 A HA 0.591 4.911 4.320 0.000 0.000 0.291 157 A C 0.124 177.686 177.584 -0.037 0.000 1.075 157 A CA -0.051 51.986 52.037 -0.001 0.000 0.671 157 A CB 0.944 19.949 19.000 0.007 0.000 1.277 157 A HN 0.168 nan 8.150 nan 0.000 0.417 158 G N -1.261 107.508 108.800 -0.051 0.000 2.159 158 G HA2 0.016 3.976 3.960 0.000 0.000 0.227 158 G HA3 0.016 3.976 3.960 0.000 0.000 0.227 158 G C 0.047 174.860 174.900 -0.145 0.000 0.986 158 G CA 0.169 45.214 45.100 -0.091 0.000 0.651 158 G HN 1.650 nan 8.290 nan 0.000 0.523 159 V N 1.999 121.841 119.914 -0.121 0.000 2.427 159 V HA 0.621 4.741 4.120 0.000 0.000 0.286 159 V C 0.187 176.281 176.094 -0.000 0.000 1.034 159 V CA -0.203 62.022 62.300 -0.125 0.000 0.893 159 V CB 1.558 33.329 31.823 -0.087 0.000 0.982 159 V HN 0.507 nan 8.190 nan 0.000 0.452 160 E N 2.569 122.802 120.200 0.056 0.000 2.224 160 E HA 0.666 5.016 4.350 0.000 0.000 0.265 160 E C -1.294 175.426 176.600 0.200 0.000 0.878 160 E CA -0.732 55.729 56.400 0.103 0.000 0.759 160 E CB 2.193 31.927 29.700 0.057 0.000 1.164 160 E HN 0.457 nan 8.360 nan 0.000 0.414 161 T N 2.033 116.691 114.554 0.173 0.000 2.861 161 T HA 0.371 4.721 4.350 0.000 0.000 0.287 161 T C -0.092 174.703 174.700 0.159 0.000 1.003 161 T CA -0.727 61.489 62.100 0.194 0.000 0.977 161 T CB 1.671 70.640 68.868 0.168 0.000 0.996 161 T HN 0.635 nan 8.240 nan 0.000 0.448 162 T N 0.147 114.808 114.554 0.178 0.000 2.849 162 T HA 0.470 4.821 4.350 0.000 0.000 0.284 162 T C 0.771 175.552 174.700 0.135 0.000 1.004 162 T CA -0.806 61.384 62.100 0.151 0.000 1.021 162 T CB 0.376 69.346 68.868 0.170 0.000 1.013 162 T HN 0.689 nan 8.240 nan 0.000 0.527 163 T N 0.391 115.017 114.554 0.119 0.000 2.926 163 T HA 0.366 4.716 4.350 0.000 0.000 0.307 163 T C -2.242 172.557 174.700 0.165 0.000 1.059 163 T CA -1.377 60.795 62.100 0.120 0.000 1.122 163 T CB -0.138 68.790 68.868 0.100 0.000 0.972 163 T HN 0.674 nan 8.240 nan 0.000 0.545 164 P HA 0.228 nan 4.420 nan 0.000 0.268 164 P C -0.620 176.862 177.300 0.304 0.000 1.205 164 P CA -0.322 62.955 63.100 0.295 0.000 0.771 164 P CB 0.670 32.522 31.700 0.253 0.000 0.858 165 S N 0.670 116.547 115.700 0.295 0.000 2.541 165 S HA 0.520 4.990 4.470 0.000 0.000 0.280 165 S C -0.504 174.078 174.600 -0.030 0.000 1.112 165 S CA -1.025 57.275 58.200 0.166 0.000 0.925 165 S CB 1.558 64.810 63.200 0.086 0.000 1.067 165 S HN 0.178 nan 8.310 nan 0.000 0.479 166 K N 1.825 122.086 120.400 -0.233 0.000 2.401 166 K HA 0.236 4.556 4.320 0.000 0.000 0.278 166 K C 0.187 176.632 176.600 -0.257 0.000 1.018 166 K CA 0.316 56.305 56.287 -0.497 0.000 0.981 166 K CB 0.280 32.528 32.500 -0.420 0.000 0.933 166 K HN 0.715 nan 8.250 nan 0.000 0.477 167 Q N 0.924 120.566 119.800 -0.264 0.000 2.185 167 Q HA 0.268 4.609 4.340 0.000 0.000 0.225 167 Q C 0.225 176.149 176.000 -0.127 0.000 0.983 167 Q CA -0.782 54.931 55.803 -0.150 0.000 0.950 167 Q CB 1.008 29.667 28.738 -0.132 0.000 1.176 167 Q HN 0.831 nan 8.270 nan 0.000 0.510 171 N N -0.445 118.189 118.700 -0.109 0.000 2.909 171 N HA -0.167 4.574 4.740 0.000 0.000 0.242 171 N C -0.645 174.792 175.510 -0.122 0.000 0.975 171 N CA 1.250 54.224 53.050 -0.126 0.000 0.921 171 N CB -0.983 37.454 38.487 -0.084 0.000 1.112 171 N HN 0.645 nan 8.380 nan 0.000 0.581 172 K N -0.476 119.852 120.400 -0.119 0.000 2.419 172 K HA 0.519 4.839 4.320 0.000 0.000 0.246 172 K C -0.303 176.118 176.600 -0.299 0.000 1.037 172 K CA -0.349 55.902 56.287 -0.060 0.000 0.982 172 K CB 0.611 33.094 32.500 -0.028 0.000 1.283 172 K HN -0.056 nan 8.250 nan 0.000 0.500 173 Y N -0.693 119.317 120.300 -0.483 0.000 2.549 173 Y HA 0.566 5.117 4.550 0.000 0.000 0.339 173 Y C -0.271 175.045 175.900 -0.974 0.000 1.053 173 Y CA -0.753 56.901 58.100 -0.743 0.000 1.105 173 Y CB 2.225 40.098 38.460 -0.979 0.000 1.258 173 Y HN 0.610 nan 8.280 nan 0.000 0.478 174 A N 0.932 123.578 122.820 -0.289 0.000 2.498 174 A HA 0.992 5.312 4.320 0.000 0.000 0.298 174 A C -1.473 176.277 177.584 0.276 0.000 1.075 174 A CA -0.185 51.871 52.037 0.032 0.000 0.714 174 A CB 1.452 20.472 19.000 0.034 0.000 1.299 174 A HN 1.060 nan 8.150 nan 0.000 0.407 175 A N 0.135 123.174 122.820 0.365 0.000 2.610 175 A HA 0.916 5.237 4.320 0.000 0.000 0.291 175 A C -0.510 177.181 177.584 0.179 0.000 1.086 175 A CA 0.150 52.353 52.037 0.277 0.000 0.677 175 A CB 1.024 20.212 19.000 0.313 0.000 1.278 175 A HN 2.357 nan 8.150 nan 0.000 0.414 176 S N -0.402 115.386 115.700 0.146 0.000 2.564 176 S HA 0.848 5.318 4.470 0.000 0.000 0.274 176 S C -0.709 173.942 174.600 0.086 0.000 1.124 176 S CA -0.382 57.855 58.200 0.060 0.000 0.869 176 S CB 1.669 64.882 63.200 0.022 0.000 1.105 176 S HN 1.727 nan 8.310 nan 0.000 0.472 177 S N 0.729 116.437 115.700 0.014 0.000 2.557 177 S HA 0.722 5.192 4.470 0.000 0.000 0.291 177 S C -2.009 172.672 174.600 0.134 0.000 1.116 177 S CA -0.532 57.796 58.200 0.213 0.000 0.992 177 S CB 0.564 63.986 63.200 0.371 0.000 1.028 177 S HN 0.624 nan 8.310 nan 0.000 0.484 178 Y N 3.077 123.485 120.300 0.180 0.000 2.376 178 Y HA 0.606 5.156 4.550 0.000 0.000 0.340 178 Y C -0.406 175.330 175.900 -0.274 0.000 0.965 178 Y CA -0.964 57.140 58.100 0.008 0.000 1.078 178 Y CB 1.678 40.127 38.460 -0.017 0.000 1.193 178 Y HN 0.517 nan 8.280 nan 0.000 0.452 179 L N 3.300 124.249 121.223 -0.458 0.000 2.298 179 L HA 0.578 4.918 4.340 0.000 0.000 0.284 179 L C -0.641 176.015 176.870 -0.357 0.000 1.013 179 L CA -0.292 54.137 54.840 -0.684 0.000 0.824 179 L CB 0.984 42.214 42.059 -1.383 0.000 1.221 179 L HN 0.497 nan 8.230 nan 0.000 0.418 180 S N 6.334 121.896 115.700 -0.230 0.000 2.475 180 S HA 0.756 5.227 4.470 0.000 0.000 0.281 180 S C -0.319 174.202 174.600 -0.133 0.000 1.198 180 S CA -0.460 57.648 58.200 -0.155 0.000 1.063 180 S CB 0.615 63.752 63.200 -0.105 0.000 0.972 180 S HN 0.561 nan 8.310 nan 0.000 0.486 181 L N 1.853 123.006 121.223 -0.116 0.000 2.327 181 L HA 0.597 4.937 4.340 0.000 0.000 0.258 181 L C 0.570 177.432 176.870 -0.013 0.000 1.024 181 L CA -1.129 53.686 54.840 -0.043 0.000 0.825 181 L CB 2.078 44.128 42.059 -0.014 0.000 1.386 181 L HN 0.606 nan 8.230 nan 0.000 0.417 182 T N -3.109 111.466 114.554 0.035 0.000 2.868 182 T HA 0.236 4.586 4.350 0.000 0.000 0.292 182 T C -2.077 172.681 174.700 0.097 0.000 1.028 182 T CA -1.526 60.601 62.100 0.045 0.000 1.059 182 T CB 1.259 70.157 68.868 0.050 0.000 0.991 182 T HN 0.316 nan 8.240 nan 0.000 0.531 183 P HA -0.084 nan 4.420 nan 0.000 0.216 183 P C 1.200 178.621 177.300 0.203 0.000 1.150 183 P CA 1.029 64.227 63.100 0.165 0.000 0.843 183 P CB 0.066 31.830 31.700 0.107 0.000 0.787 184 E N -0.677 119.601 120.200 0.129 0.000 2.106 184 E HA -0.166 4.184 4.350 0.000 0.000 0.192 184 E C 2.152 178.825 176.600 0.122 0.000 0.984 184 E CA 1.111 57.571 56.400 0.101 0.000 0.806 184 E CB -0.709 29.028 29.700 0.063 0.000 0.750 184 E HN 0.384 nan 8.360 nan 0.000 0.458 185 Q N -0.521 119.375 119.800 0.160 0.000 2.079 185 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 185 Q C 1.942 178.158 176.000 0.359 0.000 0.974 185 Q CA 1.119 57.054 55.803 0.221 0.000 0.840 185 Q CB -0.361 28.502 28.738 0.209 0.000 0.898 185 Q HN 0.504 nan 8.270 nan 0.000 0.430 186 W N 1.733 123.109 121.300 0.126 0.000 2.338 186 W HA -0.204 4.456 4.660 0.000 0.000 0.304 186 W C 0.911 177.573 176.519 0.237 0.000 1.212 186 W CA 0.980 58.403 57.345 0.130 0.000 1.264 186 W CB 0.129 29.586 29.460 -0.004 0.000 1.142 186 W HN -0.036 nan 8.180 nan 0.000 0.512 187 K N 0.757 121.160 120.400 0.005 0.000 2.487 187 K HA -0.036 4.285 4.320 0.000 0.000 0.192 187 K C 1.823 178.353 176.600 -0.116 0.000 1.027 187 K CA 1.120 57.310 56.287 -0.161 0.000 1.054 187 K CB -0.263 32.213 32.500 -0.040 0.000 0.824 187 K HN 0.235 nan 8.250 nan 0.000 0.510 188 S N -0.222 115.439 115.700 -0.065 0.000 2.593 188 S HA 0.050 4.520 4.470 0.000 0.000 0.217 188 S C 0.498 174.793 174.600 -0.508 0.000 0.966 188 S CA -0.280 57.785 58.200 -0.225 0.000 0.914 188 S CB -0.115 62.960 63.200 -0.208 0.000 0.776 188 S HN 0.176 nan 8.310 nan 0.000 0.523 189 H N -0.062 118.947 119.070 -0.103 0.000 2.894 189 H HA 0.471 5.027 4.556 0.000 0.000 0.368 189 H C -0.049 175.141 175.328 -0.229 0.000 1.181 189 H CA -0.876 55.048 56.048 -0.207 0.000 1.146 189 H CB 1.600 31.105 29.762 -0.429 0.000 1.839 189 H HN -0.018 nan 8.280 nan 0.000 0.557 190 K N 0.468 120.821 120.400 -0.077 0.000 2.356 190 K HA 0.103 4.423 4.320 0.000 0.000 0.195 190 K C 0.421 176.966 176.600 -0.091 0.000 1.037 190 K CA 0.295 56.523 56.287 -0.098 0.000 1.014 190 K CB 0.421 32.881 32.500 -0.066 0.000 0.815 190 K HN 0.613 nan 8.250 nan 0.000 0.507 191 S N -1.054 114.580 115.700 -0.111 0.000 2.588 191 S HA 0.625 5.095 4.470 0.000 0.000 0.269 191 S C -1.363 173.162 174.600 -0.125 0.000 1.157 191 S CA -0.963 57.219 58.200 -0.029 0.000 0.824 191 S CB 1.172 64.371 63.200 -0.002 0.000 1.126 191 S HN 0.047 nan 8.310 nan 0.000 0.464 192 Y N -0.006 120.368 120.300 0.124 0.000 2.512 192 Y HA 0.739 5.289 4.550 0.000 0.000 0.348 192 Y C 0.052 176.056 175.900 0.174 0.000 0.990 192 Y CA -0.598 57.618 58.100 0.194 0.000 1.033 192 Y CB 2.867 41.548 38.460 0.369 0.000 1.259 192 Y HN 0.847 nan 8.280 nan 0.000 0.461 193 S N 1.139 117.011 115.700 0.287 0.000 2.536 193 S HA 0.521 4.991 4.470 0.000 0.000 0.287 193 S C -1.298 173.242 174.600 -0.099 0.000 1.101 193 S CA -0.839 57.408 58.200 0.079 0.000 0.950 193 S CB 1.242 64.444 63.200 0.004 0.000 1.056 193 S HN 0.761 nan 8.310 nan 0.000 0.481 194 c N 2.702 121.058 118.600 -0.406 0.000 2.293 194 c HA 0.656 5.226 4.570 0.000 0.000 0.323 194 c C -0.497 173.295 174.090 -0.497 0.000 1.240 194 c CA -0.721 55.080 56.329 -0.880 0.000 1.497 194 c CB -0.671 40.948 42.510 -1.485 0.000 2.171 194 c HN 0.855 nan 8.230 nan 0.000 0.465 195 Q N 3.182 122.745 119.800 -0.395 0.000 2.314 195 Q HA 0.607 4.947 4.340 0.000 0.000 0.259 195 Q C -0.771 175.092 176.000 -0.228 0.000 0.951 195 Q CA -0.445 55.216 55.803 -0.237 0.000 0.909 195 Q CB 2.305 30.952 28.738 -0.152 0.000 1.236 195 Q HN 0.745 nan 8.270 nan 0.000 0.444 196 V N 2.729 122.526 119.914 -0.195 0.000 2.384 196 V HA 0.338 4.458 4.120 0.000 0.000 0.287 196 V C -0.134 175.881 176.094 -0.131 0.000 1.020 196 V CA -0.545 61.644 62.300 -0.184 0.000 0.850 196 V CB 1.792 33.489 31.823 -0.210 0.000 0.987 196 V HN 0.746 nan 8.190 nan 0.000 0.436 197 T N 4.730 119.216 114.554 -0.115 0.000 2.771 197 T HA 0.416 4.766 4.350 0.000 0.000 0.281 197 T C -0.606 174.060 174.700 -0.057 0.000 0.982 197 T CA -0.223 61.832 62.100 -0.076 0.000 0.978 197 T CB 0.279 69.104 68.868 -0.071 0.000 0.930 197 T HN 0.744 nan 8.240 nan 0.000 0.447 198 H N 3.231 122.214 119.070 -0.145 0.000 2.823 198 H HA 0.153 4.710 4.556 0.000 0.000 0.332 198 H C -0.417 174.862 175.328 -0.083 0.000 0.980 198 H CA -0.442 55.516 56.048 -0.150 0.000 1.286 198 H CB 0.765 30.423 29.762 -0.174 0.000 1.541 198 H HN 0.618 nan 8.280 nan 0.000 0.521 199 E N 3.006 122.938 120.200 -0.447 0.000 2.328 199 E HA -0.205 4.145 4.350 0.000 0.000 0.233 199 E C 0.680 177.185 176.600 -0.158 0.000 1.219 199 E CA 1.349 57.547 56.400 -0.336 0.000 0.717 199 E CB -1.668 27.766 29.700 -0.443 0.000 1.210 199 E HN 1.167 nan 8.360 nan 0.000 0.381 204 T N 4.328 118.865 114.554 -0.029 0.000 2.770 204 T HA 0.677 5.027 4.350 0.000 0.000 0.283 204 T C 0.134 174.804 174.700 -0.049 0.000 0.988 204 T CA -0.438 61.634 62.100 -0.047 0.000 0.957 204 T CB 1.135 69.972 68.868 -0.051 0.000 0.930 204 T HN 1.075 nan 8.240 nan 0.000 0.443 205 V N 1.151 121.026 119.914 -0.066 0.000 3.158 205 V HA 0.989 5.109 4.120 0.000 0.000 0.315 205 V C -0.853 175.182 176.094 -0.098 0.000 1.148 205 V CA -1.291 60.967 62.300 -0.070 0.000 1.042 205 V CB 2.051 33.836 31.823 -0.064 0.000 1.101 205 V HN 0.992 nan 8.190 nan 0.000 0.448 206 E N 0.353 120.496 120.200 -0.095 0.000 2.392 206 E HA 0.661 5.011 4.350 0.000 0.000 0.279 206 E C -1.776 174.760 176.600 -0.107 0.000 0.964 206 E CA -1.228 55.100 56.400 -0.120 0.000 0.777 206 E CB 2.391 32.028 29.700 -0.105 0.000 1.249 206 E HN 0.503 nan 8.360 nan 0.000 0.449 207 K N 0.921 121.242 120.400 -0.131 0.000 2.328 207 K HA 0.628 4.948 4.320 0.000 0.000 0.246 207 K C -1.063 175.496 176.600 -0.068 0.000 0.955 207 K CA -0.859 55.367 56.287 -0.101 0.000 0.817 207 K CB 2.289 34.711 32.500 -0.129 0.000 1.208 207 K HN 0.703 nan 8.250 nan 0.000 0.432 208 T N 0.488 115.030 114.554 -0.019 0.000 2.893 208 T HA 0.563 4.914 4.350 0.000 0.000 0.293 208 T C -0.633 174.119 174.700 0.087 0.000 1.027 208 T CA -0.757 61.370 62.100 0.044 0.000 0.988 208 T CB 1.692 70.579 68.868 0.032 0.000 1.043 208 T HN 0.400 nan 8.240 nan 0.000 0.461 209 V N -0.787 119.239 119.914 0.186 0.000 3.040 209 V HA 1.064 5.185 4.120 0.000 0.000 0.312 209 V C -0.884 175.380 176.094 0.284 0.000 1.115 209 V CA -1.383 61.062 62.300 0.242 0.000 0.998 209 V CB 1.605 33.621 31.823 0.321 0.000 1.042 209 V HN 1.156 nan 8.190 nan 0.000 0.433 210 A N 2.794 125.756 122.820 0.237 0.000 2.374 210 A HA 0.970 5.291 4.320 0.000 0.000 0.305 210 A C -2.935 174.680 177.584 0.051 0.000 1.053 210 A CA -1.808 50.287 52.037 0.096 0.000 0.726 210 A CB 1.402 20.430 19.000 0.047 0.000 1.229 210 A HN 0.783 nan 8.150 nan 0.000 0.431 211 P HA 0.314 nan 4.420 nan 0.000 0.269 211 P C 0.000 177.269 177.300 -0.052 0.000 1.209 211 P CA 0.323 63.218 63.100 -0.342 0.000 0.776 211 P CB 0.764 31.906 31.700 -0.929 0.000 0.876 212 T N -1.371 113.237 114.554 0.091 0.000 2.908 212 T HA 0.616 4.967 4.350 0.000 0.000 0.290 212 T C -0.945 173.800 174.700 0.076 0.000 1.034 212 T CA -0.881 61.262 62.100 0.072 0.000 1.010 212 T CB 1.898 70.827 68.868 0.101 0.000 1.068 212 T HN 0.383 nan 8.240 nan 0.000 0.481 213 E N 0.311 120.538 120.200 0.045 0.000 2.263 213 E HA 0.520 4.870 4.350 0.000 0.000 0.268 213 E C -1.645 174.978 176.600 0.038 0.000 0.884 213 E CA -0.911 55.516 56.400 0.044 0.000 0.766 213 E CB 1.472 31.184 29.700 0.020 0.000 1.196 213 E HN 0.831 nan 8.360 nan 0.000 0.416 214 C N 3.703 123.029 119.300 0.043 0.000 2.437 214 C HA 0.464 4.924 4.460 0.000 0.000 0.307 214 C C 0.280 175.288 174.990 0.030 0.000 1.093 214 C CA -0.547 58.491 59.018 0.034 0.000 1.463 214 C CB -0.101 27.661 27.740 0.037 0.000 1.926 214 C HN 0.610 nan 8.230 nan 0.000 0.420 215 S N 0.000 115.714 115.700 0.023 0.000 2.498 215 S HA 0.000 4.470 4.470 0.000 0.000 0.327 215 S CA 0.000 58.212 58.200 0.020 0.000 1.107 215 S CB 0.000 63.210 63.200 0.016 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517