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 2xec_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGIRRIGLVV PSSNVTVETE MPALLSRHPG AEFSFHSTRM RMHTVSPEGL DATA SEQUENCE AAMNAQRERC VLEIADAAPE VILYACLVAV MVGGPGEHHR VESAVAEQLA DATA SEQUENCE TGGSQALVRS SAGALVEGLR ALDAQRVALV TPYMRPLAEK VVAYLEAEGF DATA SEQUENCE TISDWRALEV ADNTEVGCIP GEQVMAAARS LDLSEVDALV ISCCVQMPSL DATA SEQUENCE PLVETAEREF GIPVLSAATA GAYSILRSLD LPVAVPGAGR LLRQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 G N 1.255 110.020 108.800 -0.058 0.000 2.642 2 G HA2 0.664 4.620 3.960 -0.007 0.000 0.291 2 G HA3 0.664 4.620 3.960 -0.007 0.000 0.291 2 G C -0.171 174.682 174.900 -0.078 0.000 1.345 2 G CA -0.628 44.440 45.100 -0.054 0.000 1.043 2 G HN 0.045 nan 8.290 nan 0.000 0.528 3 I N 0.271 120.803 120.570 -0.063 0.000 2.892 3 I HA 0.165 4.331 4.170 -0.007 0.000 0.287 3 I C 0.163 176.227 176.117 -0.089 0.000 1.205 3 I CA -0.043 61.208 61.300 -0.081 0.000 1.409 3 I CB 0.478 38.463 38.000 -0.026 0.000 1.367 3 I HN 0.229 nan 8.210 nan 0.000 0.597 4 R N 5.903 126.323 120.500 -0.134 0.000 2.272 4 R HA 0.351 4.687 4.340 -0.007 0.000 0.323 4 R C -0.284 176.006 176.300 -0.016 0.000 1.002 4 R CA -0.587 55.461 56.100 -0.087 0.000 0.900 4 R CB 0.529 30.731 30.300 -0.163 0.000 1.151 4 R HN 0.476 nan 8.270 nan 0.000 0.507 5 R N 3.015 123.513 120.500 -0.002 0.000 2.267 5 R HA 0.341 4.677 4.340 -0.007 0.000 0.319 5 R C 0.102 176.405 176.300 0.005 0.000 1.067 5 R CA -0.427 55.700 56.100 0.045 0.000 0.936 5 R CB 0.770 31.086 30.300 0.026 0.000 1.006 5 R HN 0.275 nan 8.270 nan 0.000 0.452 6 I N 1.857 122.385 120.570 -0.070 0.000 2.404 6 I HA 0.312 4.478 4.170 -0.007 0.000 0.293 6 I C 0.851 177.007 176.117 0.064 0.000 0.992 6 I CA -0.805 60.441 61.300 -0.089 0.000 1.149 6 I CB 1.441 39.243 38.000 -0.331 0.000 1.315 6 I HN 0.624 nan 8.210 nan 0.000 0.446 7 G N 6.319 115.168 108.800 0.083 0.000 2.371 7 G HA2 0.704 4.660 3.960 -0.007 0.000 0.326 7 G HA3 0.704 4.660 3.960 -0.007 0.000 0.326 7 G C -0.888 174.077 174.900 0.108 0.000 1.127 7 G CA -0.489 44.682 45.100 0.118 0.000 0.885 7 G HN 0.465 nan 8.290 nan 0.000 0.477 8 L N 2.010 123.301 121.223 0.112 0.000 2.349 8 L HA 0.395 4.731 4.340 -0.007 0.000 0.278 8 L C -0.492 176.403 176.870 0.042 0.000 0.996 8 L CA -1.036 53.850 54.840 0.077 0.000 0.825 8 L CB 2.238 44.344 42.059 0.079 0.000 1.243 8 L HN 0.155 nan 8.230 nan 0.000 0.412 9 V N 4.368 124.291 119.914 0.014 0.000 2.350 9 V HA 0.514 4.630 4.120 -0.007 0.000 0.276 9 V C 0.066 176.067 176.094 -0.156 0.000 1.028 9 V CA -0.526 61.752 62.300 -0.037 0.000 0.860 9 V CB 1.668 33.505 31.823 0.025 0.000 0.990 9 V HN 0.545 nan 8.190 nan 0.000 0.453 10 V N 3.850 123.690 119.914 -0.124 0.000 3.007 10 V HA 0.776 4.892 4.120 -0.007 0.000 0.311 10 V C -2.957 173.061 176.094 -0.127 0.000 1.120 10 V CA -2.922 59.296 62.300 -0.136 0.000 0.980 10 V CB 2.397 34.173 31.823 -0.080 0.000 1.033 10 V HN 0.588 nan 8.190 nan 0.000 0.429 11 P HA 0.229 nan 4.420 nan 0.000 0.271 11 P C 1.075 178.327 177.300 -0.081 0.000 1.216 11 P CA 0.436 63.471 63.100 -0.109 0.000 0.776 11 P CB 1.160 32.798 31.700 -0.103 0.000 0.881 12 S N 1.683 117.335 115.700 -0.080 0.000 2.374 12 S HA -0.210 4.255 4.470 -0.007 0.000 0.227 12 S C 1.712 176.293 174.600 -0.032 0.000 1.037 12 S CA 1.895 60.063 58.200 -0.053 0.000 1.024 12 S CB -1.557 61.609 63.200 -0.056 0.000 0.861 12 S HN 0.539 nan 8.310 nan 0.000 0.456 13 S N 1.230 116.907 115.700 -0.037 0.000 2.562 13 S HA 0.111 4.577 4.470 -0.007 0.000 0.221 13 S C 0.654 175.247 174.600 -0.012 0.000 0.975 13 S CA -0.307 57.893 58.200 0.000 0.000 0.918 13 S CB -0.785 62.432 63.200 0.029 0.000 0.772 13 S HN 0.559 nan 8.310 nan 0.000 0.531 14 N N 1.020 119.701 118.700 -0.033 0.000 2.513 14 N HA 0.136 4.872 4.740 -0.007 0.000 0.268 14 N C 0.014 175.503 175.510 -0.035 0.000 1.180 14 N CA 0.161 53.189 53.050 -0.037 0.000 0.948 14 N CB 1.547 40.001 38.487 -0.054 0.000 1.083 14 N HN 0.107 nan 8.380 nan 0.000 0.455 15 V N 2.531 122.423 119.914 -0.036 0.000 3.411 15 V HA 0.012 4.128 4.120 -0.007 0.000 0.287 15 V C 1.450 177.513 176.094 -0.051 0.000 1.543 15 V CA 0.390 62.666 62.300 -0.039 0.000 1.028 15 V CB 0.390 32.196 31.823 -0.028 0.000 0.840 15 V HN 0.739 nan 8.190 nan 0.000 0.435 16 T N -0.343 114.179 114.554 -0.053 0.000 2.939 16 T HA -0.091 4.255 4.350 -0.007 0.000 0.254 16 T C 1.856 176.510 174.700 -0.077 0.000 1.041 16 T CA 1.718 63.782 62.100 -0.060 0.000 1.142 16 T CB 0.347 69.184 68.868 -0.052 0.000 0.874 16 T HN 0.268 nan 8.240 nan 0.000 0.452 17 V N 1.832 121.701 119.914 -0.074 0.000 2.407 17 V HA -0.152 3.964 4.120 -0.007 0.000 0.248 17 V C 2.008 178.029 176.094 -0.123 0.000 1.055 17 V CA 1.961 64.210 62.300 -0.086 0.000 1.049 17 V CB -0.523 31.260 31.823 -0.067 0.000 0.662 17 V HN 0.507 nan 8.190 nan 0.000 0.455 18 E N -0.286 119.847 120.200 -0.112 0.000 2.338 18 E HA -0.111 4.234 4.350 -0.007 0.000 0.197 18 E C 2.094 178.581 176.600 -0.189 0.000 1.007 18 E CA 1.547 57.860 56.400 -0.146 0.000 0.849 18 E CB -0.055 29.590 29.700 -0.092 0.000 0.774 18 E HN 0.703 nan 8.360 nan 0.000 0.506 19 T N 0.208 114.672 114.554 -0.148 0.000 2.953 19 T HA -0.000 4.346 4.350 -0.007 0.000 0.247 19 T C 1.534 176.140 174.700 -0.158 0.000 1.029 19 T CA 0.517 62.534 62.100 -0.139 0.000 1.144 19 T CB 0.073 68.885 68.868 -0.092 0.000 0.870 19 T HN 0.116 nan 8.240 nan 0.000 0.446 20 E N 0.716 120.831 120.200 -0.142 0.000 2.122 20 E HA 0.057 4.403 4.350 -0.007 0.000 0.190 20 E C 2.151 178.655 176.600 -0.159 0.000 0.977 20 E CA 0.572 56.898 56.400 -0.123 0.000 0.820 20 E CB -0.020 29.628 29.700 -0.085 0.000 0.770 20 E HN 0.266 nan 8.360 nan 0.000 0.462 21 M N 0.493 119.965 119.600 -0.213 0.000 2.086 21 M HA -0.057 4.419 4.480 -0.007 0.000 0.261 21 M C -0.747 175.291 176.300 -0.435 0.000 1.067 21 M CA 1.453 56.601 55.300 -0.252 0.000 1.116 21 M CB -1.887 30.593 32.600 -0.199 0.000 1.348 21 M HN -0.014 nan 8.290 nan 0.000 0.407 22 P HA 0.005 nan 4.420 nan 0.000 0.216 22 P C 1.360 178.514 177.300 -0.243 0.000 1.153 22 P CA 1.763 64.421 63.100 -0.736 0.000 0.844 22 P CB -0.234 31.004 31.700 -0.770 0.000 0.787 23 A N -0.404 122.300 122.820 -0.193 0.000 1.883 23 A HA -0.203 4.113 4.320 -0.007 0.000 0.217 23 A C 2.150 179.709 177.584 -0.042 0.000 1.186 23 A CA 1.611 53.595 52.037 -0.088 0.000 0.624 23 A CB -1.695 17.256 19.000 -0.081 0.000 0.822 23 A HN 0.101 nan 8.150 nan 0.000 0.444 24 L N -1.030 120.157 121.223 -0.060 0.000 2.005 24 L HA -0.053 4.283 4.340 -0.007 0.000 0.207 24 L C 2.219 179.106 176.870 0.028 0.000 1.072 24 L CA 1.454 56.284 54.840 -0.017 0.000 0.744 24 L CB -0.823 41.215 42.059 -0.035 0.000 0.895 24 L HN 0.269 nan 8.230 nan 0.000 0.433 25 L N -0.549 120.669 121.223 -0.009 0.000 2.201 25 L HA -0.113 4.222 4.340 -0.007 0.000 0.212 25 L C 2.724 179.782 176.870 0.313 0.000 1.105 25 L CA 1.811 56.666 54.840 0.025 0.000 0.775 25 L CB -1.464 40.361 42.059 -0.389 0.000 0.913 25 L HN 0.523 nan 8.230 nan 0.000 0.440 26 S N -0.780 115.055 115.700 0.225 0.000 2.474 26 S HA -0.117 4.349 4.470 -0.007 0.000 0.235 26 S C 1.763 176.475 174.600 0.187 0.000 0.997 26 S CA 0.279 58.620 58.200 0.236 0.000 0.949 26 S CB -0.319 62.964 63.200 0.138 0.000 0.766 26 S HN 0.485 nan 8.310 nan 0.000 0.517 27 R N 0.456 121.053 120.500 0.162 0.000 2.299 27 R HA 0.140 4.476 4.340 -0.007 0.000 0.197 27 R C 0.614 177.010 176.300 0.159 0.000 0.971 27 R CA 0.126 56.300 56.100 0.125 0.000 1.030 27 R CB -0.540 29.809 30.300 0.081 0.000 0.932 27 R HN 0.590 nan 8.270 nan 0.000 0.477 28 H N 3.785 122.952 119.070 0.162 0.000 2.929 28 H HA 0.031 4.583 4.556 -0.007 0.000 0.317 28 H C -1.330 174.060 175.328 0.104 0.000 1.031 28 H CA -1.223 54.922 56.048 0.162 0.000 1.466 28 H CB 1.574 31.510 29.762 0.289 0.000 1.482 28 H HN -0.076 nan 8.280 nan 0.000 0.561 29 P HA -0.062 nan 4.420 nan 0.000 0.216 29 P C 1.121 178.354 177.300 -0.112 0.000 1.153 29 P CA 1.433 64.426 63.100 -0.178 0.000 0.844 29 P CB 0.097 31.671 31.700 -0.211 0.000 0.787 30 G N -1.297 107.402 108.800 -0.168 0.000 3.126 30 G HA2 0.461 4.417 3.960 -0.007 0.000 0.224 30 G HA3 0.461 4.417 3.960 -0.007 0.000 0.224 30 G C 0.350 175.337 174.900 0.144 0.000 1.142 30 G CA 0.429 45.551 45.100 0.036 0.000 0.759 30 G HN 0.578 nan 8.290 nan 0.000 0.550 31 A N 0.089 123.085 122.820 0.292 0.000 2.435 31 A HA 0.784 5.100 4.320 -0.007 0.000 0.304 31 A C -1.094 176.285 177.584 -0.343 0.000 1.064 31 A CA -0.611 51.340 52.037 -0.143 0.000 0.727 31 A CB 1.890 20.605 19.000 -0.474 0.000 1.284 31 A HN 0.011 nan 8.150 nan 0.000 0.415 32 E N 0.941 120.834 120.200 -0.512 0.000 2.176 32 E HA 0.606 4.951 4.350 -0.007 0.000 0.267 32 E C -1.585 174.681 176.600 -0.558 0.000 0.893 32 E CA -0.042 56.144 56.400 -0.356 0.000 0.761 32 E CB 1.548 31.163 29.700 -0.142 0.000 1.133 32 E HN 0.441 nan 8.360 nan 0.000 0.409 33 F N 0.511 120.464 119.950 0.005 0.000 2.538 33 F HA 0.466 4.989 4.527 -0.007 0.000 0.325 33 F C 0.849 176.584 175.800 -0.109 0.000 1.066 33 F CA -0.801 57.116 58.000 -0.138 0.000 0.946 33 F CB 1.707 40.565 39.000 -0.237 0.000 1.199 33 F HN 0.243 nan 8.300 nan 0.000 0.473 34 S N 0.740 116.392 115.700 -0.080 0.000 2.599 34 S HA 0.855 5.321 4.470 -0.007 0.000 0.294 34 S C -1.362 172.947 174.600 -0.485 0.000 1.094 34 S CA -0.691 57.465 58.200 -0.072 0.000 0.931 34 S CB 1.552 64.793 63.200 0.068 0.000 1.093 34 S HN 0.394 nan 8.310 nan 0.000 0.488 35 F N 0.646 120.355 119.950 -0.402 0.000 2.565 35 F HA 0.549 5.073 4.527 -0.006 0.000 0.313 35 F C 0.218 175.593 175.800 -0.709 0.000 1.091 35 F CA -0.630 57.147 58.000 -0.371 0.000 0.915 35 F CB 2.182 41.082 39.000 -0.168 0.000 1.208 35 F HN 0.606 nan 8.300 nan 0.000 0.453 36 H N 0.892 120.059 119.070 0.162 0.000 2.856 36 H HA 0.535 5.087 4.556 -0.006 0.000 0.355 36 H C -1.300 174.078 175.328 0.084 0.000 1.079 36 H CA -0.879 55.227 56.048 0.096 0.000 1.240 36 H CB 2.152 31.945 29.762 0.051 0.000 1.701 36 H HN 0.557 nan 8.280 nan 0.000 0.527 37 S N 1.447 117.231 115.700 0.141 0.000 2.600 37 S HA 0.570 5.036 4.470 -0.007 0.000 0.300 37 S C 0.133 174.776 174.600 0.071 0.000 1.087 37 S CA -0.850 57.405 58.200 0.090 0.000 0.965 37 S CB 2.899 66.129 63.200 0.050 0.000 1.089 37 S HN 0.644 nan 8.310 nan 0.000 0.496 38 T N 0.610 115.194 114.554 0.050 0.000 2.906 38 T HA 0.621 4.967 4.350 -0.007 0.000 0.295 38 T C -1.454 173.254 174.700 0.012 0.000 1.075 38 T CA -0.804 61.318 62.100 0.036 0.000 1.005 38 T CB 1.024 69.918 68.868 0.044 0.000 1.136 38 T HN 0.606 nan 8.240 nan 0.000 0.498 39 R N 2.654 123.157 120.500 0.005 0.000 2.621 39 R HA 0.604 4.940 4.340 -0.007 0.000 0.292 39 R C -0.549 175.740 176.300 -0.019 0.000 0.969 39 R CA -0.812 55.279 56.100 -0.016 0.000 0.887 39 R CB 2.087 32.379 30.300 -0.013 0.000 1.180 39 R HN 0.678 nan 8.270 nan 0.000 0.450 40 M N 1.265 120.840 119.600 -0.043 0.000 2.227 40 M HA 0.528 5.004 4.480 -0.007 0.000 0.335 40 M C -0.235 176.018 176.300 -0.078 0.000 1.053 40 M CA -0.927 54.346 55.300 -0.044 0.000 0.973 40 M CB 1.873 34.454 32.600 -0.031 0.000 1.623 40 M HN 0.110 nan 8.290 nan 0.000 0.434 41 R N 3.770 124.221 120.500 -0.082 0.000 2.522 41 R HA 0.358 4.694 4.340 -0.007 0.000 0.284 41 R C -0.690 175.467 176.300 -0.237 0.000 1.032 41 R CA 0.440 56.445 56.100 -0.158 0.000 1.049 41 R CB 0.626 30.855 30.300 -0.120 0.000 0.956 41 R HN 0.839 nan 8.270 nan 0.000 0.422 42 M N 2.862 122.230 119.600 -0.387 0.000 2.307 42 M HA 0.123 4.599 4.480 -0.007 0.000 0.279 42 M C -1.027 174.985 176.300 -0.481 0.000 1.080 42 M CA -0.294 54.782 55.300 -0.373 0.000 0.964 42 M CB 1.657 34.153 32.600 -0.173 0.000 1.825 42 M HN 0.748 nan 8.290 nan 0.000 0.489 43 H N 0.732 119.800 119.070 -0.003 0.000 2.695 43 H HA 0.320 4.872 4.556 -0.007 0.000 0.267 43 H C -0.215 175.115 175.328 0.003 0.000 0.973 43 H CA 0.279 56.327 56.048 -0.001 0.000 1.223 43 H CB 0.845 30.607 29.762 0.000 0.000 1.442 43 H HN 0.529 nan 8.280 nan 0.000 0.478 44 T N 1.911 116.517 114.554 0.086 0.000 2.809 44 T HA 0.298 4.644 4.350 -0.007 0.000 0.284 44 T C -0.263 174.452 174.700 0.025 0.000 0.992 44 T CA -0.727 61.410 62.100 0.062 0.000 0.957 44 T CB 2.272 71.178 68.868 0.064 0.000 0.942 44 T HN -0.083 nan 8.240 nan 0.000 0.439 45 V N 4.128 124.060 119.914 0.031 0.000 2.229 45 V HA 0.390 4.506 4.120 -0.007 0.000 0.245 45 V C 0.620 176.717 176.094 0.006 0.000 1.243 45 V CA -0.353 61.957 62.300 0.017 0.000 1.176 45 V CB -1.481 30.381 31.823 0.066 0.000 1.323 45 V HN 1.032 nan 8.190 nan 0.000 0.499 46 S N 3.556 119.250 115.700 -0.010 0.000 2.618 46 S HA 0.664 5.130 4.470 -0.007 0.000 0.277 46 S C -2.364 172.220 174.600 -0.026 0.000 1.138 46 S CA -1.519 56.674 58.200 -0.012 0.000 0.844 46 S CB 2.396 65.599 63.200 0.006 0.000 1.127 46 S HN 0.219 nan 8.310 nan 0.000 0.474 47 P HA -0.093 nan 4.420 nan 0.000 0.215 47 P C 1.323 178.614 177.300 -0.015 0.000 1.153 47 P CA 1.271 64.356 63.100 -0.026 0.000 0.853 47 P CB 0.107 31.796 31.700 -0.018 0.000 0.788 48 E N -0.485 119.711 120.200 -0.006 0.000 2.072 48 E HA -0.124 4.222 4.350 -0.007 0.000 0.191 48 E C 2.176 178.775 176.600 -0.002 0.000 0.985 48 E CA 1.393 57.793 56.400 -0.000 0.000 0.801 48 E CB -0.862 28.842 29.700 0.007 0.000 0.750 48 E HN 0.157 nan 8.360 nan 0.000 0.452 49 G N 0.794 109.592 108.800 -0.003 0.000 2.408 49 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.217 49 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.217 49 G C 1.451 176.335 174.900 -0.026 0.000 1.150 49 G CA 0.309 45.403 45.100 -0.009 0.000 0.776 49 G HN 0.147 nan 8.290 nan 0.000 0.542 50 L N 1.386 122.592 121.223 -0.029 0.000 2.027 50 L HA 0.145 4.481 4.340 -0.007 0.000 0.206 50 L C 3.254 180.114 176.870 -0.017 0.000 1.074 50 L CA 1.557 56.376 54.840 -0.034 0.000 0.745 50 L CB -1.164 40.865 42.059 -0.050 0.000 0.898 50 L HN 0.281 nan 8.230 nan 0.000 0.433 51 A N -0.636 122.177 122.820 -0.011 0.000 1.883 51 A HA -0.202 4.114 4.320 -0.007 0.000 0.217 51 A C 2.481 180.066 177.584 0.002 0.000 1.186 51 A CA 2.030 54.066 52.037 -0.001 0.000 0.624 51 A CB -0.946 18.053 19.000 -0.001 0.000 0.822 51 A HN 0.409 nan 8.150 nan 0.000 0.444 52 A N -0.900 121.918 122.820 -0.004 0.000 1.933 52 A HA -0.141 4.175 4.320 -0.007 0.000 0.218 52 A C 2.279 179.858 177.584 -0.009 0.000 1.175 52 A CA 1.898 53.932 52.037 -0.004 0.000 0.628 52 A CB -0.514 18.483 19.000 -0.005 0.000 0.814 52 A HN 0.612 nan 8.150 nan 0.000 0.444 53 M N -0.447 119.141 119.600 -0.019 0.000 2.099 53 M HA -0.158 4.318 4.480 -0.007 0.000 0.262 53 M C 1.615 177.923 176.300 0.014 0.000 1.067 53 M CA 1.840 57.125 55.300 -0.024 0.000 1.124 53 M CB -0.399 32.172 32.600 -0.049 0.000 1.353 53 M HN 0.382 nan 8.290 nan 0.000 0.410 54 N N 1.051 119.770 118.700 0.032 0.000 2.223 54 N HA -0.086 4.650 4.740 -0.007 0.000 0.185 54 N C 1.600 177.146 175.510 0.060 0.000 1.016 54 N CA 1.523 54.618 53.050 0.075 0.000 0.863 54 N CB -0.484 38.041 38.487 0.063 0.000 0.983 54 N HN 0.462 nan 8.380 nan 0.000 0.429 55 A N 0.607 123.447 122.820 0.033 0.000 2.131 55 A HA -0.139 4.177 4.320 -0.007 0.000 0.220 55 A C 1.873 179.475 177.584 0.029 0.000 1.158 55 A CA 1.135 53.187 52.037 0.024 0.000 0.665 55 A CB -0.302 18.706 19.000 0.015 0.000 0.795 55 A HN 0.369 nan 8.150 nan 0.000 0.460 56 Q N -1.429 118.393 119.800 0.038 0.000 2.319 56 Q HA 0.083 4.419 4.340 -0.007 0.000 0.202 56 Q C 1.904 177.941 176.000 0.063 0.000 0.896 56 Q CA 0.036 55.861 55.803 0.038 0.000 0.942 56 Q CB 0.139 28.890 28.738 0.023 0.000 1.083 56 Q HN 0.745 nan 8.270 nan 0.000 0.510 57 R N 1.672 122.226 120.500 0.091 0.000 2.096 57 R HA -0.193 4.142 4.340 -0.007 0.000 0.240 57 R C 1.838 178.185 176.300 0.077 0.000 1.139 57 R CA 1.983 58.163 56.100 0.134 0.000 0.952 57 R CB 0.057 30.422 30.300 0.109 0.000 0.854 57 R HN 0.248 nan 8.270 nan 0.000 0.436 58 E N 0.667 120.890 120.200 0.039 0.000 2.106 58 E HA -0.263 4.083 4.350 -0.007 0.000 0.192 58 E C 2.005 178.622 176.600 0.028 0.000 0.984 58 E CA 1.000 57.414 56.400 0.023 0.000 0.806 58 E CB -0.596 29.110 29.700 0.010 0.000 0.750 58 E HN 0.420 nan 8.360 nan 0.000 0.458 59 R N 1.058 121.577 120.500 0.030 0.000 2.081 59 R HA -0.109 4.227 4.340 -0.007 0.000 0.235 59 R C 2.195 178.516 176.300 0.035 0.000 1.131 59 R CA 1.806 57.922 56.100 0.028 0.000 0.960 59 R CB -0.397 29.917 30.300 0.024 0.000 0.856 59 R HN 0.248 nan 8.270 nan 0.000 0.436 60 C N -0.075 119.255 119.300 0.050 0.000 2.440 60 C HA 0.006 4.462 4.460 -0.007 0.000 0.278 60 C C 2.719 177.746 174.990 0.063 0.000 1.295 60 C CA 0.195 59.248 59.018 0.058 0.000 1.738 60 C CB -0.641 27.144 27.740 0.074 0.000 1.987 60 C HN 0.327 nan 8.230 nan 0.000 0.492 61 V N 0.936 120.890 119.914 0.066 0.000 2.295 61 V HA -0.238 3.878 4.120 -0.007 0.000 0.246 61 V C 2.436 178.551 176.094 0.034 0.000 1.049 61 V CA 1.880 64.212 62.300 0.053 0.000 1.024 61 V CB -0.647 31.199 31.823 0.038 0.000 0.648 61 V HN 0.540 nan 8.190 nan 0.000 0.447 62 L N -0.355 120.884 121.223 0.027 0.000 2.013 62 L HA -0.266 4.070 4.340 -0.007 0.000 0.212 62 L C 2.650 179.531 176.870 0.018 0.000 1.073 62 L CA 1.985 56.836 54.840 0.018 0.000 0.753 62 L CB -0.501 41.567 42.059 0.016 0.000 0.890 62 L HN 0.419 nan 8.230 nan 0.000 0.432 63 E N -0.538 119.676 120.200 0.024 0.000 2.051 63 E HA -0.273 4.073 4.350 -0.007 0.000 0.192 63 E C 2.055 178.669 176.600 0.024 0.000 0.991 63 E CA 1.443 57.857 56.400 0.024 0.000 0.799 63 E CB -0.134 29.584 29.700 0.029 0.000 0.748 63 E HN 0.364 nan 8.360 nan 0.000 0.449 64 I N 0.898 121.488 120.570 0.033 0.000 2.500 64 I HA -0.086 4.079 4.170 -0.007 0.000 0.252 64 I C 2.080 178.205 176.117 0.015 0.000 1.142 64 I CA 0.863 62.184 61.300 0.035 0.000 1.451 64 I CB -0.273 37.762 38.000 0.058 0.000 1.093 64 I HN -0.018 nan 8.210 nan 0.000 0.430 65 A N 0.034 122.862 122.820 0.013 0.000 1.948 65 A HA -0.262 4.054 4.320 -0.007 0.000 0.220 65 A C 1.941 179.517 177.584 -0.013 0.000 1.177 65 A CA 2.152 54.190 52.037 0.001 0.000 0.636 65 A CB -0.966 18.036 19.000 0.004 0.000 0.815 65 A HN 0.477 nan 8.150 nan 0.000 0.449 66 D N -0.146 120.247 120.400 -0.011 0.000 2.265 66 D HA -0.043 4.593 4.640 -0.007 0.000 0.208 66 D C 1.844 178.120 176.300 -0.040 0.000 0.977 66 D CA 1.301 55.290 54.000 -0.018 0.000 0.871 66 D CB -0.215 40.580 40.800 -0.009 0.000 0.925 66 D HN 0.494 nan 8.370 nan 0.000 0.485 67 A N 0.085 122.870 122.820 -0.058 0.000 2.218 67 A HA 0.440 4.756 4.320 -0.007 0.000 0.209 67 A C 1.254 178.752 177.584 -0.143 0.000 1.168 67 A CA 0.838 52.799 52.037 -0.128 0.000 0.804 67 A CB -0.120 18.774 19.000 -0.177 0.000 0.834 67 A HN 0.201 nan 8.150 nan 0.000 0.482 68 A N -0.140 122.631 122.820 -0.083 0.000 2.610 68 A HA -0.084 4.232 4.320 -0.007 0.000 0.299 68 A C -1.655 175.885 177.584 -0.072 0.000 1.487 68 A CA 0.534 52.532 52.037 -0.065 0.000 0.743 68 A CB -2.052 16.912 19.000 -0.059 0.000 1.070 68 A HN 0.502 nan 8.150 nan 0.000 0.439 69 P HA 0.295 nan 4.420 nan 0.000 0.276 69 P C 0.776 178.067 177.300 -0.015 0.000 1.244 69 P CA -0.270 62.810 63.100 -0.033 0.000 0.801 69 P CB 0.635 32.337 31.700 0.004 0.000 1.006 70 E N -0.325 119.869 120.200 -0.010 0.000 2.107 70 E HA 0.023 4.369 4.350 -0.007 0.000 0.191 70 E C 0.125 176.727 176.600 0.004 0.000 0.982 70 E CA 0.951 57.348 56.400 -0.005 0.000 0.809 70 E CB 0.105 29.801 29.700 -0.005 0.000 0.756 70 E HN 0.262 nan 8.360 nan 0.000 0.459 71 V N 1.048 120.967 119.914 0.010 0.000 2.841 71 V HA 0.386 4.502 4.120 -0.007 0.000 0.310 71 V C -0.545 175.567 176.094 0.030 0.000 1.090 71 V CA -0.792 61.519 62.300 0.018 0.000 0.930 71 V CB 2.290 34.121 31.823 0.015 0.000 1.014 71 V HN 0.009 nan 8.190 nan 0.000 0.425 72 I N 3.939 124.535 120.570 0.044 0.000 2.362 72 I HA 0.398 4.564 4.170 -0.007 0.000 0.289 72 I C -0.901 175.265 176.117 0.082 0.000 0.994 72 I CA -0.685 60.654 61.300 0.066 0.000 1.158 72 I CB 1.836 39.879 38.000 0.072 0.000 1.315 72 I HN 0.444 nan 8.210 nan 0.000 0.451 73 L N 8.230 129.503 121.223 0.084 0.000 2.261 73 L HA 0.264 4.600 4.340 -0.007 0.000 0.289 73 L C -0.803 176.136 176.870 0.115 0.000 1.059 73 L CA -0.213 54.679 54.840 0.088 0.000 0.816 73 L CB 0.269 42.363 42.059 0.058 0.000 1.191 73 L HN 0.395 nan 8.230 nan 0.000 0.431 74 Y N 4.996 125.306 120.300 0.016 0.000 2.640 74 Y HA 0.403 4.949 4.550 -0.007 0.000 0.355 74 Y C 0.768 176.667 175.900 -0.002 0.000 1.088 74 Y CA -0.236 57.870 58.100 0.009 0.000 1.443 74 Y CB 0.557 39.023 38.460 0.011 0.000 1.224 74 Y HN 0.748 nan 8.280 nan 0.000 0.516 75 A N 5.601 128.266 122.820 -0.257 0.000 3.019 75 A HA 0.348 4.664 4.320 -0.007 0.000 0.262 75 A C -0.449 176.990 177.584 -0.242 0.000 1.509 75 A CA -0.318 51.613 52.037 -0.177 0.000 1.159 75 A CB -1.302 17.626 19.000 -0.119 0.000 1.042 75 A HN 0.624 nan 8.150 nan 0.000 0.641 76 C N -0.235 118.892 119.300 -0.288 0.000 2.456 76 C HA 0.555 5.011 4.460 -0.007 0.000 0.325 76 C C 1.299 176.240 174.990 -0.081 0.000 1.217 76 C CA -0.666 58.236 59.018 -0.194 0.000 1.687 76 C CB 1.504 29.102 27.740 -0.237 0.000 2.270 76 C HN 0.653 nan 8.230 nan 0.000 0.499 77 L N 2.374 123.550 121.223 -0.078 0.000 2.630 77 L HA 0.207 4.543 4.340 -0.007 0.000 0.180 77 L C 2.160 178.931 176.870 -0.165 0.000 1.221 77 L CA 1.558 56.339 54.840 -0.097 0.000 0.853 77 L CB -1.102 40.931 42.059 -0.042 0.000 1.172 77 L HN 0.545 nan 8.230 nan 0.000 0.508 78 V N 1.133 120.934 119.914 -0.189 0.000 2.594 78 V HA -0.154 3.962 4.120 -0.007 0.000 0.253 78 V C 2.710 178.661 176.094 -0.238 0.000 1.069 78 V CA 1.628 63.718 62.300 -0.349 0.000 1.082 78 V CB -0.309 31.076 31.823 -0.730 0.000 0.680 78 V HN 0.557 nan 8.190 nan 0.000 0.469 79 A N -0.939 121.794 122.820 -0.146 0.000 2.014 79 A HA -0.078 4.238 4.320 -0.007 0.000 0.218 79 A C 2.275 179.842 177.584 -0.028 0.000 1.163 79 A CA 1.778 53.770 52.037 -0.075 0.000 0.652 79 A CB -0.401 18.576 19.000 -0.038 0.000 0.808 79 A HN 0.412 nan 8.150 nan 0.000 0.449 80 V N -0.315 119.578 119.914 -0.034 0.000 2.323 80 V HA -0.218 3.898 4.120 -0.007 0.000 0.244 80 V C 2.527 178.543 176.094 -0.130 0.000 1.041 80 V CA 2.092 64.376 62.300 -0.027 0.000 1.025 80 V CB -0.548 31.268 31.823 -0.010 0.000 0.656 80 V HN 0.567 nan 8.190 nan 0.000 0.451 81 M N -0.877 118.544 119.600 -0.298 0.000 2.492 81 M HA -0.030 4.446 4.480 -0.007 0.000 0.262 81 M C 2.133 178.356 176.300 -0.129 0.000 1.090 81 M CA 0.773 55.803 55.300 -0.450 0.000 1.110 81 M CB -0.131 32.048 32.600 -0.702 0.000 1.407 81 M HN 0.267 nan 8.290 nan 0.000 0.470 82 V N 0.464 120.302 119.914 -0.127 0.000 2.867 82 V HA -0.128 3.987 4.120 -0.007 0.000 0.260 82 V C 1.991 178.082 176.094 -0.006 0.000 1.099 82 V CA 2.024 64.279 62.300 -0.074 0.000 1.122 82 V CB -0.660 31.104 31.823 -0.098 0.000 0.708 82 V HN 0.569 nan 8.190 nan 0.000 0.490 83 G N -1.008 107.807 108.800 0.026 0.000 2.813 83 G HA2 0.423 4.379 3.960 -0.007 0.000 0.209 83 G HA3 0.423 4.379 3.960 -0.007 0.000 0.209 83 G C 0.799 175.755 174.900 0.092 0.000 1.150 83 G CA 0.677 45.809 45.100 0.054 0.000 0.785 83 G HN 1.305 nan 8.290 nan 0.000 0.535 84 G N -0.690 108.204 108.800 0.156 0.000 2.661 84 G HA2 0.014 3.970 3.960 -0.007 0.000 0.685 84 G HA3 0.014 3.970 3.960 -0.007 0.000 0.685 84 G C -3.024 172.009 174.900 0.222 0.000 1.298 84 G CA -0.779 44.421 45.100 0.166 0.000 0.855 84 G HN 0.163 nan 8.290 nan 0.000 0.560 85 P HA 0.324 nan 4.420 nan 0.000 0.263 85 P C 1.207 178.388 177.300 -0.199 0.000 1.175 85 P CA 2.271 65.173 63.100 -0.330 0.000 0.761 85 P CB 0.529 32.105 31.700 -0.206 0.000 0.794 86 G N 2.714 111.321 108.800 -0.322 0.000 2.189 86 G HA2 -0.363 3.593 3.960 -0.007 0.000 0.267 86 G HA3 -0.363 3.593 3.960 -0.007 0.000 0.267 86 G C 1.172 176.135 174.900 0.106 0.000 0.975 86 G CA 0.743 45.831 45.100 -0.019 0.000 0.644 86 G HN 0.546 nan 8.290 nan 0.000 0.537 87 E N 0.835 121.196 120.200 0.270 0.000 2.171 87 E HA -0.203 4.143 4.350 -0.007 0.000 0.197 87 E C 2.156 178.858 176.600 0.169 0.000 0.997 87 E CA 2.003 58.533 56.400 0.217 0.000 0.810 87 E CB -0.381 29.465 29.700 0.242 0.000 0.738 87 E HN 0.854 nan 8.360 nan 0.000 0.467 88 H N -1.437 117.737 119.070 0.173 0.000 2.457 88 H HA -0.112 4.441 4.556 -0.006 0.000 0.294 88 H C 1.440 176.741 175.328 -0.044 0.000 1.064 88 H CA 1.556 57.618 56.048 0.025 0.000 1.330 88 H CB -0.369 29.398 29.762 0.009 0.000 1.395 88 H HN 0.344 nan 8.280 nan 0.000 0.541 89 H N 1.584 120.433 119.070 -0.368 0.000 2.326 89 H HA 0.031 4.583 4.556 -0.007 0.000 0.301 89 H C 2.467 177.724 175.328 -0.119 0.000 1.081 89 H CA 1.061 56.943 56.048 -0.278 0.000 1.334 89 H CB 0.068 29.650 29.762 -0.300 0.000 1.385 89 H HN 0.374 nan 8.280 nan 0.000 0.504 90 R N 0.166 120.689 120.500 0.038 0.000 2.103 90 R HA -0.110 4.226 4.340 -0.007 0.000 0.242 90 R C 2.477 178.759 176.300 -0.029 0.000 1.142 90 R CA 1.343 57.446 56.100 0.005 0.000 0.960 90 R CB -0.316 29.989 30.300 0.009 0.000 0.858 90 R HN 0.074 nan 8.270 nan 0.000 0.439 91 V N 1.157 121.044 119.914 -0.045 0.000 2.283 91 V HA -0.204 3.912 4.120 -0.007 0.000 0.243 91 V C 2.049 178.057 176.094 -0.143 0.000 1.039 91 V CA 1.781 64.000 62.300 -0.135 0.000 1.016 91 V CB -0.390 31.316 31.823 -0.196 0.000 0.650 91 V HN 0.347 nan 8.190 nan 0.000 0.449 92 E N 0.064 120.220 120.200 -0.072 0.000 2.085 92 E HA -0.206 4.140 4.350 -0.007 0.000 0.194 92 E C 2.404 178.990 176.600 -0.024 0.000 0.994 92 E CA 1.669 58.048 56.400 -0.034 0.000 0.801 92 E CB -0.266 29.454 29.700 0.034 0.000 0.743 92 E HN 0.476 nan 8.360 nan 0.000 0.453 93 S N 0.679 116.373 115.700 -0.010 0.000 2.353 93 S HA -0.210 4.256 4.470 -0.007 0.000 0.222 93 S C 2.170 176.755 174.600 -0.026 0.000 1.035 93 S CA 1.136 59.331 58.200 -0.009 0.000 1.025 93 S CB -0.299 62.898 63.200 -0.004 0.000 0.902 93 S HN 0.424 nan 8.310 nan 0.000 0.440 94 A N 0.865 123.659 122.820 -0.043 0.000 1.940 94 A HA -0.078 4.238 4.320 -0.007 0.000 0.219 94 A C 2.292 179.844 177.584 -0.053 0.000 1.176 94 A CA 1.660 53.667 52.037 -0.049 0.000 0.631 94 A CB -0.808 18.155 19.000 -0.061 0.000 0.814 94 A HN 0.373 nan 8.150 nan 0.000 0.446 95 V N -0.504 119.365 119.914 -0.075 0.000 2.548 95 V HA -0.145 3.971 4.120 -0.007 0.000 0.249 95 V C 2.950 179.028 176.094 -0.027 0.000 1.055 95 V CA 1.611 63.875 62.300 -0.061 0.000 1.065 95 V CB -1.055 30.715 31.823 -0.089 0.000 0.681 95 V HN 0.609 nan 8.190 nan 0.000 0.462 96 A N -0.085 122.723 122.820 -0.020 0.000 1.898 96 A HA -0.210 4.106 4.320 -0.007 0.000 0.216 96 A C 2.164 179.743 177.584 -0.007 0.000 1.181 96 A CA 1.766 53.800 52.037 -0.006 0.000 0.620 96 A CB -0.430 18.571 19.000 0.001 0.000 0.819 96 A HN 0.535 nan 8.150 nan 0.000 0.442 97 E N -0.704 119.489 120.200 -0.012 0.000 2.110 97 E HA -0.226 4.120 4.350 -0.007 0.000 0.193 97 E C 2.231 178.825 176.600 -0.010 0.000 0.988 97 E CA 1.443 57.836 56.400 -0.011 0.000 0.804 97 E CB -0.113 29.579 29.700 -0.014 0.000 0.745 97 E HN 0.768 nan 8.360 nan 0.000 0.458 98 Q N 0.183 119.976 119.800 -0.012 0.000 2.123 98 Q HA -0.144 4.192 4.340 -0.007 0.000 0.199 98 Q C 2.090 178.088 176.000 -0.004 0.000 0.966 98 Q CA 0.872 56.669 55.803 -0.009 0.000 0.845 98 Q CB 0.057 28.789 28.738 -0.011 0.000 0.907 98 Q HN 0.299 nan 8.270 nan 0.000 0.439 99 L N 0.229 121.450 121.223 -0.003 0.000 2.017 99 L HA -0.151 4.185 4.340 -0.007 0.000 0.208 99 L C 2.625 179.494 176.870 -0.002 0.000 1.073 99 L CA 1.152 55.992 54.840 -0.000 0.000 0.745 99 L CB -0.665 41.395 42.059 0.003 0.000 0.894 99 L HN 0.242 nan 8.230 nan 0.000 0.432 100 A N -0.247 122.571 122.820 -0.002 0.000 1.877 100 A HA -0.206 4.110 4.320 -0.007 0.000 0.216 100 A C 2.386 179.968 177.584 -0.003 0.000 1.186 100 A CA 2.355 54.390 52.037 -0.003 0.000 0.620 100 A CB -1.075 17.923 19.000 -0.003 0.000 0.822 100 A HN 0.385 nan 8.150 nan 0.000 0.443 101 T N -0.084 114.467 114.554 -0.004 0.000 2.685 101 T HA -0.141 4.205 4.350 -0.007 0.000 0.268 101 T C 1.767 176.465 174.700 -0.003 0.000 1.034 101 T CA 1.691 63.788 62.100 -0.004 0.000 1.149 101 T CB -0.604 68.262 68.868 -0.004 0.000 0.860 101 T HN 0.603 nan 8.240 nan 0.000 0.449 102 G N -0.347 108.451 108.800 -0.003 0.000 2.848 102 G HA2 0.350 4.306 3.960 -0.007 0.000 0.208 102 G HA3 0.350 4.306 3.960 -0.007 0.000 0.208 102 G C 1.093 175.992 174.900 -0.003 0.000 1.152 102 G CA 0.460 45.558 45.100 -0.002 0.000 0.789 102 G HN 0.877 nan 8.290 nan 0.000 0.531 103 G N -0.767 108.031 108.800 -0.004 0.000 2.141 103 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.231 103 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.231 103 G C 0.401 175.298 174.900 -0.005 0.000 0.984 103 G CA 0.577 45.675 45.100 -0.004 0.000 0.660 103 G HN 1.204 nan 8.290 nan 0.000 0.525 104 S N -0.830 114.867 115.700 -0.004 0.000 2.585 104 S HA 0.603 5.069 4.470 -0.007 0.000 0.277 104 S C 0.919 175.517 174.600 -0.004 0.000 1.241 104 S CA 0.098 58.294 58.200 -0.005 0.000 1.041 104 S CB 1.550 64.748 63.200 -0.004 0.000 0.987 104 S HN 0.336 nan 8.310 nan 0.000 0.512 105 Q N 1.715 121.511 119.800 -0.006 0.000 2.220 105 Q HA 0.321 4.657 4.340 -0.007 0.000 0.205 105 Q C 0.414 176.413 176.000 -0.001 0.000 0.865 105 Q CA -0.339 55.461 55.803 -0.004 0.000 0.960 105 Q CB 0.640 29.375 28.738 -0.006 0.000 1.097 105 Q HN 0.827 nan 8.270 nan 0.000 0.493 106 A N 1.021 123.841 122.820 0.000 0.000 2.498 106 A HA 0.203 4.519 4.320 -0.007 0.000 0.239 106 A C 0.001 177.591 177.584 0.010 0.000 1.068 106 A CA -0.060 51.980 52.037 0.005 0.000 0.766 106 A CB 0.206 19.211 19.000 0.008 0.000 1.003 106 A HN 0.348 nan 8.150 nan 0.000 0.497 107 L N 1.792 123.023 121.223 0.013 0.000 2.439 107 L HA 0.456 4.792 4.340 -0.007 0.000 0.261 107 L C -0.370 176.518 176.870 0.029 0.000 1.153 107 L CA -0.602 54.250 54.840 0.019 0.000 0.808 107 L CB 1.084 43.154 42.059 0.018 0.000 1.126 107 L HN 0.428 nan 8.230 nan 0.000 0.460 108 V N 2.184 122.118 119.914 0.035 0.000 2.531 108 V HA 0.606 4.722 4.120 -0.007 0.000 0.301 108 V C -0.243 175.886 176.094 0.059 0.000 1.034 108 V CA -0.792 61.535 62.300 0.045 0.000 0.865 108 V CB 1.642 33.485 31.823 0.033 0.000 0.995 108 V HN 0.684 nan 8.190 nan 0.000 0.424 109 R N 2.252 122.797 120.500 0.074 0.000 2.774 109 R HA 0.806 5.142 4.340 -0.007 0.000 0.272 109 R C -0.703 175.664 176.300 0.112 0.000 1.000 109 R CA -0.597 55.553 56.100 0.083 0.000 0.906 109 R CB 2.401 32.739 30.300 0.064 0.000 1.227 109 R HN 0.866 nan 8.270 nan 0.000 0.468 110 S N -1.308 114.457 115.700 0.107 0.000 2.632 110 S HA 0.382 4.848 4.470 -0.007 0.000 0.289 110 S C 0.449 175.081 174.600 0.053 0.000 1.115 110 S CA -0.687 57.595 58.200 0.136 0.000 0.889 110 S CB 2.038 65.351 63.200 0.187 0.000 1.116 110 S HN 0.391 nan 8.310 nan 0.000 0.486 111 S N 0.637 116.357 115.700 0.035 0.000 2.387 111 S HA 0.034 4.500 4.470 -0.007 0.000 0.226 111 S C 2.218 176.777 174.600 -0.068 0.000 1.026 111 S CA 1.063 59.252 58.200 -0.019 0.000 0.972 111 S CB -0.909 62.270 63.200 -0.035 0.000 0.814 111 S HN 0.903 nan 8.310 nan 0.000 0.477 112 A N 1.740 124.504 122.820 -0.094 0.000 1.865 112 A HA -0.011 4.305 4.320 -0.007 0.000 0.217 112 A C 2.338 179.735 177.584 -0.311 0.000 1.191 112 A CA 1.935 53.851 52.037 -0.203 0.000 0.623 112 A CB -1.591 17.277 19.000 -0.220 0.000 0.826 112 A HN 0.512 nan 8.150 nan 0.000 0.444 113 G N -0.606 107.979 108.800 -0.358 0.000 2.459 113 G HA2 -0.047 3.909 3.960 -0.007 0.000 0.217 113 G HA3 -0.047 3.909 3.960 -0.007 0.000 0.217 113 G C 1.808 176.607 174.900 -0.169 0.000 1.183 113 G CA 1.808 46.627 45.100 -0.468 0.000 0.776 113 G HN 0.926 nan 8.290 nan 0.000 0.552 114 A N 0.340 123.124 122.820 -0.060 0.000 1.917 114 A HA -0.053 4.263 4.320 -0.007 0.000 0.219 114 A C 2.392 179.971 177.584 -0.008 0.000 1.182 114 A CA 1.922 53.966 52.037 0.012 0.000 0.633 114 A CB -0.478 18.539 19.000 0.029 0.000 0.819 114 A HN 0.488 nan 8.150 nan 0.000 0.448 115 L N -0.190 120.996 121.223 -0.062 0.000 1.994 115 L HA -0.113 4.223 4.340 -0.007 0.000 0.208 115 L C 2.442 179.261 176.870 -0.085 0.000 1.071 115 L CA 2.098 56.886 54.840 -0.086 0.000 0.745 115 L CB -0.594 41.402 42.059 -0.105 0.000 0.892 115 L HN 0.160 nan 8.230 nan 0.000 0.431 116 V N 0.013 119.901 119.914 -0.044 0.000 2.282 116 V HA -0.350 3.765 4.120 -0.007 0.000 0.249 116 V C 2.616 178.790 176.094 0.134 0.000 1.057 116 V CA 2.201 64.562 62.300 0.103 0.000 1.032 116 V CB -0.810 31.105 31.823 0.153 0.000 0.645 116 V HN 0.630 nan 8.190 nan 0.000 0.447 117 E N 0.115 120.368 120.200 0.088 0.000 2.118 117 E HA -0.202 4.144 4.350 -0.007 0.000 0.195 117 E C 2.231 178.862 176.600 0.052 0.000 0.992 117 E CA 1.413 57.890 56.400 0.128 0.000 0.804 117 E CB -0.357 29.444 29.700 0.169 0.000 0.741 117 E HN 0.620 nan 8.360 nan 0.000 0.458 118 G N 0.982 109.757 108.800 -0.043 0.000 2.394 118 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.214 118 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.214 118 G C 1.582 176.366 174.900 -0.193 0.000 1.176 118 G CA 0.386 45.350 45.100 -0.226 0.000 0.786 118 G HN 0.182 nan 8.290 nan 0.000 0.533 119 L N -0.151 120.991 121.223 -0.136 0.000 2.046 119 L HA -0.051 4.285 4.340 -0.007 0.000 0.208 119 L C 3.147 180.048 176.870 0.051 0.000 1.077 119 L CA 1.000 55.755 54.840 -0.141 0.000 0.747 119 L CB -0.269 41.501 42.059 -0.481 0.000 0.896 119 L HN 0.149 nan 8.230 nan 0.000 0.432 120 R N -0.348 120.246 120.500 0.158 0.000 2.148 120 R HA -0.060 4.275 4.340 -0.007 0.000 0.223 120 R C 2.396 178.738 176.300 0.070 0.000 1.088 120 R CA 0.979 57.184 56.100 0.175 0.000 0.985 120 R CB -0.360 30.053 30.300 0.189 0.000 0.880 120 R HN 0.330 nan 8.270 nan 0.000 0.451 121 A N 0.890 123.700 122.820 -0.017 0.000 1.978 121 A HA -0.127 4.189 4.320 -0.007 0.000 0.220 121 A C 1.640 179.191 177.584 -0.056 0.000 1.170 121 A CA 1.218 53.210 52.037 -0.074 0.000 0.636 121 A CB -0.102 18.654 19.000 -0.406 0.000 0.810 121 A HN 0.099 nan 8.150 nan 0.000 0.448 122 L N 0.006 121.192 121.223 -0.062 0.000 2.611 122 L HA 0.124 4.459 4.340 -0.007 0.000 0.229 122 L C -0.089 176.790 176.870 0.016 0.000 1.137 122 L CA 0.395 55.215 54.840 -0.034 0.000 0.901 122 L CB -0.696 41.326 42.059 -0.062 0.000 1.098 122 L HN 0.396 nan 8.230 nan 0.000 0.456 123 D N -0.558 119.869 120.400 0.046 0.000 2.811 123 D HA -0.219 4.417 4.640 -0.007 0.000 0.231 123 D C 0.700 177.056 176.300 0.093 0.000 1.157 123 D CA 0.934 54.976 54.000 0.070 0.000 0.716 123 D CB -0.859 39.970 40.800 0.048 0.000 1.077 123 D HN 0.385 nan 8.370 nan 0.000 0.428 124 A N 0.213 123.104 122.820 0.119 0.000 2.488 124 A HA 0.234 4.550 4.320 -0.007 0.000 0.249 124 A C 1.314 179.064 177.584 0.276 0.000 1.083 124 A CA 0.415 52.533 52.037 0.136 0.000 0.768 124 A CB 1.120 20.143 19.000 0.039 0.000 1.017 124 A HN 0.151 nan 8.150 nan 0.000 0.496 125 Q N 2.154 122.075 119.800 0.201 0.000 2.481 125 Q HA 0.099 4.435 4.340 -0.007 0.000 0.219 125 Q C 0.290 176.427 176.000 0.228 0.000 0.920 125 Q CA 1.002 56.940 55.803 0.226 0.000 0.915 125 Q CB 0.239 29.037 28.738 0.101 0.000 1.057 125 Q HN 0.733 nan 8.270 nan 0.000 0.581 126 R N 0.946 121.524 120.500 0.130 0.000 2.210 126 R HA 0.467 4.803 4.340 -0.007 0.000 0.338 126 R C -1.040 175.293 176.300 0.056 0.000 1.062 126 R CA -0.295 55.860 56.100 0.091 0.000 0.902 126 R CB 1.254 31.586 30.300 0.054 0.000 1.050 126 R HN 0.006 nan 8.270 nan 0.000 0.461 127 V N 1.914 121.860 119.914 0.053 0.000 2.604 127 V HA 0.660 4.776 4.120 -0.007 0.000 0.305 127 V C -0.060 176.041 176.094 0.011 0.000 1.043 127 V CA -0.954 61.337 62.300 -0.015 0.000 0.888 127 V CB 1.830 33.582 31.823 -0.118 0.000 0.995 127 V HN 0.879 nan 8.190 nan 0.000 0.429 128 A N 4.936 127.746 122.820 -0.016 0.000 2.356 128 A HA 1.000 5.316 4.320 -0.007 0.000 0.323 128 A C -1.082 176.505 177.584 0.005 0.000 1.119 128 A CA -0.632 51.412 52.037 0.012 0.000 0.790 128 A CB 1.257 20.236 19.000 -0.036 0.000 1.273 128 A HN 0.792 nan 8.150 nan 0.000 0.452 129 L N 1.222 122.488 121.223 0.073 0.000 2.408 129 L HA 0.654 4.990 4.340 -0.007 0.000 0.268 129 L C -0.973 175.948 176.870 0.086 0.000 0.986 129 L CA -1.019 53.858 54.840 0.063 0.000 0.820 129 L CB 2.072 44.175 42.059 0.073 0.000 1.303 129 L HN 0.386 nan 8.230 nan 0.000 0.411 130 V N 0.760 120.689 119.914 0.025 0.000 2.459 130 V HA 0.761 4.877 4.120 -0.007 0.000 0.295 130 V C 0.105 176.168 176.094 -0.053 0.000 1.029 130 V CA -0.337 61.971 62.300 0.013 0.000 0.874 130 V CB 1.727 33.547 31.823 -0.004 0.000 0.985 130 V HN 0.943 nan 8.190 nan 0.000 0.438 131 T N 1.882 116.385 114.554 -0.085 0.000 2.900 131 T HA 0.559 4.905 4.350 -0.007 0.000 0.303 131 T C -2.515 171.990 174.700 -0.325 0.000 1.142 131 T CA -1.775 60.138 62.100 -0.312 0.000 1.007 131 T CB 2.802 71.469 68.868 -0.336 0.000 1.156 131 T HN 0.410 nan 8.240 nan 0.000 0.490 132 P HA 0.153 nan 4.420 nan 0.000 0.251 132 P C -0.183 177.022 177.300 -0.159 0.000 1.223 132 P CA -0.054 62.876 63.100 -0.283 0.000 0.796 132 P CB -0.143 31.406 31.700 -0.252 0.000 1.068 133 Y N 0.181 120.488 120.300 0.011 0.000 2.385 133 Y HA 0.132 4.678 4.550 -0.006 0.000 0.346 133 Y C 1.828 177.744 175.900 0.025 0.000 1.270 133 Y CA -0.779 57.321 58.100 0.001 0.000 1.472 133 Y CB -0.459 37.982 38.460 -0.032 0.000 1.354 133 Y HN -0.166 nan 8.280 nan 0.000 0.611 134 M N 1.408 121.130 119.600 0.202 0.000 2.245 134 M HA 0.075 4.550 4.480 -0.007 0.000 0.330 134 M C 1.373 177.754 176.300 0.135 0.000 1.098 134 M CA 0.306 55.684 55.300 0.131 0.000 1.172 134 M CB 0.255 32.905 32.600 0.084 0.000 1.467 134 M HN 0.705 nan 8.290 nan 0.000 0.454 135 R N 1.448 122.030 120.500 0.137 0.000 2.091 135 R HA -0.143 4.193 4.340 -0.007 0.000 0.238 135 R C -0.745 175.605 176.300 0.083 0.000 1.136 135 R CA 1.398 57.601 56.100 0.171 0.000 0.959 135 R CB -1.693 28.738 30.300 0.218 0.000 0.856 135 R HN 0.546 nan 8.270 nan 0.000 0.437 136 P HA -0.123 nan 4.420 nan 0.000 0.216 136 P C 1.139 178.413 177.300 -0.044 0.000 1.150 136 P CA 0.994 64.100 63.100 0.010 0.000 0.837 136 P CB 0.042 31.750 31.700 0.014 0.000 0.786 137 L N -0.888 120.303 121.223 -0.054 0.000 2.156 137 L HA 0.001 4.337 4.340 -0.007 0.000 0.208 137 L C 2.357 179.115 176.870 -0.186 0.000 1.095 137 L CA 1.522 56.274 54.840 -0.146 0.000 0.770 137 L CB -1.936 40.003 42.059 -0.199 0.000 0.914 137 L HN -0.097 nan 8.230 nan 0.000 0.439 138 A N -1.011 121.756 122.820 -0.089 0.000 1.929 138 A HA -0.117 4.199 4.320 -0.007 0.000 0.216 138 A C 2.117 179.417 177.584 -0.473 0.000 1.176 138 A CA 0.966 52.894 52.037 -0.182 0.000 0.628 138 A CB -0.270 18.641 19.000 -0.148 0.000 0.816 138 A HN 0.383 nan 8.150 nan 0.000 0.444 139 E N 0.479 120.461 120.200 -0.364 0.000 2.160 139 E HA -0.181 4.165 4.350 -0.007 0.000 0.195 139 E C 1.726 178.217 176.600 -0.183 0.000 0.991 139 E CA 0.934 57.163 56.400 -0.285 0.000 0.810 139 E CB -0.238 29.412 29.700 -0.085 0.000 0.742 139 E HN 0.463 nan 8.360 nan 0.000 0.466 140 K N 0.674 120.988 120.400 -0.143 0.000 2.025 140 K HA -0.064 4.252 4.320 -0.007 0.000 0.207 140 K C 2.353 178.916 176.600 -0.062 0.000 1.049 140 K CA 0.623 56.860 56.287 -0.082 0.000 0.933 140 K CB -0.536 31.908 32.500 -0.094 0.000 0.714 140 K HN 0.031 nan 8.250 nan 0.000 0.438 141 V N 1.373 121.204 119.914 -0.139 0.000 2.295 141 V HA -0.222 3.894 4.120 -0.007 0.000 0.246 141 V C 2.566 178.629 176.094 -0.052 0.000 1.049 141 V CA 1.457 63.694 62.300 -0.106 0.000 1.024 141 V CB -0.517 31.236 31.823 -0.116 0.000 0.648 141 V HN -0.020 nan 8.190 nan 0.000 0.447 142 V N 0.465 120.267 119.914 -0.185 0.000 2.252 142 V HA -0.333 3.783 4.120 -0.007 0.000 0.249 142 V C 2.755 178.839 176.094 -0.018 0.000 1.056 142 V CA 2.330 64.525 62.300 -0.174 0.000 1.022 142 V CB -1.285 30.298 31.823 -0.400 0.000 0.641 142 V HN 0.581 nan 8.190 nan 0.000 0.445 143 A N -1.571 121.243 122.820 -0.011 0.000 1.978 143 A HA -0.291 4.025 4.320 -0.007 0.000 0.220 143 A C 2.138 179.771 177.584 0.082 0.000 1.170 143 A CA 2.258 54.316 52.037 0.035 0.000 0.636 143 A CB -0.740 18.274 19.000 0.022 0.000 0.810 143 A HN 0.700 nan 8.150 nan 0.000 0.448 144 Y N -0.319 119.977 120.300 -0.006 0.000 2.206 144 Y HA -0.086 4.460 4.550 -0.007 0.000 0.292 144 Y C 1.971 177.920 175.900 0.082 0.000 1.123 144 Y CA 1.162 59.279 58.100 0.030 0.000 1.142 144 Y CB -0.002 38.464 38.460 0.011 0.000 1.006 144 Y HN 0.185 nan 8.280 nan 0.000 0.518 145 L N 0.793 122.221 121.223 0.341 0.000 2.131 145 L HA -0.192 4.143 4.340 -0.007 0.000 0.210 145 L C 2.173 179.229 176.870 0.311 0.000 1.092 145 L CA 1.663 56.723 54.840 0.367 0.000 0.759 145 L CB -1.350 40.855 42.059 0.243 0.000 0.903 145 L HN 0.373 nan 8.230 nan 0.000 0.435 146 E N -0.513 119.786 120.200 0.164 0.000 2.106 146 E HA -0.159 4.187 4.350 -0.007 0.000 0.192 146 E C 2.228 178.838 176.600 0.017 0.000 0.984 146 E CA 1.088 57.545 56.400 0.095 0.000 0.806 146 E CB -0.020 29.720 29.700 0.068 0.000 0.750 146 E HN 0.466 nan 8.360 nan 0.000 0.458 147 A N 1.218 124.026 122.820 -0.019 0.000 2.015 147 A HA -0.155 4.161 4.320 -0.007 0.000 0.219 147 A C 1.752 179.269 177.584 -0.112 0.000 1.163 147 A CA 1.027 53.010 52.037 -0.090 0.000 0.646 147 A CB -0.125 18.777 19.000 -0.163 0.000 0.806 147 A HN 0.059 nan 8.150 nan 0.000 0.448 148 E N -1.215 118.934 120.200 -0.084 0.000 2.502 148 E HA 0.134 4.480 4.350 -0.007 0.000 0.194 148 E C 1.240 177.625 176.600 -0.358 0.000 1.062 148 E CA 0.725 57.057 56.400 -0.113 0.000 0.867 148 E CB -0.088 29.673 29.700 0.102 0.000 0.888 148 E HN 0.799 nan 8.360 nan 0.000 0.510 149 G N 0.839 109.464 108.800 -0.292 0.000 2.163 149 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.213 149 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.213 149 G C 0.021 174.687 174.900 -0.389 0.000 0.991 149 G CA -0.224 44.673 45.100 -0.339 0.000 0.653 149 G HN 0.167 nan 8.290 nan 0.000 0.518 150 F N 1.270 121.232 119.950 0.019 0.000 2.371 150 F HA 0.613 5.136 4.527 -0.006 0.000 0.329 150 F C 1.026 176.841 175.800 0.025 0.000 1.107 150 F CA -0.330 57.683 58.000 0.022 0.000 1.137 150 F CB 1.379 40.394 39.000 0.026 0.000 1.214 150 F HN -0.096 nan 8.300 nan 0.000 0.536 151 T N 4.282 118.964 114.554 0.214 0.000 2.744 151 T HA 0.380 4.726 4.350 -0.007 0.000 0.291 151 T C -0.024 174.767 174.700 0.151 0.000 0.957 151 T CA -0.412 61.773 62.100 0.141 0.000 1.002 151 T CB 0.254 69.180 68.868 0.096 0.000 0.919 151 T HN 0.201 nan 8.240 nan 0.000 0.468 152 I N 4.471 125.128 120.570 0.146 0.000 2.281 152 I HA 0.131 4.297 4.170 -0.007 0.000 0.293 152 I C 1.718 177.933 176.117 0.164 0.000 1.085 152 I CA -0.081 61.310 61.300 0.153 0.000 1.257 152 I CB 0.433 38.530 38.000 0.162 0.000 1.430 152 I HN 0.727 nan 8.210 nan 0.000 0.489 153 S N 3.385 119.154 115.700 0.115 0.000 2.428 153 S HA 0.002 4.468 4.470 -0.007 0.000 0.230 153 S C 0.520 175.162 174.600 0.069 0.000 1.014 153 S CA 0.316 58.562 58.200 0.078 0.000 0.957 153 S CB 0.220 63.443 63.200 0.038 0.000 0.784 153 S HN 0.675 nan 8.310 nan 0.000 0.499 154 D N -0.741 119.719 120.400 0.099 0.000 2.685 154 D HA 0.454 5.090 4.640 -0.007 0.000 0.236 154 D C -1.792 174.591 176.300 0.137 0.000 1.233 154 D CA -0.617 53.390 54.000 0.012 0.000 0.760 154 D CB 1.461 42.222 40.800 -0.065 0.000 1.410 154 D HN 0.374 nan 8.370 nan 0.000 0.439 155 W N 1.530 122.815 121.300 -0.025 0.000 3.066 155 W HA 0.664 5.319 4.660 -0.007 0.000 0.330 155 W C -1.425 175.081 176.519 -0.022 0.000 1.253 155 W CA -0.786 56.544 57.345 -0.025 0.000 1.187 155 W CB 0.788 30.245 29.460 -0.005 0.000 1.434 155 W HN 0.212 nan 8.180 nan 0.000 0.572 156 R N 1.332 121.983 120.500 0.251 0.000 2.628 156 R HA 0.688 5.024 4.340 -0.007 0.000 0.288 156 R C -1.022 175.447 176.300 0.282 0.000 0.980 156 R CA -0.806 55.376 56.100 0.136 0.000 0.891 156 R CB 2.165 32.478 30.300 0.022 0.000 1.188 156 R HN 0.627 nan 8.270 nan 0.000 0.450 157 A N 3.689 126.676 122.820 0.278 0.000 2.311 157 A HA 0.415 4.731 4.320 -0.007 0.000 0.306 157 A C 0.822 178.475 177.584 0.116 0.000 1.189 157 A CA -0.582 51.601 52.037 0.243 0.000 0.791 157 A CB 0.593 19.840 19.000 0.411 0.000 1.172 157 A HN 0.741 nan 8.150 nan 0.000 0.481 158 L N 1.097 122.349 121.223 0.047 0.000 2.418 158 L HA 0.085 4.421 4.340 -0.007 0.000 0.218 158 L C 0.423 177.314 176.870 0.033 0.000 1.125 158 L CA 0.501 55.355 54.840 0.023 0.000 0.835 158 L CB -0.333 41.719 42.059 -0.011 0.000 0.953 158 L HN 0.882 nan 8.230 nan 0.000 0.454 159 E N -0.200 120.032 120.200 0.054 0.000 2.442 159 E HA -0.153 4.193 4.350 -0.007 0.000 0.256 159 E C -0.673 175.956 176.600 0.048 0.000 1.095 159 E CA -0.074 56.366 56.400 0.067 0.000 0.747 159 E CB -1.607 28.133 29.700 0.066 0.000 1.310 159 E HN 0.167 nan 8.360 nan 0.000 0.396 160 V N 0.478 120.415 119.914 0.038 0.000 2.294 160 V HA 0.374 4.490 4.120 -0.007 0.000 0.272 160 V C 1.137 177.261 176.094 0.050 0.000 1.027 160 V CA 0.635 62.954 62.300 0.031 0.000 0.823 160 V CB 1.175 33.004 31.823 0.010 0.000 1.030 160 V HN 0.426 nan 8.190 nan 0.000 0.457 161 A N 3.277 126.128 122.820 0.053 0.000 1.975 161 A HA 0.012 4.328 4.320 -0.007 0.000 0.215 161 A C 1.069 178.686 177.584 0.055 0.000 1.170 161 A CA 0.469 52.543 52.037 0.061 0.000 0.656 161 A CB -0.212 18.820 19.000 0.052 0.000 0.821 161 A HN 0.794 nan 8.150 nan 0.000 0.449 162 D N -0.524 119.904 120.400 0.045 0.000 2.358 162 D HA 0.103 4.739 4.640 -0.007 0.000 0.258 162 D C 0.943 177.270 176.300 0.045 0.000 1.223 162 D CA 0.063 54.092 54.000 0.047 0.000 0.886 162 D CB 0.428 41.249 40.800 0.036 0.000 1.120 162 D HN 0.221 nan 8.370 nan 0.000 0.482 163 N N 2.230 120.961 118.700 0.052 0.000 2.244 163 N HA -0.145 4.591 4.740 -0.007 0.000 0.183 163 N C 1.300 176.826 175.510 0.027 0.000 1.016 163 N CA 1.269 54.342 53.050 0.038 0.000 0.866 163 N CB 0.195 38.700 38.487 0.029 0.000 0.980 163 N HN 0.389 nan 8.380 nan 0.000 0.430 164 T N 0.363 114.938 114.554 0.036 0.000 2.746 164 T HA -0.158 4.188 4.350 -0.007 0.000 0.267 164 T C 1.479 176.186 174.700 0.012 0.000 1.039 164 T CA 1.628 63.743 62.100 0.025 0.000 1.142 164 T CB -0.260 68.627 68.868 0.032 0.000 0.866 164 T HN 0.623 nan 8.240 nan 0.000 0.444 165 E N 1.077 121.285 120.200 0.013 0.000 2.158 165 E HA -0.048 4.298 4.350 -0.007 0.000 0.191 165 E C 2.099 178.699 176.600 -0.001 0.000 0.982 165 E CA 0.740 57.143 56.400 0.005 0.000 0.823 165 E CB -0.626 29.078 29.700 0.006 0.000 0.766 165 E HN 0.266 nan 8.360 nan 0.000 0.468 166 V N 2.091 122.006 119.914 0.001 0.000 2.313 166 V HA -0.292 3.824 4.120 -0.007 0.000 0.253 166 V C 2.581 178.662 176.094 -0.021 0.000 1.070 166 V CA 2.138 64.430 62.300 -0.013 0.000 1.057 166 V CB -1.231 30.587 31.823 -0.009 0.000 0.653 166 V HN 0.587 nan 8.190 nan 0.000 0.450 167 G N -1.823 106.968 108.800 -0.014 0.000 2.498 167 G HA2 -0.228 3.727 3.960 -0.007 0.000 0.219 167 G HA3 -0.228 3.727 3.960 -0.007 0.000 0.219 167 G C 1.134 176.023 174.900 -0.019 0.000 1.119 167 G CA 1.161 46.250 45.100 -0.019 0.000 0.766 167 G HN 0.609 nan 8.290 nan 0.000 0.552 168 C N 0.785 120.075 119.300 -0.015 0.000 2.668 168 C HA 0.467 4.923 4.460 -0.007 0.000 0.301 168 C C 0.751 175.731 174.990 -0.016 0.000 1.351 168 C CA -1.283 57.726 59.018 -0.015 0.000 1.757 168 C CB -1.283 26.451 27.740 -0.010 0.000 2.179 168 C HN 0.279 nan 8.230 nan 0.000 0.586 169 I N 3.502 124.060 120.570 -0.020 0.000 2.421 169 I HA 0.153 4.319 4.170 -0.007 0.000 0.291 169 I C -1.970 174.135 176.117 -0.021 0.000 1.089 169 I CA -1.144 60.144 61.300 -0.021 0.000 1.354 169 I CB 0.512 38.495 38.000 -0.029 0.000 1.413 169 I HN 0.011 nan 8.210 nan 0.000 0.513 170 P HA 0.018 nan 4.420 nan 0.000 0.268 170 P C 0.984 178.275 177.300 -0.015 0.000 1.208 170 P CA -0.039 63.052 63.100 -0.016 0.000 0.777 170 P CB 0.728 32.421 31.700 -0.013 0.000 0.875 171 G N 1.233 110.024 108.800 -0.016 0.000 2.408 171 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.217 171 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.217 171 G C 1.403 176.298 174.900 -0.009 0.000 1.150 171 G CA 0.546 45.638 45.100 -0.014 0.000 0.776 171 G HN 0.506 nan 8.290 nan 0.000 0.542 172 E N 0.704 120.897 120.200 -0.011 0.000 2.118 172 E HA -0.204 4.142 4.350 -0.007 0.000 0.195 172 E C 2.380 178.979 176.600 -0.001 0.000 0.992 172 E CA 1.721 58.117 56.400 -0.007 0.000 0.804 172 E CB -0.475 29.219 29.700 -0.010 0.000 0.741 172 E HN 0.632 nan 8.360 nan 0.000 0.458 173 Q N -0.560 119.238 119.800 -0.004 0.000 2.119 173 Q HA -0.094 4.242 4.340 -0.007 0.000 0.201 173 Q C 2.064 178.065 176.000 0.002 0.000 0.972 173 Q CA 1.725 57.527 55.803 -0.002 0.000 0.847 173 Q CB 0.070 28.804 28.738 -0.007 0.000 0.903 173 Q HN 0.261 nan 8.270 nan 0.000 0.433 174 V N 0.432 120.347 119.914 0.001 0.000 2.379 174 V HA -0.229 3.886 4.120 -0.007 0.000 0.245 174 V C 2.349 178.463 176.094 0.034 0.000 1.044 174 V CA 1.318 63.623 62.300 0.007 0.000 1.036 174 V CB -0.398 31.422 31.823 -0.004 0.000 0.664 174 V HN 0.478 nan 8.190 nan 0.000 0.453 175 M N -0.028 119.592 119.600 0.033 0.000 2.213 175 M HA -0.084 4.392 4.480 -0.007 0.000 0.263 175 M C 2.309 178.653 176.300 0.075 0.000 1.062 175 M CA 2.004 57.339 55.300 0.057 0.000 1.105 175 M CB -1.393 31.215 32.600 0.013 0.000 1.385 175 M HN 0.408 nan 8.290 nan 0.000 0.417 176 A N -0.347 122.498 122.820 0.042 0.000 1.968 176 A HA 0.127 4.443 4.320 -0.007 0.000 0.217 176 A C 2.375 179.982 177.584 0.038 0.000 1.169 176 A CA 1.626 53.686 52.037 0.038 0.000 0.638 176 A CB -0.637 18.373 19.000 0.017 0.000 0.812 176 A HN 0.451 nan 8.150 nan 0.000 0.446 177 A N -0.092 122.747 122.820 0.032 0.000 1.897 177 A HA 0.282 4.598 4.320 -0.007 0.000 0.215 177 A C 2.454 180.050 177.584 0.020 0.000 1.181 177 A CA 1.618 53.666 52.037 0.017 0.000 0.620 177 A CB -0.922 18.084 19.000 0.010 0.000 0.821 177 A HN 0.973 nan 8.150 nan 0.000 0.443 178 A N -0.115 122.741 122.820 0.059 0.000 1.972 178 A HA -0.161 4.154 4.320 -0.007 0.000 0.219 178 A C 2.189 179.823 177.584 0.084 0.000 1.169 178 A CA 1.533 53.608 52.037 0.064 0.000 0.635 178 A CB -0.415 18.727 19.000 0.237 0.000 0.810 178 A HN 0.534 nan 8.150 nan 0.000 0.446 179 R N -0.244 120.373 120.500 0.195 0.000 2.236 179 R HA -0.026 4.310 4.340 -0.007 0.000 0.208 179 R C 2.157 178.496 176.300 0.065 0.000 1.036 179 R CA 1.089 57.313 56.100 0.207 0.000 1.001 179 R CB -0.113 30.296 30.300 0.182 0.000 0.896 179 R HN 0.654 nan 8.270 nan 0.000 0.464 180 S N -0.078 115.631 115.700 0.015 0.000 2.548 180 S HA 0.119 4.585 4.470 -0.007 0.000 0.215 180 S C 0.714 175.279 174.600 -0.058 0.000 0.976 180 S CA -0.297 57.891 58.200 -0.020 0.000 0.908 180 S CB 0.083 63.269 63.200 -0.023 0.000 0.781 180 S HN 0.048 nan 8.310 nan 0.000 0.519 181 L N 2.372 123.543 121.223 -0.086 0.000 2.417 181 L HA 0.361 4.697 4.340 -0.007 0.000 0.268 181 L C 0.210 177.009 176.870 -0.118 0.000 1.158 181 L CA -0.580 54.189 54.840 -0.119 0.000 0.819 181 L CB 0.313 42.281 42.059 -0.153 0.000 1.112 181 L HN 0.136 nan 8.230 nan 0.000 0.458 182 D N 2.698 123.038 120.400 -0.100 0.000 2.358 182 D HA 0.128 4.764 4.640 -0.007 0.000 0.258 182 D C 0.296 176.537 176.300 -0.098 0.000 1.223 182 D CA 0.355 54.305 54.000 -0.083 0.000 0.886 182 D CB 0.787 41.548 40.800 -0.065 0.000 1.120 182 D HN 0.360 nan 8.370 nan 0.000 0.482 183 L N 2.509 123.667 121.223 -0.108 0.000 2.808 183 L HA 0.105 4.441 4.340 -0.007 0.000 0.246 183 L C 0.658 177.486 176.870 -0.069 0.000 1.153 183 L CA -0.230 54.532 54.840 -0.130 0.000 0.956 183 L CB 0.103 42.024 42.059 -0.230 0.000 1.270 183 L HN 0.336 nan 8.230 nan 0.000 0.528 184 S N -0.016 115.658 115.700 -0.043 0.000 2.533 184 S HA 0.052 4.518 4.470 -0.007 0.000 0.282 184 S C 0.822 175.412 174.600 -0.015 0.000 1.304 184 S CA -0.288 57.900 58.200 -0.021 0.000 1.063 184 S CB 1.071 64.262 63.200 -0.014 0.000 0.881 184 S HN 0.340 nan 8.310 nan 0.000 0.493 185 E N -0.867 119.329 120.200 -0.006 0.000 3.799 185 E HA -0.163 4.183 4.350 -0.007 0.000 0.320 185 E C -0.300 176.301 176.600 0.002 0.000 0.760 185 E CA 0.917 57.318 56.400 0.002 0.000 1.153 185 E CB -2.008 27.696 29.700 0.006 0.000 1.589 185 E HN 0.657 nan 8.360 nan 0.000 0.448 186 V N 2.362 122.269 119.914 -0.011 0.000 2.572 186 V HA -0.029 4.087 4.120 -0.007 0.000 0.291 186 V C 1.542 177.632 176.094 -0.008 0.000 1.039 186 V CA 0.617 62.908 62.300 -0.015 0.000 1.055 186 V CB 1.175 32.968 31.823 -0.049 0.000 0.969 186 V HN 0.046 nan 8.190 nan 0.000 0.482 187 D N 3.124 123.526 120.400 0.004 0.000 2.183 187 D HA 0.212 4.848 4.640 -0.007 0.000 0.205 187 D C 0.602 176.897 176.300 -0.009 0.000 0.962 187 D CA 1.241 55.246 54.000 0.008 0.000 0.849 187 D CB 0.518 41.337 40.800 0.031 0.000 0.978 187 D HN 0.660 nan 8.370 nan 0.000 0.488 188 A N 0.012 122.813 122.820 -0.031 0.000 2.594 188 A HA 0.563 4.879 4.320 -0.007 0.000 0.295 188 A C -1.702 175.841 177.584 -0.068 0.000 1.071 188 A CA -0.602 51.405 52.037 -0.049 0.000 0.685 188 A CB 1.406 20.363 19.000 -0.071 0.000 1.285 188 A HN 0.094 nan 8.150 nan 0.000 0.405 189 L N 2.405 123.592 121.223 -0.059 0.000 2.298 189 L HA 0.521 4.857 4.340 -0.007 0.000 0.284 189 L C -1.023 175.814 176.870 -0.055 0.000 1.013 189 L CA -0.760 54.040 54.840 -0.066 0.000 0.824 189 L CB 1.469 43.494 42.059 -0.057 0.000 1.221 189 L HN 0.523 nan 8.230 nan 0.000 0.418 190 V N 6.984 126.859 119.914 -0.065 0.000 2.322 190 V HA 0.083 4.199 4.120 -0.007 0.000 0.258 190 V C 1.121 177.193 176.094 -0.036 0.000 1.074 190 V CA 0.130 62.394 62.300 -0.060 0.000 0.909 190 V CB 1.135 32.909 31.823 -0.082 0.000 1.090 190 V HN 0.773 nan 8.190 nan 0.000 0.486 191 I N 2.947 123.506 120.570 -0.019 0.000 2.876 191 I HA 0.076 4.242 4.170 -0.007 0.000 0.264 191 I C 1.079 177.183 176.117 -0.022 0.000 1.204 191 I CA 0.901 62.202 61.300 0.002 0.000 1.485 191 I CB 0.590 38.615 38.000 0.041 0.000 1.103 191 I HN 0.600 nan 8.210 nan 0.000 0.446 192 S N -0.227 115.449 115.700 -0.039 0.000 2.746 192 S HA 0.179 4.645 4.470 -0.007 0.000 0.273 192 S C -0.240 174.317 174.600 -0.070 0.000 1.172 192 S CA -0.688 57.473 58.200 -0.065 0.000 1.116 192 S CB 0.803 63.968 63.200 -0.059 0.000 1.057 192 S HN 0.306 nan 8.310 nan 0.000 0.483 193 C N 5.850 125.097 119.300 -0.088 0.000 2.293 193 C HA 0.686 5.142 4.460 -0.007 0.000 0.380 193 C C 0.347 175.318 174.990 -0.032 0.000 1.343 193 C CA -0.241 58.744 59.018 -0.055 0.000 1.754 193 C CB -2.774 24.946 27.740 -0.034 0.000 2.265 193 C HN 0.822 nan 8.230 nan 0.000 0.579 194 C N 0.316 119.582 119.300 -0.056 0.000 3.181 194 C HA 0.436 4.892 4.460 -0.007 0.000 0.362 194 C C 1.182 176.156 174.990 -0.027 0.000 1.125 194 C CA -0.221 58.791 59.018 -0.011 0.000 1.265 194 C CB 0.629 28.270 27.740 -0.165 0.000 1.632 194 C HN 0.589 nan 8.230 nan 0.000 0.525 195 V N 2.104 122.014 119.914 -0.007 0.000 3.041 195 V HA 0.022 4.138 4.120 -0.007 0.000 0.260 195 V C 1.754 177.825 176.094 -0.038 0.000 1.105 195 V CA 2.228 64.509 62.300 -0.032 0.000 1.125 195 V CB -0.768 31.029 31.823 -0.043 0.000 0.730 195 V HN 0.933 nan 8.190 nan 0.000 0.479 196 Q N 0.340 120.122 119.800 -0.030 0.000 2.259 196 Q HA 0.247 4.583 4.340 -0.007 0.000 0.201 196 Q C 1.281 177.255 176.000 -0.043 0.000 0.938 196 Q CA 0.547 56.330 55.803 -0.033 0.000 0.872 196 Q CB -0.074 28.655 28.738 -0.016 0.000 0.971 196 Q HN 0.699 nan 8.270 nan 0.000 0.494 197 M N 2.810 122.374 119.600 -0.060 0.000 2.307 197 M HA 0.212 4.688 4.480 -0.007 0.000 0.346 197 M C -2.164 174.103 176.300 -0.055 0.000 1.552 197 M CA -1.937 53.322 55.300 -0.067 0.000 1.116 197 M CB 0.718 33.257 32.600 -0.103 0.000 1.889 197 M HN -0.071 nan 8.290 nan 0.000 0.460 198 P HA 0.080 nan 4.420 nan 0.000 0.268 198 P C -0.784 176.494 177.300 -0.036 0.000 1.205 198 P CA 0.056 63.132 63.100 -0.040 0.000 0.771 198 P CB 0.787 32.466 31.700 -0.035 0.000 0.858 199 S N 0.264 115.944 115.700 -0.034 0.000 2.551 199 S HA -0.003 4.463 4.470 -0.007 0.000 0.236 199 S C 0.981 175.567 174.600 -0.024 0.000 0.915 199 S CA -0.286 57.898 58.200 -0.026 0.000 1.525 199 S CB -1.016 62.169 63.200 -0.024 0.000 1.256 199 S HN 0.213 nan 8.310 nan 0.000 0.641 200 L N 3.053 124.259 121.223 -0.029 0.000 2.042 200 L HA 0.203 4.538 4.340 -0.007 0.000 0.210 200 L C -1.266 175.591 176.870 -0.021 0.000 1.076 200 L CA 2.172 56.996 54.840 -0.026 0.000 0.749 200 L CB -1.398 40.641 42.059 -0.033 0.000 0.893 200 L HN 0.213 nan 8.230 nan 0.000 0.432 201 P HA -0.085 nan 4.420 nan 0.000 0.228 201 P C 1.505 178.792 177.300 -0.023 0.000 1.151 201 P CA 1.234 64.321 63.100 -0.022 0.000 0.770 201 P CB 0.032 31.717 31.700 -0.024 0.000 0.786 202 L N -2.730 118.481 121.223 -0.020 0.000 2.590 202 L HA 0.068 4.404 4.340 -0.007 0.000 0.227 202 L C 1.969 178.831 176.870 -0.013 0.000 1.099 202 L CA 0.094 54.923 54.840 -0.019 0.000 0.872 202 L CB -0.277 41.776 42.059 -0.010 0.000 1.088 202 L HN -0.194 nan 8.230 nan 0.000 0.479 203 V N 0.168 120.078 119.914 -0.007 0.000 2.270 203 V HA -0.218 3.898 4.120 -0.007 0.000 0.245 203 V C 2.500 178.594 176.094 0.001 0.000 1.043 203 V CA 1.997 64.299 62.300 0.003 0.000 1.014 203 V CB -0.238 31.585 31.823 0.000 0.000 0.645 203 V HN 0.362 nan 8.190 nan 0.000 0.447 204 E N 1.030 121.225 120.200 -0.008 0.000 2.072 204 E HA -0.170 4.176 4.350 -0.007 0.000 0.191 204 E C 2.263 178.847 176.600 -0.028 0.000 0.985 204 E CA 1.991 58.385 56.400 -0.010 0.000 0.801 204 E CB -0.542 29.153 29.700 -0.008 0.000 0.750 204 E HN 0.757 nan 8.360 nan 0.000 0.452 205 T N -1.375 113.153 114.554 -0.043 0.000 2.788 205 T HA -0.051 4.295 4.350 -0.007 0.000 0.268 205 T C 2.017 176.640 174.700 -0.127 0.000 1.044 205 T CA 1.319 63.373 62.100 -0.076 0.000 1.139 205 T CB -0.564 68.257 68.868 -0.077 0.000 0.867 205 T HN 0.200 nan 8.240 nan 0.000 0.454 206 A N 1.490 124.243 122.820 -0.112 0.000 2.015 206 A HA -0.010 4.306 4.320 -0.007 0.000 0.219 206 A C 2.277 179.815 177.584 -0.076 0.000 1.163 206 A CA 1.561 53.489 52.037 -0.180 0.000 0.646 206 A CB -0.707 18.300 19.000 0.012 0.000 0.806 206 A HN 0.655 nan 8.150 nan 0.000 0.448 207 E N -0.164 120.038 120.200 0.003 0.000 2.106 207 E HA -0.164 4.182 4.350 -0.007 0.000 0.192 207 E C 2.193 178.802 176.600 0.015 0.000 0.984 207 E CA 0.952 57.379 56.400 0.046 0.000 0.806 207 E CB -0.026 29.693 29.700 0.031 0.000 0.750 207 E HN 0.622 nan 8.360 nan 0.000 0.458 208 R N 0.137 120.615 120.500 -0.037 0.000 2.075 208 R HA -0.062 4.274 4.340 -0.007 0.000 0.226 208 R C 2.412 178.669 176.300 -0.071 0.000 1.114 208 R CA 1.210 57.286 56.100 -0.041 0.000 0.972 208 R CB -0.252 30.020 30.300 -0.045 0.000 0.869 208 R HN 0.248 nan 8.270 nan 0.000 0.437 209 E N 0.783 120.881 120.200 -0.169 0.000 2.051 209 E HA -0.158 4.188 4.350 -0.007 0.000 0.192 209 E C 1.515 178.005 176.600 -0.184 0.000 0.991 209 E CA 1.215 57.458 56.400 -0.260 0.000 0.799 209 E CB -0.041 29.363 29.700 -0.494 0.000 0.748 209 E HN 0.316 nan 8.360 nan 0.000 0.449 210 F N -0.447 119.497 119.950 -0.008 0.000 2.416 210 F HA 0.179 4.703 4.527 -0.004 0.000 0.296 210 F C 1.694 177.490 175.800 -0.006 0.000 1.099 210 F CA 0.301 58.296 58.000 -0.008 0.000 1.427 210 F CB 0.394 39.388 39.000 -0.010 0.000 1.079 210 F HN 0.301 nan 8.300 nan 0.000 0.536 211 G N 1.939 110.833 108.800 0.157 0.000 2.147 211 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.244 211 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.244 211 G C -0.004 174.947 174.900 0.086 0.000 1.005 211 G CA 0.414 45.568 45.100 0.091 0.000 0.713 211 G HN 0.515 nan 8.290 nan 0.000 0.515 212 I N -3.827 116.809 120.570 0.110 0.000 2.865 212 I HA 0.751 4.916 4.170 -0.007 0.000 0.302 212 I C -2.695 173.459 176.117 0.061 0.000 1.140 212 I CA -3.429 57.911 61.300 0.067 0.000 1.021 212 I CB 2.091 40.116 38.000 0.041 0.000 1.233 212 I HN -0.166 nan 8.210 nan 0.000 0.427 213 P HA 0.099 nan 4.420 nan 0.000 0.262 213 P C -0.752 176.558 177.300 0.017 0.000 1.182 213 P CA 0.089 63.197 63.100 0.014 0.000 0.761 213 P CB 0.661 32.354 31.700 -0.012 0.000 0.795 214 V N 4.933 124.863 119.914 0.026 0.000 2.555 214 V HA 0.576 4.692 4.120 -0.007 0.000 0.302 214 V C 0.423 176.514 176.094 -0.005 0.000 1.038 214 V CA -0.516 61.801 62.300 0.028 0.000 0.887 214 V CB 1.488 33.359 31.823 0.080 0.000 0.991 214 V HN 0.396 nan 8.190 nan 0.000 0.434 215 L N 2.337 123.546 121.223 -0.024 0.000 2.322 215 L HA 1.050 5.386 4.340 -0.007 0.000 0.252 215 L C -0.407 176.442 176.870 -0.036 0.000 1.055 215 L CA -0.518 54.300 54.840 -0.038 0.000 0.849 215 L CB 2.376 44.393 42.059 -0.069 0.000 1.446 215 L HN 0.671 nan 8.230 nan 0.000 0.416 216 S N -0.755 114.923 115.700 -0.037 0.000 2.704 216 S HA 0.741 5.207 4.470 -0.007 0.000 0.296 216 S C 0.743 175.317 174.600 -0.043 0.000 1.138 216 S CA -0.197 57.979 58.200 -0.040 0.000 0.875 216 S CB 1.519 64.698 63.200 -0.033 0.000 1.151 216 S HN 1.125 nan 8.310 nan 0.000 0.500 217 A N 1.087 123.880 122.820 -0.044 0.000 1.917 217 A HA 0.075 4.391 4.320 -0.007 0.000 0.219 217 A C 2.342 179.908 177.584 -0.030 0.000 1.182 217 A CA 2.413 54.426 52.037 -0.040 0.000 0.633 217 A CB -1.768 17.209 19.000 -0.038 0.000 0.819 217 A HN 1.499 nan 8.150 nan 0.000 0.448 218 A N -0.456 122.345 122.820 -0.031 0.000 1.877 218 A HA -0.130 4.186 4.320 -0.007 0.000 0.216 218 A C 2.501 180.077 177.584 -0.012 0.000 1.186 218 A CA 2.782 54.802 52.037 -0.029 0.000 0.620 218 A CB -1.473 17.503 19.000 -0.041 0.000 0.822 218 A HN 0.866 nan 8.150 nan 0.000 0.443 219 T N -2.333 112.216 114.554 -0.008 0.000 2.821 219 T HA 0.113 4.459 4.350 -0.007 0.000 0.267 219 T C 1.933 176.659 174.700 0.044 0.000 1.046 219 T CA 1.659 63.767 62.100 0.014 0.000 1.139 219 T CB -0.552 68.319 68.868 0.005 0.000 0.871 219 T HN 0.565 nan 8.240 nan 0.000 0.454 220 A N 1.750 124.580 122.820 0.016 0.000 1.930 220 A HA 0.288 4.603 4.320 -0.007 0.000 0.217 220 A C 2.717 180.352 177.584 0.086 0.000 1.175 220 A CA 1.599 53.658 52.037 0.038 0.000 0.627 220 A CB -1.629 17.358 19.000 -0.020 0.000 0.815 220 A HN 0.620 nan 8.150 nan 0.000 0.443 221 G N -0.208 108.615 108.800 0.039 0.000 2.459 221 G HA2 -0.065 3.891 3.960 -0.007 0.000 0.217 221 G HA3 -0.065 3.891 3.960 -0.007 0.000 0.217 221 G C 1.811 176.734 174.900 0.038 0.000 1.183 221 G CA 1.756 46.875 45.100 0.032 0.000 0.776 221 G HN 0.825 nan 8.290 nan 0.000 0.552 222 A N 0.170 123.008 122.820 0.030 0.000 1.884 222 A HA -0.179 4.137 4.320 -0.007 0.000 0.219 222 A C 2.262 179.871 177.584 0.042 0.000 1.197 222 A CA 2.039 54.082 52.037 0.010 0.000 0.637 222 A CB -0.932 18.077 19.000 0.015 0.000 0.827 222 A HN 0.572 nan 8.150 nan 0.000 0.450 223 Y N 0.486 120.780 120.300 -0.011 0.000 2.181 223 Y HA -0.183 4.363 4.550 -0.007 0.000 0.288 223 Y C 2.918 178.824 175.900 0.010 0.000 1.146 223 Y CA 1.971 60.076 58.100 0.008 0.000 1.164 223 Y CB -0.458 38.010 38.460 0.013 0.000 0.982 223 Y HN 0.309 nan 8.280 nan 0.000 0.515 224 S N -0.061 115.711 115.700 0.119 0.000 2.383 224 S HA -0.191 4.275 4.470 -0.007 0.000 0.229 224 S C 1.950 176.522 174.600 -0.046 0.000 1.030 224 S CA 1.699 59.922 58.200 0.038 0.000 1.002 224 S CB -0.598 62.656 63.200 0.091 0.000 0.829 224 S HN 0.538 nan 8.310 nan 0.000 0.467 225 I N 1.132 121.674 120.570 -0.045 0.000 2.202 225 I HA -0.141 4.025 4.170 -0.007 0.000 0.242 225 I C 2.041 178.114 176.117 -0.073 0.000 1.091 225 I CA 0.673 61.940 61.300 -0.055 0.000 1.368 225 I CB -0.233 37.723 38.000 -0.072 0.000 1.058 225 I HN 0.289 nan 8.210 nan 0.000 0.410 226 L N 0.281 121.437 121.223 -0.112 0.000 2.012 226 L HA -0.202 4.133 4.340 -0.007 0.000 0.210 226 L C 2.683 179.473 176.870 -0.132 0.000 1.073 226 L CA 1.747 56.522 54.840 -0.108 0.000 0.748 226 L CB -1.699 40.286 42.059 -0.123 0.000 0.891 226 L HN 0.256 nan 8.230 nan 0.000 0.431 227 R N 0.371 120.728 120.500 -0.238 0.000 2.112 227 R HA -0.178 4.158 4.340 -0.007 0.000 0.242 227 R C 2.475 178.721 176.300 -0.090 0.000 1.137 227 R CA 1.781 57.760 56.100 -0.202 0.000 0.944 227 R CB -1.385 28.750 30.300 -0.276 0.000 0.857 227 R HN 0.618 nan 8.270 nan 0.000 0.435 228 S N 0.342 116.003 115.700 -0.065 0.000 2.419 228 S HA -0.065 4.401 4.470 -0.007 0.000 0.233 228 S C 1.915 176.505 174.600 -0.016 0.000 1.016 228 S CA 0.962 59.148 58.200 -0.024 0.000 0.974 228 S CB -0.279 62.916 63.200 -0.008 0.000 0.786 228 S HN 0.322 nan 8.310 nan 0.000 0.492 229 L N 0.840 122.051 121.223 -0.020 0.000 2.607 229 L HA 0.224 4.559 4.340 -0.007 0.000 0.228 229 L C -0.393 176.466 176.870 -0.017 0.000 1.123 229 L CA -0.034 54.800 54.840 -0.009 0.000 0.890 229 L CB -0.472 41.596 42.059 0.015 0.000 1.103 229 L HN 0.112 nan 8.230 nan 0.000 0.468 230 D N 1.257 121.642 120.400 -0.025 0.000 2.705 230 D HA -0.167 4.469 4.640 -0.007 0.000 0.240 230 D C -0.397 175.896 176.300 -0.011 0.000 1.137 230 D CA 0.933 54.922 54.000 -0.018 0.000 0.677 230 D CB -1.208 39.586 40.800 -0.009 0.000 1.049 230 D HN 0.223 nan 8.370 nan 0.000 0.427 231 L N -0.326 120.885 121.223 -0.020 0.000 2.330 231 L HA 0.523 4.859 4.340 -0.007 0.000 0.271 231 L C -1.869 175.033 176.870 0.053 0.000 1.013 231 L CA -2.051 52.792 54.840 0.005 0.000 0.816 231 L CB 1.421 43.434 42.059 -0.078 0.000 1.287 231 L HN -0.253 nan 8.230 nan 0.000 0.435 232 P HA 0.017 nan 4.420 nan 0.000 0.268 232 P C -0.667 176.765 177.300 0.219 0.000 1.204 232 P CA -0.257 62.942 63.100 0.165 0.000 0.768 232 P CB 0.515 32.319 31.700 0.174 0.000 0.842 233 V N 3.057 123.048 119.914 0.129 0.000 2.326 233 V HA 0.385 4.501 4.120 -0.007 0.000 0.249 233 V C 0.819 177.014 176.094 0.167 0.000 1.114 233 V CA 0.409 62.796 62.300 0.145 0.000 1.028 233 V CB -0.598 31.302 31.823 0.128 0.000 1.170 233 V HN 0.741 nan 8.190 nan 0.000 0.494 234 A N 4.677 127.619 122.820 0.204 0.000 3.415 234 A HA 0.600 4.916 4.320 -0.007 0.000 0.244 234 A C -0.676 176.960 177.584 0.087 0.000 0.988 234 A CA -0.220 51.876 52.037 0.097 0.000 0.991 234 A CB 0.738 19.739 19.000 0.002 0.000 1.240 234 A HN 0.441 nan 8.150 nan 0.000 0.541 235 V N 2.323 122.321 119.914 0.140 0.000 2.357 235 V HA 0.441 4.556 4.120 -0.007 0.000 0.284 235 V C -2.421 173.720 176.094 0.077 0.000 1.018 235 V CA -1.517 60.858 62.300 0.126 0.000 0.841 235 V CB 1.746 33.667 31.823 0.163 0.000 0.991 235 V HN 0.542 nan 8.190 nan 0.000 0.437 236 P HA 0.459 nan 4.420 nan 0.000 0.281 236 P C 0.692 178.010 177.300 0.030 0.000 1.264 236 P CA 0.206 63.327 63.100 0.036 0.000 0.824 236 P CB 1.036 32.749 31.700 0.022 0.000 1.092 237 G N -0.159 108.654 108.800 0.021 0.000 2.147 237 G HA2 -0.026 3.930 3.960 -0.007 0.000 0.244 237 G HA3 -0.026 3.930 3.960 -0.007 0.000 0.244 237 G C 0.317 175.224 174.900 0.012 0.000 1.005 237 G CA 0.098 45.205 45.100 0.012 0.000 0.713 237 G HN 0.831 nan 8.290 nan 0.000 0.515 238 A N -0.543 122.288 122.820 0.020 0.000 3.292 238 A HA 0.826 5.142 4.320 -0.007 0.000 0.231 238 A C 1.230 178.825 177.584 0.019 0.000 0.952 238 A CA 1.221 53.268 52.037 0.017 0.000 1.044 238 A CB 0.043 19.056 19.000 0.022 0.000 1.236 238 A HN 2.452 nan 8.150 nan 0.000 0.525 239 G N 0.791 109.600 108.800 0.015 0.000 2.722 239 G HA2 -0.151 3.805 3.960 -0.007 0.000 0.686 239 G HA3 -0.151 3.805 3.960 -0.007 0.000 0.686 239 G C 0.485 175.397 174.900 0.019 0.000 1.282 239 G CA -0.083 45.024 45.100 0.013 0.000 0.817 239 G HN 1.415 nan 8.290 nan 0.000 0.605 240 R N 1.640 122.149 120.500 0.014 0.000 2.237 240 R HA 0.068 4.404 4.340 -0.007 0.000 0.219 240 R C 2.382 178.693 176.300 0.018 0.000 1.080 240 R CA 1.164 57.276 56.100 0.020 0.000 0.995 240 R CB -0.140 30.170 30.300 0.017 0.000 0.875 240 R HN 0.559 nan 8.270 nan 0.000 0.462 241 L N 0.996 122.212 121.223 -0.010 0.000 2.021 241 L HA -0.173 4.163 4.340 -0.007 0.000 0.215 241 L C 1.376 178.279 176.870 0.055 0.000 1.074 241 L CA 1.697 56.505 54.840 -0.055 0.000 0.760 241 L CB -0.155 41.832 42.059 -0.120 0.000 0.889 241 L HN 0.285 nan 8.230 nan 0.000 0.433 242 L N -0.320 120.960 121.223 0.095 0.000 2.612 242 L HA 0.055 4.391 4.340 -0.007 0.000 0.230 242 L C 1.588 178.548 176.870 0.150 0.000 1.140 242 L CA 0.783 55.723 54.840 0.168 0.000 0.896 242 L CB -0.281 41.852 42.059 0.123 0.000 1.065 242 L HN 0.133 nan 8.230 nan 0.000 0.447 243 R N -1.282 119.289 120.500 0.119 0.000 2.659 243 R HA 0.174 4.510 4.340 -0.007 0.000 0.418 243 R C 0.911 177.269 176.300 0.096 0.000 1.076 243 R CA -0.092 56.065 56.100 0.095 0.000 1.093 243 R CB 0.356 30.693 30.300 0.062 0.000 1.400 243 R HN 0.350 nan 8.270 nan 0.000 0.583 244 Q N 0.418 120.299 119.800 0.136 0.000 2.515 244 Q HA -0.107 4.229 4.340 -0.007 0.000 0.215 244 Q C -0.179 175.882 176.000 0.100 0.000 0.983 244 Q CA 1.190 57.070 55.803 0.128 0.000 0.905 244 Q CB 0.178 29.033 28.738 0.195 0.000 0.961 244 Q HN 0.299 nan 8.270 nan 0.000 0.503 245 D N 0.000 120.455 120.400 0.091 0.000 6.856 245 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 245 D CA 0.000 54.042 54.000 0.069 0.000 0.868 245 D CB 0.000 40.846 40.800 0.077 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683