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 3f5q_1_A DATA FIRST_RESID 6 DATA SEQUENCE QPKQDLLNDR IILVTGASDG IGREAAMTYA RYGATVILLG RNEEKLRQVA DATA SEQUENCE SHINEETGRQ PQWFILDLLT CTSEDCQQLA QRIAVNYPRL DGVLHNAGLL DATA SEQUENCE GDVCPMSEQD PQVWQDVMQV NVNATFMLTQ ALLPLLLKSD AGSLVFTSSS DATA SEQUENCE VGRQGRANWG AYAASKFATE GMMQVLADEY QQRLRVNCIN PGGTRXXXXX DATA SEQUENCE XXXXXXXXQK LKTPADIMPL YLWLMGDDSR RKTGMTFDAQ P 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.055 176.000 0.091 0.000 1.003 6 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 6 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 7 P HA 0.413 nan 4.420 nan 0.000 0.292 7 P C -1.249 176.167 177.300 0.193 0.000 1.304 7 P CA -0.892 62.281 63.100 0.122 0.000 0.848 7 P CB 1.110 32.855 31.700 0.076 0.000 1.260 8 K N 0.450 120.943 120.400 0.155 0.000 2.355 8 K HA 0.049 4.369 4.320 -0.000 0.000 0.270 8 K C 0.768 177.499 176.600 0.219 0.000 1.003 8 K CA -0.274 56.100 56.287 0.144 0.000 0.957 8 K CB 0.611 33.163 32.500 0.088 0.000 0.939 8 K HN 0.237 nan 8.250 nan 0.000 0.482 9 Q N 1.324 121.182 119.800 0.096 0.000 2.364 9 Q HA -0.124 4.216 4.340 -0.000 0.000 0.207 9 Q C 0.287 176.272 176.000 -0.026 0.000 0.970 9 Q CA 1.325 57.084 55.803 -0.073 0.000 0.888 9 Q CB -0.066 28.571 28.738 -0.167 0.000 0.951 9 Q HN 0.787 nan 8.270 nan 0.000 0.469 10 D N -0.372 120.064 120.400 0.061 0.000 2.525 10 D HA -0.006 4.634 4.640 -0.000 0.000 0.229 10 D C 1.410 177.774 176.300 0.106 0.000 1.202 10 D CA -0.314 53.724 54.000 0.063 0.000 0.828 10 D CB -0.105 40.711 40.800 0.026 0.000 1.008 10 D HN 0.007 nan 8.370 nan 0.000 0.493 11 L N 0.110 121.450 121.223 0.194 0.000 2.064 11 L HA -0.156 4.184 4.340 -0.000 0.000 0.216 11 L C 1.440 178.345 176.870 0.058 0.000 1.077 11 L CA 1.849 56.765 54.840 0.126 0.000 0.766 11 L CB -0.140 42.001 42.059 0.137 0.000 0.890 11 L HN 0.213 nan 8.230 nan 0.000 0.435 12 L N -0.552 120.723 121.223 0.085 0.000 2.965 12 L HA 0.203 4.543 4.340 -0.000 0.000 0.254 12 L C 0.204 177.083 176.870 0.016 0.000 1.220 12 L CA -0.495 54.353 54.840 0.014 0.000 1.023 12 L CB -0.489 41.567 42.059 -0.005 0.000 1.355 12 L HN 0.161 nan 8.230 nan 0.000 0.545 13 N N 1.714 120.431 118.700 0.028 0.000 2.412 13 N HA -0.078 4.662 4.740 -0.000 0.000 0.254 13 N C 0.031 175.540 175.510 -0.000 0.000 1.232 13 N CA 0.645 53.705 53.050 0.017 0.000 0.880 13 N CB 0.529 39.026 38.487 0.017 0.000 1.076 13 N HN 0.193 nan 8.380 nan 0.000 0.458 14 D N 0.274 120.676 120.400 0.003 0.000 2.837 14 D HA -0.169 4.471 4.640 -0.000 0.000 0.230 14 D C -0.568 175.720 176.300 -0.021 0.000 1.152 14 D CA 0.966 54.964 54.000 -0.003 0.000 0.736 14 D CB -0.210 40.588 40.800 -0.004 0.000 1.084 14 D HN 0.421 nan 8.370 nan 0.000 0.429 15 R N 0.195 120.675 120.500 -0.034 0.000 2.494 15 R HA 0.589 4.929 4.340 -0.000 0.000 0.305 15 R C 0.345 176.604 176.300 -0.067 0.000 0.959 15 R CA -0.679 55.379 56.100 -0.070 0.000 0.864 15 R CB 1.301 31.535 30.300 -0.111 0.000 1.159 15 R HN 0.099 nan 8.270 nan 0.000 0.446 16 I N 4.728 125.250 120.570 -0.081 0.000 2.312 16 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 16 I C 0.071 176.090 176.117 -0.163 0.000 1.008 16 I CA -0.356 60.885 61.300 -0.099 0.000 1.226 16 I CB 0.964 38.916 38.000 -0.081 0.000 1.371 16 I HN 0.323 nan 8.210 nan 0.000 0.468 17 I N 7.230 127.702 120.570 -0.162 0.000 2.478 17 I HA 0.343 4.512 4.170 -0.000 0.000 0.287 17 I C -0.659 175.386 176.117 -0.120 0.000 1.042 17 I CA -0.595 60.599 61.300 -0.177 0.000 1.067 17 I CB 2.325 40.179 38.000 -0.242 0.000 1.233 17 I HN 0.439 nan 8.210 nan 0.000 0.431 18 L N 7.768 128.903 121.223 -0.146 0.000 2.292 18 L HA 0.603 4.943 4.340 -0.000 0.000 0.284 18 L C -0.985 175.853 176.870 -0.053 0.000 1.065 18 L CA -0.402 54.371 54.840 -0.111 0.000 0.806 18 L CB 1.263 43.216 42.059 -0.177 0.000 1.175 18 L HN 0.340 nan 8.230 nan 0.000 0.431 19 V N 3.789 123.713 119.914 0.017 0.000 2.407 19 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 19 V C 0.334 176.455 176.094 0.044 0.000 1.018 19 V CA -0.479 61.852 62.300 0.051 0.000 0.842 19 V CB 1.665 33.548 31.823 0.099 0.000 0.996 19 V HN 0.894 nan 8.190 nan 0.000 0.426 20 T N 0.887 115.461 114.554 0.033 0.000 2.874 20 T HA 0.567 4.917 4.350 -0.000 0.000 0.281 20 T C 1.063 175.811 174.700 0.080 0.000 0.994 20 T CA 0.310 62.453 62.100 0.070 0.000 1.015 20 T CB 1.421 70.352 68.868 0.105 0.000 1.028 20 T HN 1.948 nan 8.240 nan 0.000 0.523 21 G N 0.221 109.070 108.800 0.082 0.000 2.305 21 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.287 21 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.287 21 G C 0.789 175.715 174.900 0.044 0.000 1.036 21 G CA 0.160 45.300 45.100 0.066 0.000 0.887 21 G HN 1.517 nan 8.290 nan 0.000 0.505 22 A N -0.197 122.650 122.820 0.045 0.000 2.238 22 A HA 0.461 4.781 4.320 -0.000 0.000 0.208 22 A C 2.275 179.865 177.584 0.010 0.000 1.177 22 A CA 1.796 53.852 52.037 0.031 0.000 0.804 22 A CB -0.149 18.885 19.000 0.056 0.000 0.823 22 A HN 1.684 nan 8.150 nan 0.000 0.482 23 S N -0.457 115.245 115.700 0.003 0.000 2.577 23 S HA 0.314 4.784 4.470 -0.000 0.000 0.219 23 S C -0.105 174.482 174.600 -0.021 0.000 0.962 23 S CA 0.200 58.388 58.200 -0.020 0.000 0.921 23 S CB -0.387 62.791 63.200 -0.037 0.000 0.789 23 S HN 0.606 nan 8.310 nan 0.000 0.497 24 D N -2.414 117.978 120.400 -0.014 0.000 2.725 24 D HA 0.539 5.179 4.640 -0.000 0.000 0.292 24 D C 0.744 177.031 176.300 -0.021 0.000 1.288 24 D CA -0.193 53.796 54.000 -0.019 0.000 0.784 24 D CB 0.095 40.885 40.800 -0.016 0.000 1.308 24 D HN 0.261 nan 8.370 nan 0.000 0.429 25 G N 0.145 108.930 108.800 -0.026 0.000 2.698 25 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.337 25 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.337 25 G C 1.218 176.080 174.900 -0.064 0.000 1.286 25 G CA 1.185 46.265 45.100 -0.034 0.000 1.000 25 G HN 0.789 nan 8.290 nan 0.000 0.547 26 I N 1.797 122.324 120.570 -0.072 0.000 2.315 26 I HA -0.022 4.148 4.170 -0.000 0.000 0.248 26 I C 3.112 179.122 176.117 -0.178 0.000 1.117 26 I CA 1.489 62.696 61.300 -0.155 0.000 1.404 26 I CB -0.791 37.130 38.000 -0.131 0.000 1.071 26 I HN 0.565 nan 8.210 nan 0.000 0.419 27 G N 1.061 109.811 108.800 -0.083 0.000 2.446 27 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 27 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 27 G C 1.766 176.618 174.900 -0.081 0.000 1.168 27 G CA 0.904 45.968 45.100 -0.060 0.000 0.771 27 G HN 0.326 nan 8.290 nan 0.000 0.551 28 R N 0.365 120.828 120.500 -0.062 0.000 2.081 28 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 28 R C 2.356 178.609 176.300 -0.078 0.000 1.131 28 R CA 1.847 57.920 56.100 -0.045 0.000 0.960 28 R CB -0.304 29.983 30.300 -0.021 0.000 0.856 28 R HN 0.355 nan 8.270 nan 0.000 0.436 29 E N 0.443 120.569 120.200 -0.123 0.000 2.072 29 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 29 E C 1.734 178.176 176.600 -0.263 0.000 0.985 29 E CA 1.615 57.919 56.400 -0.159 0.000 0.801 29 E CB -0.193 29.404 29.700 -0.171 0.000 0.750 29 E HN 0.462 nan 8.360 nan 0.000 0.452 30 A N 0.939 123.532 122.820 -0.378 0.000 1.877 30 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 30 A C 2.472 179.705 177.584 -0.584 0.000 1.186 30 A CA 2.206 53.862 52.037 -0.634 0.000 0.620 30 A CB -1.201 17.456 19.000 -0.570 0.000 0.822 30 A HN 0.387 nan 8.150 nan 0.000 0.443 31 A N -0.758 121.917 122.820 -0.240 0.000 1.873 31 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 31 A C 2.235 179.798 177.584 -0.034 0.000 1.193 31 A CA 2.648 54.652 52.037 -0.056 0.000 0.629 31 A CB -0.613 18.392 19.000 0.008 0.000 0.826 31 A HN 0.645 nan 8.150 nan 0.000 0.447 32 M N -0.060 119.501 119.600 -0.064 0.000 2.080 32 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 32 M C 2.018 178.313 176.300 -0.009 0.000 1.068 32 M CA 2.662 57.938 55.300 -0.040 0.000 1.109 32 M CB -1.072 31.498 32.600 -0.050 0.000 1.342 32 M HN 0.384 nan 8.290 nan 0.000 0.405 33 T N -0.211 114.306 114.554 -0.062 0.000 2.708 33 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 33 T C 1.543 176.370 174.700 0.212 0.000 1.037 33 T CA 1.748 63.871 62.100 0.038 0.000 1.146 33 T CB -0.569 68.232 68.868 -0.112 0.000 0.865 33 T HN 0.354 nan 8.240 nan 0.000 0.435 34 Y N 1.577 121.926 120.300 0.082 0.000 2.181 34 Y HA 0.041 4.591 4.550 0.000 0.000 0.288 34 Y C 2.751 178.713 175.900 0.103 0.000 1.146 34 Y CA 0.002 58.151 58.100 0.081 0.000 1.164 34 Y CB -1.374 37.105 38.460 0.032 0.000 0.982 34 Y HN 0.215 nan 8.280 nan 0.000 0.515 35 A N 0.177 123.133 122.820 0.226 0.000 1.902 35 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 35 A C 2.386 180.032 177.584 0.103 0.000 1.181 35 A CA 1.465 53.581 52.037 0.132 0.000 0.623 35 A CB -0.608 18.437 19.000 0.075 0.000 0.818 35 A HN 0.360 nan 8.150 nan 0.000 0.443 36 R N -2.030 118.532 120.500 0.105 0.000 2.127 36 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 36 R C 0.890 177.164 176.300 -0.044 0.000 1.134 36 R CA 1.563 57.673 56.100 0.016 0.000 0.975 36 R CB -0.319 29.991 30.300 0.016 0.000 0.865 36 R HN 0.676 nan 8.270 nan 0.000 0.447 37 Y N -0.977 119.358 120.300 0.059 0.000 2.470 37 Y HA 0.173 4.723 4.550 -0.000 0.000 0.284 37 Y C 1.438 177.359 175.900 0.036 0.000 1.188 37 Y CA 0.581 58.714 58.100 0.055 0.000 1.269 37 Y CB 0.990 39.500 38.460 0.084 0.000 1.094 37 Y HN 0.282 nan 8.280 nan 0.000 0.518 38 G N -0.708 108.163 108.800 0.119 0.000 2.218 38 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 38 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 38 G C 0.451 175.388 174.900 0.061 0.000 0.994 38 G CA -0.309 44.831 45.100 0.067 0.000 0.637 38 G HN 0.541 nan 8.290 nan 0.000 0.505 39 A N 0.531 123.399 122.820 0.081 0.000 2.445 39 A HA 0.612 4.932 4.320 -0.000 0.000 0.242 39 A C 0.724 178.340 177.584 0.053 0.000 1.075 39 A CA 1.191 53.254 52.037 0.043 0.000 0.777 39 A CB 0.253 19.265 19.000 0.020 0.000 1.013 39 A HN 0.759 nan 8.150 nan 0.000 0.493 40 T N 2.428 117.005 114.554 0.038 0.000 2.727 40 T HA 0.402 4.752 4.350 -0.000 0.000 0.295 40 T C 0.004 174.725 174.700 0.034 0.000 0.915 40 T CA -0.055 62.083 62.100 0.063 0.000 1.066 40 T CB -0.043 68.884 68.868 0.099 0.000 0.891 40 T HN 0.393 nan 8.240 nan 0.000 0.516 41 V N 5.544 125.496 119.914 0.064 0.000 2.539 41 V HA 0.497 4.617 4.120 -0.000 0.000 0.292 41 V C 0.177 176.302 176.094 0.051 0.000 1.045 41 V CA -0.820 61.517 62.300 0.061 0.000 0.945 41 V CB 1.541 33.432 31.823 0.115 0.000 0.993 41 V HN 0.754 nan 8.190 nan 0.000 0.464 42 I N 5.097 125.674 120.570 0.012 0.000 2.389 42 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 42 I C -0.635 175.559 176.117 0.129 0.000 0.999 42 I CA -0.349 60.989 61.300 0.064 0.000 1.129 42 I CB 1.612 39.567 38.000 -0.076 0.000 1.288 42 I HN 0.348 nan 8.210 nan 0.000 0.444 43 L N 6.669 128.020 121.223 0.213 0.000 2.307 43 L HA 0.540 4.880 4.340 -0.000 0.000 0.282 43 L C -0.817 176.210 176.870 0.262 0.000 1.051 43 L CA -0.737 54.225 54.840 0.202 0.000 0.804 43 L CB 1.202 43.386 42.059 0.208 0.000 1.197 43 L HN 0.350 nan 8.230 nan 0.000 0.431 44 L N 2.105 123.439 121.223 0.185 0.000 2.346 44 L HA 0.934 5.274 4.340 -0.000 0.000 0.276 44 L C 0.248 177.203 176.870 0.143 0.000 1.006 44 L CA 0.103 55.062 54.840 0.197 0.000 0.817 44 L CB 1.952 44.094 42.059 0.138 0.000 1.272 44 L HN 0.725 nan 8.230 nan 0.000 0.421 45 G N 1.912 110.799 108.800 0.145 0.000 2.548 45 G HA2 0.355 4.315 3.960 -0.000 0.000 0.301 45 G HA3 0.355 4.315 3.960 -0.000 0.000 0.301 45 G C -0.138 174.813 174.900 0.084 0.000 1.349 45 G CA -0.353 44.800 45.100 0.088 0.000 0.792 45 G HN 0.561 nan 8.290 nan 0.000 0.481 46 R N -0.838 119.693 120.500 0.051 0.000 2.223 46 R HA 0.156 4.496 4.340 -0.000 0.000 0.198 46 R C 0.197 176.510 176.300 0.021 0.000 0.984 46 R CA 0.264 56.392 56.100 0.048 0.000 1.018 46 R CB 0.221 30.546 30.300 0.041 0.000 0.945 46 R HN 0.305 nan 8.270 nan 0.000 0.479 47 N N 1.759 120.446 118.700 -0.022 0.000 2.479 47 N HA -0.003 4.737 4.740 -0.000 0.000 0.261 47 N C 0.242 175.643 175.510 -0.182 0.000 0.979 47 N CA -0.130 52.878 53.050 -0.070 0.000 0.930 47 N CB 1.785 40.235 38.487 -0.063 0.000 1.172 47 N HN 0.343 nan 8.380 nan 0.000 0.499 48 E N 2.419 122.487 120.200 -0.221 0.000 2.070 48 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 48 E C 1.040 177.296 176.600 -0.573 0.000 1.004 48 E CA 1.225 57.309 56.400 -0.527 0.000 0.805 48 E CB -0.087 29.436 29.700 -0.296 0.000 0.744 48 E HN 0.670 nan 8.360 nan 0.000 0.451 49 E N 0.928 120.947 120.200 -0.302 0.000 2.058 49 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 49 E C 2.133 178.587 176.600 -0.244 0.000 0.997 49 E CA 1.183 57.443 56.400 -0.234 0.000 0.801 49 E CB 0.124 29.746 29.700 -0.129 0.000 0.746 49 E HN 0.135 nan 8.360 nan 0.000 0.450 50 K N 0.227 120.499 120.400 -0.214 0.000 2.057 50 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 50 K C 2.311 178.777 176.600 -0.223 0.000 1.049 50 K CA 0.759 56.942 56.287 -0.173 0.000 0.931 50 K CB -0.262 32.165 32.500 -0.121 0.000 0.714 50 K HN 0.245 nan 8.250 nan 0.000 0.440 51 L N 0.445 121.458 121.223 -0.351 0.000 2.017 51 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 51 L C 2.797 179.372 176.870 -0.491 0.000 1.073 51 L CA 1.202 55.801 54.840 -0.403 0.000 0.745 51 L CB -0.454 41.290 42.059 -0.525 0.000 0.894 51 L HN 0.191 nan 8.230 nan 0.000 0.432 52 R N 0.345 120.406 120.500 -0.733 0.000 2.096 52 R HA -0.248 4.092 4.340 -0.000 0.000 0.240 52 R C 2.247 178.463 176.300 -0.139 0.000 1.139 52 R CA 1.980 57.837 56.100 -0.404 0.000 0.952 52 R CB -0.196 29.919 30.300 -0.309 0.000 0.854 52 R HN 0.441 nan 8.270 nan 0.000 0.436 53 Q N -0.304 119.410 119.800 -0.143 0.000 2.079 53 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 53 Q C 2.209 178.204 176.000 -0.009 0.000 0.974 53 Q CA 1.698 57.463 55.803 -0.063 0.000 0.840 53 Q CB 0.073 28.763 28.738 -0.080 0.000 0.898 53 Q HN 0.208 nan 8.270 nan 0.000 0.430 54 V N 0.997 120.896 119.914 -0.026 0.000 2.358 54 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 54 V C 2.276 178.413 176.094 0.072 0.000 1.047 54 V CA 1.754 64.077 62.300 0.038 0.000 1.035 54 V CB -1.016 30.814 31.823 0.011 0.000 0.658 54 V HN 0.412 nan 8.190 nan 0.000 0.452 55 A N -0.422 122.435 122.820 0.062 0.000 1.883 55 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 55 A C 2.584 180.225 177.584 0.094 0.000 1.186 55 A CA 2.438 54.542 52.037 0.112 0.000 0.624 55 A CB -0.890 18.239 19.000 0.214 0.000 0.822 55 A HN 0.502 nan 8.150 nan 0.000 0.444 56 S N -1.449 114.304 115.700 0.087 0.000 2.368 56 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 56 S C 2.025 176.687 174.600 0.103 0.000 1.030 56 S CA 1.595 59.845 58.200 0.083 0.000 0.999 56 S CB -0.661 62.579 63.200 0.066 0.000 0.844 56 S HN 0.764 nan 8.310 nan 0.000 0.459 57 H N 0.418 119.492 119.070 0.006 0.000 2.353 57 H HA -0.018 4.538 4.556 -0.000 0.000 0.300 57 H C 2.086 177.420 175.328 0.009 0.000 1.090 57 H CA 1.810 57.859 56.048 0.002 0.000 1.327 57 H CB -0.184 29.573 29.762 -0.009 0.000 1.383 57 H HN 0.458 nan 8.280 nan 0.000 0.508 58 I N 0.835 121.359 120.570 -0.075 0.000 2.286 58 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 58 I C 2.467 178.544 176.117 -0.067 0.000 1.115 58 I CA 1.173 62.405 61.300 -0.113 0.000 1.392 58 I CB -0.367 37.621 38.000 -0.020 0.000 1.065 58 I HN 0.308 nan 8.210 nan 0.000 0.418 59 N N 1.264 119.956 118.700 -0.012 0.000 2.058 59 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 59 N C 1.747 177.247 175.510 -0.016 0.000 1.037 59 N CA 1.659 54.709 53.050 0.001 0.000 0.848 59 N CB -0.052 38.451 38.487 0.027 0.000 1.021 59 N HN 0.283 nan 8.380 nan 0.000 0.422 60 E N -0.224 119.969 120.200 -0.012 0.000 2.070 60 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 60 E C 1.581 178.154 176.600 -0.045 0.000 1.004 60 E CA 1.146 57.542 56.400 -0.006 0.000 0.805 60 E CB -0.059 29.667 29.700 0.044 0.000 0.744 60 E HN 0.448 nan 8.360 nan 0.000 0.451 61 E N -0.632 119.495 120.200 -0.121 0.000 2.285 61 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 61 E C 1.734 178.278 176.600 -0.093 0.000 0.997 61 E CA 0.847 57.163 56.400 -0.140 0.000 0.845 61 E CB 0.280 29.809 29.700 -0.285 0.000 0.782 61 E HN 0.124 nan 8.360 nan 0.000 0.491 62 T N -2.058 112.451 114.554 -0.075 0.000 2.987 62 T HA 0.260 4.610 4.350 -0.000 0.000 0.248 62 T C 1.117 175.800 174.700 -0.027 0.000 0.997 62 T CA 1.046 63.117 62.100 -0.048 0.000 1.013 62 T CB 0.442 69.289 68.868 -0.034 0.000 1.077 62 T HN 0.314 nan 8.240 nan 0.000 0.483 63 G N 1.513 110.302 108.800 -0.019 0.000 2.176 63 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.232 63 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.232 63 G C 0.170 175.071 174.900 0.002 0.000 0.986 63 G CA 0.173 45.268 45.100 -0.008 0.000 0.643 63 G HN 0.632 nan 8.290 nan 0.000 0.522 64 R N 0.456 120.961 120.500 0.008 0.000 2.621 64 R HA 0.561 4.901 4.340 -0.000 0.000 0.292 64 R C -0.891 175.429 176.300 0.033 0.000 0.969 64 R CA -0.616 55.497 56.100 0.022 0.000 0.887 64 R CB 1.252 31.569 30.300 0.027 0.000 1.180 64 R HN 0.251 nan 8.270 nan 0.000 0.450 65 Q N 4.989 124.814 119.800 0.042 0.000 2.331 65 Q HA 0.363 4.703 4.340 -0.000 0.000 0.257 65 Q C -2.171 173.878 176.000 0.081 0.000 0.957 65 Q CA -1.901 53.938 55.803 0.060 0.000 0.923 65 Q CB 1.408 30.181 28.738 0.058 0.000 1.212 65 Q HN 0.362 nan 8.270 nan 0.000 0.443 66 P HA -0.022 nan 4.420 nan 0.000 0.269 66 P C -1.012 176.371 177.300 0.137 0.000 1.209 66 P CA 0.064 63.241 63.100 0.128 0.000 0.776 66 P CB 0.639 32.419 31.700 0.135 0.000 0.876 67 Q N 1.242 121.116 119.800 0.123 0.000 2.260 67 Q HA 0.406 4.746 4.340 -0.000 0.000 0.238 67 Q C -0.526 175.489 176.000 0.025 0.000 0.948 67 Q CA -0.261 55.521 55.803 -0.036 0.000 0.895 67 Q CB 1.127 29.846 28.738 -0.032 0.000 1.218 67 Q HN 0.576 nan 8.270 nan 0.000 0.470 68 W N 0.383 121.563 121.300 -0.199 0.000 2.962 68 W HA 0.691 5.351 4.660 0.000 0.000 0.341 68 W C -1.899 174.393 176.519 -0.377 0.000 1.155 68 W CA -0.939 56.331 57.345 -0.125 0.000 1.165 68 W CB 0.544 29.974 29.460 -0.050 0.000 1.435 68 W HN 0.464 nan 8.180 nan 0.000 0.546 69 F N 1.734 121.891 119.950 0.345 0.000 2.588 69 F HA 0.484 5.011 4.527 0.000 0.000 0.310 69 F C 0.077 176.052 175.800 0.291 0.000 1.082 69 F CA -1.210 56.921 58.000 0.220 0.000 0.929 69 F CB 1.857 40.911 39.000 0.089 0.000 1.254 69 F HN -0.043 nan 8.300 nan 0.000 0.455 70 I N 3.803 124.631 120.570 0.430 0.000 2.331 70 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 70 I C -0.926 175.319 176.117 0.214 0.000 0.998 70 I CA -0.525 60.952 61.300 0.295 0.000 1.267 70 I CB 1.315 39.468 38.000 0.256 0.000 1.386 70 I HN 0.409 nan 8.210 nan 0.000 0.476 71 L N 6.405 127.725 121.223 0.162 0.000 2.526 71 L HA 0.420 4.760 4.340 -0.000 0.000 0.263 71 L C -1.156 175.772 176.870 0.096 0.000 0.943 71 L CA -0.311 54.599 54.840 0.117 0.000 0.859 71 L CB 2.024 44.144 42.059 0.102 0.000 1.313 71 L HN 0.470 nan 8.230 nan 0.000 0.406 72 D N 3.734 124.182 120.400 0.080 0.000 2.427 72 D HA 0.309 4.949 4.640 -0.000 0.000 0.226 72 D C 0.688 177.028 176.300 0.067 0.000 1.076 72 D CA -0.292 53.750 54.000 0.069 0.000 0.849 72 D CB 1.048 41.884 40.800 0.061 0.000 1.052 72 D HN 0.473 nan 8.370 nan 0.000 0.515 73 L N 3.649 124.915 121.223 0.071 0.000 2.275 73 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 73 L C 2.052 178.961 176.870 0.065 0.000 1.119 73 L CA 0.629 55.512 54.840 0.071 0.000 0.790 73 L CB -0.691 41.416 42.059 0.080 0.000 0.919 73 L HN 0.520 nan 8.230 nan 0.000 0.443 74 L N -0.570 120.690 121.223 0.062 0.000 2.131 74 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 74 L C 2.087 178.990 176.870 0.056 0.000 1.092 74 L CA 2.356 57.231 54.840 0.058 0.000 0.759 74 L CB -0.572 41.519 42.059 0.053 0.000 0.903 74 L HN 0.515 nan 8.230 nan 0.000 0.435 75 T N -4.873 109.714 114.554 0.054 0.000 3.058 75 T HA 0.161 4.511 4.350 -0.000 0.000 0.278 75 T C 0.751 175.481 174.700 0.051 0.000 0.974 75 T CA 0.054 62.185 62.100 0.051 0.000 0.893 75 T CB -1.522 67.374 68.868 0.047 0.000 1.138 75 T HN 0.402 nan 8.240 nan 0.000 0.529 76 C N 3.726 123.058 119.300 0.053 0.000 2.679 76 C HA 0.677 5.137 4.460 -0.000 0.000 0.417 76 C C 1.161 176.178 174.990 0.045 0.000 1.302 76 C CA -0.346 58.701 59.018 0.049 0.000 1.973 76 C CB -0.338 27.432 27.740 0.049 0.000 2.715 76 C HN 0.633 nan 8.230 nan 0.000 0.628 77 T N -0.015 114.562 114.554 0.039 0.000 2.912 77 T HA 0.334 4.684 4.350 -0.000 0.000 0.280 77 T C 1.052 175.765 174.700 0.021 0.000 0.989 77 T CA 0.209 62.330 62.100 0.035 0.000 0.995 77 T CB 1.307 70.195 68.868 0.034 0.000 1.077 77 T HN 0.975 nan 8.240 nan 0.000 0.531 78 S N -0.254 115.457 115.700 0.018 0.000 2.370 78 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 78 S C 1.909 176.504 174.600 -0.009 0.000 1.033 78 S CA 1.937 60.132 58.200 -0.008 0.000 1.011 78 S CB -0.804 62.397 63.200 0.001 0.000 0.852 78 S HN 0.868 nan 8.310 nan 0.000 0.457 79 E N 1.397 121.601 120.200 0.007 0.000 2.118 79 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 79 E C 1.559 178.163 176.600 0.007 0.000 0.992 79 E CA 1.869 58.273 56.400 0.007 0.000 0.804 79 E CB -0.481 29.227 29.700 0.015 0.000 0.741 79 E HN 0.514 nan 8.360 nan 0.000 0.458 80 D N -0.553 119.855 120.400 0.014 0.000 2.117 80 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 80 D C 2.012 178.317 176.300 0.008 0.000 0.987 80 D CA 1.350 55.362 54.000 0.020 0.000 0.829 80 D CB -0.570 40.249 40.800 0.032 0.000 0.961 80 D HN 0.310 nan 8.370 nan 0.000 0.460 81 C N 1.033 120.329 119.300 -0.006 0.000 2.446 81 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 81 C C 2.640 177.605 174.990 -0.042 0.000 1.275 81 C CA 0.265 59.267 59.018 -0.026 0.000 1.727 81 C CB -0.612 27.101 27.740 -0.046 0.000 2.010 81 C HN 0.363 nan 8.230 nan 0.000 0.486 82 Q N 0.697 120.476 119.800 -0.036 0.000 2.084 82 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 82 Q C 2.249 178.231 176.000 -0.030 0.000 0.978 82 Q CA 1.403 57.185 55.803 -0.036 0.000 0.844 82 Q CB -0.581 28.142 28.738 -0.025 0.000 0.898 82 Q HN 0.736 nan 8.270 nan 0.000 0.426 83 Q N 0.315 120.105 119.800 -0.016 0.000 2.079 83 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 83 Q C 2.296 178.284 176.000 -0.020 0.000 0.974 83 Q CA 0.776 56.575 55.803 -0.007 0.000 0.840 83 Q CB -0.332 28.413 28.738 0.012 0.000 0.898 83 Q HN 0.258 nan 8.270 nan 0.000 0.430 84 L N 1.059 122.263 121.223 -0.032 0.000 2.013 84 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 84 L C 2.259 179.025 176.870 -0.173 0.000 1.073 84 L CA 2.317 57.105 54.840 -0.086 0.000 0.753 84 L CB -0.794 41.220 42.059 -0.075 0.000 0.890 84 L HN 0.125 nan 8.230 nan 0.000 0.432 85 A N -1.196 121.546 122.820 -0.129 0.000 1.933 85 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 85 A C 2.182 179.705 177.584 -0.101 0.000 1.175 85 A CA 1.861 53.819 52.037 -0.132 0.000 0.628 85 A CB -0.610 18.333 19.000 -0.095 0.000 0.814 85 A HN 0.710 nan 8.150 nan 0.000 0.444 86 Q N -0.671 119.090 119.800 -0.065 0.000 2.084 86 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 86 Q C 2.346 178.329 176.000 -0.030 0.000 0.978 86 Q CA 1.545 57.326 55.803 -0.037 0.000 0.844 86 Q CB -0.196 28.531 28.738 -0.018 0.000 0.898 86 Q HN 0.622 nan 8.270 nan 0.000 0.426 87 R N 0.205 120.684 120.500 -0.035 0.000 2.096 87 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 87 R C 2.230 178.532 176.300 0.003 0.000 1.127 87 R CA 1.083 57.197 56.100 0.024 0.000 0.968 87 R CB -0.291 30.075 30.300 0.110 0.000 0.861 87 R HN 0.297 nan 8.270 nan 0.000 0.440 88 I N 0.669 121.118 120.570 -0.201 0.000 2.202 88 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 88 I C 2.591 178.758 176.117 0.083 0.000 1.091 88 I CA 1.166 62.378 61.300 -0.147 0.000 1.368 88 I CB -0.404 37.383 38.000 -0.354 0.000 1.058 88 I HN 0.154 nan 8.210 nan 0.000 0.410 89 A N 0.343 123.165 122.820 0.004 0.000 2.019 89 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 89 A C 2.407 180.006 177.584 0.025 0.000 1.164 89 A CA 1.471 53.522 52.037 0.024 0.000 0.644 89 A CB -0.856 18.139 19.000 -0.008 0.000 0.805 89 A HN 0.266 nan 8.150 nan 0.000 0.449 90 V N 0.819 120.745 119.914 0.020 0.000 2.343 90 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 90 V C 2.009 178.082 176.094 -0.035 0.000 1.051 90 V CA 2.139 64.438 62.300 -0.000 0.000 1.036 90 V CB -0.722 31.106 31.823 0.008 0.000 0.654 90 V HN 0.586 nan 8.190 nan 0.000 0.451 91 N N -1.873 116.806 118.700 -0.036 0.000 2.405 91 N HA 0.078 4.818 4.740 -0.000 0.000 0.175 91 N C -0.241 174.930 175.510 -0.565 0.000 1.051 91 N CA 0.457 53.343 53.050 -0.273 0.000 0.899 91 N CB 0.350 38.681 38.487 -0.260 0.000 1.000 91 N HN 0.503 nan 8.380 nan 0.000 0.451 92 Y N -0.627 119.672 120.300 -0.002 0.000 2.524 92 Y HA 0.349 4.899 4.550 -0.000 0.000 0.347 92 Y C -1.766 174.117 175.900 -0.028 0.000 1.005 92 Y CA -1.773 56.319 58.100 -0.014 0.000 1.025 92 Y CB 2.246 40.695 38.460 -0.019 0.000 1.275 92 Y HN -0.170 nan 8.280 nan 0.000 0.460 93 P HA 0.055 nan 4.420 nan 0.000 0.240 93 P C -0.564 176.757 177.300 0.035 0.000 1.190 93 P CA 0.801 63.930 63.100 0.050 0.000 0.781 93 P CB 0.977 32.693 31.700 0.028 0.000 0.931 94 R N -1.721 118.805 120.500 0.044 0.000 2.774 94 R HA 0.529 4.869 4.340 -0.000 0.000 0.279 94 R C -1.902 174.372 176.300 -0.043 0.000 1.022 94 R CA -0.975 55.119 56.100 -0.011 0.000 0.855 94 R CB 0.214 30.501 30.300 -0.022 0.000 1.279 94 R HN -0.176 nan 8.270 nan 0.000 0.485 95 L N 1.331 122.499 121.223 -0.091 0.000 2.356 95 L HA 0.383 4.723 4.340 -0.000 0.000 0.277 95 L C -0.028 176.760 176.870 -0.137 0.000 0.996 95 L CA -0.740 54.017 54.840 -0.139 0.000 0.822 95 L CB 2.068 44.022 42.059 -0.175 0.000 1.256 95 L HN 0.726 nan 8.230 nan 0.000 0.413 96 D N 2.110 122.424 120.400 -0.143 0.000 2.305 96 D HA 0.116 4.756 4.640 -0.000 0.000 0.206 96 D C 0.723 176.912 176.300 -0.185 0.000 0.974 96 D CA 0.559 54.471 54.000 -0.147 0.000 0.871 96 D CB 1.083 41.802 40.800 -0.135 0.000 0.947 96 D HN 0.656 nan 8.370 nan 0.000 0.516 97 G N -0.174 108.501 108.800 -0.208 0.000 2.733 97 G HA2 0.487 4.447 3.960 -0.000 0.000 0.297 97 G HA3 0.487 4.447 3.960 -0.000 0.000 0.297 97 G C -1.539 173.219 174.900 -0.236 0.000 1.422 97 G CA -0.343 44.616 45.100 -0.234 0.000 0.942 97 G HN -0.073 nan 8.290 nan 0.000 0.510 98 V N 1.779 121.535 119.914 -0.263 0.000 2.525 98 V HA 0.474 4.594 4.120 -0.000 0.000 0.299 98 V C -0.850 175.039 176.094 -0.342 0.000 1.034 98 V CA -0.710 61.393 62.300 -0.328 0.000 0.863 98 V CB 1.564 33.127 31.823 -0.434 0.000 0.999 98 V HN 0.739 nan 8.190 nan 0.000 0.423 99 L N 5.331 126.417 121.223 -0.229 0.000 2.277 99 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 99 L C -0.138 176.651 176.870 -0.135 0.000 1.028 99 L CA 0.079 54.856 54.840 -0.105 0.000 0.835 99 L CB 0.551 42.699 42.059 0.147 0.000 1.215 99 L HN 0.566 nan 8.230 nan 0.000 0.425 100 H N 4.202 123.227 119.070 -0.075 0.000 3.067 100 H HA 0.132 4.688 4.556 -0.000 0.000 0.265 100 H C 0.270 175.644 175.328 0.075 0.000 1.234 100 H CA 0.242 56.278 56.048 -0.020 0.000 1.452 100 H CB 0.528 30.253 29.762 -0.061 0.000 1.527 100 H HN 0.742 nan 8.280 nan 0.000 0.486 101 N N 2.172 120.984 118.700 0.188 0.000 2.294 101 N HA 0.046 4.786 4.740 -0.000 0.000 0.186 101 N C 0.363 175.968 175.510 0.158 0.000 1.107 101 N CA -0.071 53.085 53.050 0.177 0.000 0.884 101 N CB 0.522 39.091 38.487 0.137 0.000 1.030 101 N HN 0.490 nan 8.380 nan 0.000 0.482 102 A N -0.193 122.719 122.820 0.155 0.000 2.531 102 A HA 0.540 4.860 4.320 -0.000 0.000 0.236 102 A C 0.596 178.264 177.584 0.141 0.000 1.062 102 A CA 0.631 52.748 52.037 0.132 0.000 0.760 102 A CB -0.300 18.776 19.000 0.127 0.000 0.995 102 A HN 0.409 nan 8.150 nan 0.000 0.501 103 G N -0.100 108.778 108.800 0.130 0.000 2.579 103 G HA2 0.520 4.480 3.960 -0.000 0.000 0.292 103 G HA3 0.520 4.480 3.960 -0.000 0.000 0.292 103 G C -1.616 173.369 174.900 0.141 0.000 1.484 103 G CA -0.725 44.468 45.100 0.156 0.000 0.813 103 G HN 0.761 nan 8.290 nan 0.000 0.515 104 L N 1.209 122.528 121.223 0.160 0.000 2.365 104 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 104 L C 0.956 177.925 176.870 0.165 0.000 1.000 104 L CA -0.938 53.974 54.840 0.121 0.000 0.819 104 L CB 2.352 44.466 42.059 0.092 0.000 1.284 104 L HN 0.554 nan 8.230 nan 0.000 0.418 105 L N 2.151 123.400 121.223 0.044 0.000 2.168 105 L HA 0.215 4.555 4.340 -0.000 0.000 0.203 105 L C 1.168 178.054 176.870 0.027 0.000 1.078 105 L CA 1.513 56.294 54.840 -0.097 0.000 0.780 105 L CB 0.048 42.000 42.059 -0.178 0.000 0.939 105 L HN 0.952 nan 8.230 nan 0.000 0.451 106 G N 0.373 109.193 108.800 0.033 0.000 2.562 106 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.250 106 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.250 106 G C -0.666 174.243 174.900 0.016 0.000 1.269 106 G CA -0.029 45.096 45.100 0.042 0.000 0.919 106 G HN 0.356 nan 8.290 nan 0.000 0.574 107 D N 0.079 120.497 120.400 0.031 0.000 2.304 107 D HA 0.455 5.095 4.640 -0.000 0.000 0.250 107 D C 0.211 176.475 176.300 -0.061 0.000 1.107 107 D CA -0.026 53.971 54.000 -0.004 0.000 0.885 107 D CB 1.675 42.495 40.800 0.035 0.000 1.192 107 D HN 0.385 nan 8.370 nan 0.000 0.436 108 V N 3.274 123.096 119.914 -0.154 0.000 2.275 108 V HA 0.339 4.459 4.120 -0.000 0.000 0.272 108 V C 0.139 176.086 176.094 -0.246 0.000 1.028 108 V CA -0.321 61.783 62.300 -0.326 0.000 0.810 108 V CB 0.020 31.510 31.823 -0.555 0.000 1.043 108 V HN 0.843 nan 8.190 nan 0.000 0.453 109 C N 3.550 122.747 119.300 -0.172 0.000 3.275 109 C HA 0.665 5.125 4.460 -0.000 0.000 0.340 109 C C -3.234 171.725 174.990 -0.052 0.000 1.366 109 C CA -1.735 57.221 59.018 -0.104 0.000 1.227 109 C CB 1.550 29.255 27.740 -0.058 0.000 1.512 109 C HN 0.507 nan 8.230 nan 0.000 0.461 110 P HA 0.150 nan 4.420 nan 0.000 0.269 110 P C 1.156 178.472 177.300 0.026 0.000 1.217 110 P CA 0.009 63.108 63.100 -0.002 0.000 0.783 110 P CB 0.388 32.084 31.700 -0.007 0.000 0.898 111 M N 1.099 120.725 119.600 0.043 0.000 2.202 111 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 111 M C 1.747 178.052 176.300 0.007 0.000 1.063 111 M CA 2.072 57.403 55.300 0.052 0.000 1.097 111 M CB -1.738 30.888 32.600 0.043 0.000 1.382 111 M HN 0.423 nan 8.290 nan 0.000 0.413 112 S N -0.447 115.251 115.700 -0.003 0.000 2.481 112 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 112 S C 1.380 175.973 174.600 -0.012 0.000 0.996 112 S CA 0.744 58.934 58.200 -0.017 0.000 0.942 112 S CB -0.115 63.076 63.200 -0.015 0.000 0.768 112 S HN 0.418 nan 8.310 nan 0.000 0.520 113 E N 0.658 120.858 120.200 0.001 0.000 2.473 113 E HA 0.192 4.542 4.350 -0.000 0.000 0.204 113 E C 0.085 176.699 176.600 0.023 0.000 0.994 113 E CA 0.012 56.415 56.400 0.004 0.000 0.945 113 E CB -0.176 29.523 29.700 -0.003 0.000 0.990 113 E HN 0.577 nan 8.360 nan 0.000 0.493 114 Q N 1.870 121.699 119.800 0.049 0.000 2.283 114 Q HA -0.048 4.292 4.340 -0.000 0.000 0.301 114 Q C 0.142 176.193 176.000 0.084 0.000 1.063 114 Q CA 0.560 56.425 55.803 0.104 0.000 0.952 114 Q CB 0.419 29.283 28.738 0.210 0.000 1.166 114 Q HN 0.068 nan 8.270 nan 0.000 0.381 115 D N 3.897 124.356 120.400 0.098 0.000 2.343 115 D HA 0.085 4.725 4.640 -0.000 0.000 0.255 115 D C -1.806 174.569 176.300 0.125 0.000 1.187 115 D CA -1.983 52.067 54.000 0.083 0.000 0.875 115 D CB 1.222 42.065 40.800 0.071 0.000 1.136 115 D HN 0.171 nan 8.370 nan 0.000 0.469 116 P HA -0.116 nan 4.420 nan 0.000 0.218 116 P C 1.181 178.569 177.300 0.146 0.000 1.149 116 P CA 0.874 64.019 63.100 0.074 0.000 0.817 116 P CB 0.404 32.098 31.700 -0.010 0.000 0.785 117 Q N -0.587 119.278 119.800 0.109 0.000 2.079 117 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 117 Q C 2.221 178.303 176.000 0.136 0.000 0.974 117 Q CA 1.170 57.038 55.803 0.109 0.000 0.840 117 Q CB -1.481 27.300 28.738 0.072 0.000 0.898 117 Q HN 0.155 nan 8.270 nan 0.000 0.430 118 V N 0.610 120.606 119.914 0.137 0.000 2.343 118 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 118 V C 1.968 178.168 176.094 0.176 0.000 1.051 118 V CA 1.677 64.055 62.300 0.131 0.000 1.036 118 V CB -0.747 31.140 31.823 0.108 0.000 0.654 118 V HN 0.488 nan 8.190 nan 0.000 0.451 119 W N 1.178 122.504 121.300 0.043 0.000 2.317 119 W HA -0.234 4.426 4.660 -0.000 0.000 0.318 119 W C 2.372 178.921 176.519 0.049 0.000 1.227 119 W CA 2.284 59.658 57.345 0.050 0.000 1.269 119 W CB -0.589 28.893 29.460 0.036 0.000 1.155 119 W HN 0.332 nan 8.180 nan 0.000 0.484 120 Q N -0.138 119.908 119.800 0.409 0.000 2.124 120 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 120 Q C 1.667 177.743 176.000 0.127 0.000 0.977 120 Q CA 1.901 57.869 55.803 0.275 0.000 0.850 120 Q CB -0.548 28.316 28.738 0.211 0.000 0.901 120 Q HN 0.255 nan 8.270 nan 0.000 0.429 121 D N 0.163 120.625 120.400 0.104 0.000 2.117 121 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 121 D C 2.037 178.362 176.300 0.041 0.000 0.987 121 D CA 0.699 54.740 54.000 0.069 0.000 0.829 121 D CB -0.133 40.709 40.800 0.069 0.000 0.961 121 D HN 0.008 nan 8.370 nan 0.000 0.460 122 V N 0.978 120.897 119.914 0.009 0.000 2.343 122 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 122 V C 2.414 178.470 176.094 -0.064 0.000 1.051 122 V CA 1.210 63.496 62.300 -0.023 0.000 1.036 122 V CB -0.304 31.473 31.823 -0.076 0.000 0.654 122 V HN 0.232 nan 8.190 nan 0.000 0.451 123 M N -0.734 118.797 119.600 -0.115 0.000 2.175 123 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 123 M C 2.245 178.544 176.300 -0.002 0.000 1.063 123 M CA 1.674 56.924 55.300 -0.084 0.000 1.119 123 M CB -1.122 31.442 32.600 -0.061 0.000 1.377 123 M HN 0.397 nan 8.290 nan 0.000 0.415 124 Q N 0.491 120.310 119.800 0.032 0.000 2.050 124 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 124 Q C 1.950 177.983 176.000 0.056 0.000 0.980 124 Q CA 1.728 57.564 55.803 0.055 0.000 0.840 124 Q CB -0.265 28.512 28.738 0.065 0.000 0.898 124 Q HN 0.325 nan 8.270 nan 0.000 0.424 125 V N 1.024 120.968 119.914 0.050 0.000 2.283 125 V HA -0.181 3.939 4.120 -0.000 0.000 0.243 125 V C 1.704 177.830 176.094 0.054 0.000 1.039 125 V CA 1.931 64.267 62.300 0.059 0.000 1.016 125 V CB -0.652 31.211 31.823 0.067 0.000 0.650 125 V HN 0.397 nan 8.190 nan 0.000 0.449 126 N N -0.358 118.363 118.700 0.034 0.000 2.331 126 N HA -0.047 4.693 4.740 -0.000 0.000 0.180 126 N C 1.356 176.862 175.510 -0.006 0.000 1.019 126 N CA 1.033 54.093 53.050 0.017 0.000 0.881 126 N CB 0.150 38.624 38.487 -0.022 0.000 0.972 126 N HN 0.386 nan 8.380 nan 0.000 0.435 127 V N 0.312 120.225 119.914 -0.002 0.000 3.097 127 V HA 0.089 4.209 4.120 -0.000 0.000 0.223 127 V C 1.530 177.670 176.094 0.077 0.000 1.199 127 V CA 0.329 62.627 62.300 -0.002 0.000 1.260 127 V CB -0.370 31.430 31.823 -0.038 0.000 1.155 127 V HN 0.051 nan 8.190 nan 0.000 0.509 128 N N 1.661 120.414 118.700 0.089 0.000 2.043 128 N HA -0.126 4.614 4.740 -0.000 0.000 0.193 128 N C 1.767 177.412 175.510 0.224 0.000 1.037 128 N CA 1.991 55.149 53.050 0.179 0.000 0.851 128 N CB -0.650 37.916 38.487 0.131 0.000 1.027 128 N HN 0.480 nan 8.380 nan 0.000 0.422 129 A N 0.127 123.022 122.820 0.127 0.000 1.968 129 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 129 A C 2.312 179.934 177.584 0.065 0.000 1.169 129 A CA 1.694 53.785 52.037 0.089 0.000 0.638 129 A CB -0.941 18.103 19.000 0.073 0.000 0.812 129 A HN 0.312 nan 8.150 nan 0.000 0.446 130 T N -0.453 114.137 114.554 0.059 0.000 2.788 130 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 130 T C 1.581 176.290 174.700 0.015 0.000 1.044 130 T CA 1.633 63.711 62.100 -0.037 0.000 1.139 130 T CB -0.392 68.442 68.868 -0.056 0.000 0.867 130 T HN 0.602 nan 8.240 nan 0.000 0.454 131 F N 1.656 121.598 119.950 -0.012 0.000 2.113 131 F HA 0.027 4.553 4.527 -0.000 0.000 0.297 131 F C 2.163 177.994 175.800 0.051 0.000 1.103 131 F CA 1.209 59.226 58.000 0.028 0.000 1.248 131 F CB -0.536 38.468 39.000 0.007 0.000 0.999 131 F HN 0.020 nan 8.300 nan 0.000 0.475 132 M N -0.140 119.185 119.600 -0.459 0.000 2.149 132 M HA -0.160 4.319 4.480 -0.000 0.000 0.261 132 M C 2.190 178.313 176.300 -0.294 0.000 1.064 132 M CA 1.574 56.546 55.300 -0.547 0.000 1.102 132 M CB -0.623 31.868 32.600 -0.182 0.000 1.369 132 M HN 0.411 nan 8.290 nan 0.000 0.408 133 L N 0.079 121.233 121.223 -0.115 0.000 2.056 133 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 133 L C 2.286 179.161 176.870 0.008 0.000 1.078 133 L CA 1.936 56.768 54.840 -0.014 0.000 0.749 133 L CB -0.920 41.200 42.059 0.101 0.000 0.901 133 L HN 0.182 nan 8.230 nan 0.000 0.433 134 T N -0.734 113.854 114.554 0.057 0.000 2.665 134 T HA -0.308 4.042 4.350 -0.000 0.000 0.268 134 T C 1.780 176.461 174.700 -0.031 0.000 1.035 134 T CA 1.910 64.069 62.100 0.099 0.000 1.151 134 T CB -0.259 68.740 68.868 0.218 0.000 0.862 134 T HN 0.477 nan 8.240 nan 0.000 0.438 135 Q N 0.372 120.069 119.800 -0.172 0.000 2.096 135 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 135 Q C 2.472 178.407 176.000 -0.109 0.000 0.982 135 Q CA 1.579 57.278 55.803 -0.173 0.000 0.850 135 Q CB -0.291 28.220 28.738 -0.379 0.000 0.901 135 Q HN 0.576 nan 8.270 nan 0.000 0.422 136 A N 0.111 122.859 122.820 -0.120 0.000 1.969 136 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 136 A C 1.801 179.338 177.584 -0.079 0.000 1.169 136 A CA 0.913 52.897 52.037 -0.088 0.000 0.635 136 A CB -0.285 18.663 19.000 -0.086 0.000 0.810 136 A HN 0.432 nan 8.150 nan 0.000 0.445 137 L N -0.716 120.457 121.223 -0.083 0.000 2.567 137 L HA 0.126 4.466 4.340 -0.000 0.000 0.225 137 L C 2.001 178.809 176.870 -0.104 0.000 1.119 137 L CA -0.097 54.682 54.840 -0.101 0.000 0.871 137 L CB -0.228 41.759 42.059 -0.120 0.000 1.036 137 L HN 0.327 nan 8.230 nan 0.000 0.459 138 L N 0.567 121.738 121.223 -0.088 0.000 2.013 138 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 138 L C -0.138 176.679 176.870 -0.089 0.000 1.073 138 L CA 1.777 56.551 54.840 -0.111 0.000 0.753 138 L CB -1.557 40.465 42.059 -0.062 0.000 0.890 138 L HN 0.232 nan 8.230 nan 0.000 0.432 139 P HA -0.188 nan 4.420 nan 0.000 0.215 139 P C 1.940 179.210 177.300 -0.050 0.000 1.157 139 P CA 1.392 64.472 63.100 -0.033 0.000 0.868 139 P CB 0.070 31.756 31.700 -0.022 0.000 0.788 140 L N -1.606 119.577 121.223 -0.067 0.000 2.046 140 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 140 L C 2.466 179.283 176.870 -0.089 0.000 1.077 140 L CA 1.332 56.129 54.840 -0.073 0.000 0.747 140 L CB -0.848 41.158 42.059 -0.089 0.000 0.896 140 L HN -0.043 nan 8.230 nan 0.000 0.432 141 L N -0.811 120.342 121.223 -0.118 0.000 2.141 141 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 141 L C 2.324 179.123 176.870 -0.118 0.000 1.094 141 L CA 0.963 55.720 54.840 -0.139 0.000 0.763 141 L CB -0.245 41.702 42.059 -0.186 0.000 0.908 141 L HN 0.273 nan 8.230 nan 0.000 0.437 142 L N -0.595 120.568 121.223 -0.099 0.000 2.362 142 L HA -0.172 4.168 4.340 -0.000 0.000 0.219 142 L C 2.207 179.054 176.870 -0.038 0.000 1.134 142 L CA 0.918 55.723 54.840 -0.059 0.000 0.807 142 L CB -0.308 41.741 42.059 -0.017 0.000 0.927 142 L HN 0.214 nan 8.230 nan 0.000 0.447 143 K N -0.726 119.648 120.400 -0.044 0.000 2.432 143 K HA 0.006 4.326 4.320 -0.000 0.000 0.196 143 K C 1.143 177.720 176.600 -0.038 0.000 1.038 143 K CA -0.041 56.227 56.287 -0.032 0.000 0.986 143 K CB 0.188 32.672 32.500 -0.027 0.000 0.782 143 K HN 0.087 nan 8.250 nan 0.000 0.485 144 S N 1.032 116.699 115.700 -0.055 0.000 2.584 144 S HA -0.035 4.435 4.470 -0.000 0.000 0.270 144 S C 0.571 175.141 174.600 -0.050 0.000 1.346 144 S CA -0.534 57.630 58.200 -0.060 0.000 1.018 144 S CB 0.744 63.893 63.200 -0.086 0.000 0.899 144 S HN 0.069 nan 8.310 nan 0.000 0.542 145 D N 1.923 122.294 120.400 -0.049 0.000 2.218 145 D HA 0.106 4.746 4.640 -0.000 0.000 0.204 145 D C 0.478 176.749 176.300 -0.049 0.000 0.976 145 D CA 1.565 55.539 54.000 -0.042 0.000 0.853 145 D CB -0.049 40.725 40.800 -0.042 0.000 0.939 145 D HN 0.587 nan 8.370 nan 0.000 0.481 146 A N 0.036 122.816 122.820 -0.067 0.000 3.330 146 A HA 0.540 4.860 4.320 -0.000 0.000 0.256 146 A C 0.443 177.965 177.584 -0.103 0.000 1.185 146 A CA -0.239 51.751 52.037 -0.077 0.000 0.940 146 A CB 0.131 19.080 19.000 -0.085 0.000 1.397 146 A HN 0.065 nan 8.150 nan 0.000 0.678 147 G N 0.377 109.114 108.800 -0.105 0.000 2.432 147 G HA2 0.440 4.400 3.960 -0.000 0.000 0.239 147 G HA3 0.440 4.400 3.960 -0.000 0.000 0.239 147 G C 0.119 174.931 174.900 -0.147 0.000 1.291 147 G CA 0.498 45.518 45.100 -0.134 0.000 0.863 147 G HN 0.862 nan 8.290 nan 0.000 0.560 148 S N 0.711 116.308 115.700 -0.172 0.000 2.552 148 S HA 0.482 4.952 4.470 -0.000 0.000 0.314 148 S C -0.857 173.628 174.600 -0.191 0.000 1.099 148 S CA -0.706 57.389 58.200 -0.174 0.000 1.070 148 S CB 0.974 64.052 63.200 -0.203 0.000 0.998 148 S HN 0.624 nan 8.310 nan 0.000 0.474 149 L N 6.768 127.888 121.223 -0.172 0.000 2.305 149 L HA 0.765 5.105 4.340 -0.000 0.000 0.284 149 L C -1.380 175.359 176.870 -0.218 0.000 1.013 149 L CA -0.300 54.398 54.840 -0.237 0.000 0.819 149 L CB 1.490 43.423 42.059 -0.209 0.000 1.227 149 L HN 0.447 nan 8.230 nan 0.000 0.417 150 V N 5.843 125.585 119.914 -0.288 0.000 2.531 150 V HA 0.491 4.611 4.120 -0.000 0.000 0.301 150 V C -0.411 175.556 176.094 -0.211 0.000 1.034 150 V CA -0.425 61.786 62.300 -0.148 0.000 0.865 150 V CB 1.417 33.195 31.823 -0.075 0.000 0.995 150 V HN 0.543 nan 8.190 nan 0.000 0.424 151 F N 1.293 121.316 119.950 0.123 0.000 2.440 151 F HA 0.566 5.093 4.527 -0.000 0.000 0.328 151 F C 0.949 176.798 175.800 0.083 0.000 1.070 151 F CA -0.514 57.565 58.000 0.131 0.000 1.011 151 F CB 1.554 40.594 39.000 0.067 0.000 1.226 151 F HN 0.302 nan 8.300 nan 0.000 0.491 152 T N 1.178 115.906 114.554 0.291 0.000 2.744 152 T HA 0.392 4.742 4.350 -0.000 0.000 0.291 152 T C -0.086 174.683 174.700 0.115 0.000 0.957 152 T CA -0.391 61.821 62.100 0.187 0.000 1.002 152 T CB 1.380 70.369 68.868 0.202 0.000 0.919 152 T HN 0.610 nan 8.240 nan 0.000 0.468 153 S N 2.304 118.041 115.700 0.061 0.000 2.788 153 S HA 0.888 5.358 4.470 -0.000 0.000 0.291 153 S C -0.522 174.061 174.600 -0.027 0.000 1.061 153 S CA -0.559 57.621 58.200 -0.034 0.000 0.923 153 S CB 1.488 64.643 63.200 -0.074 0.000 1.339 153 S HN 0.691 nan 8.310 nan 0.000 0.591 154 S N -0.827 114.819 115.700 -0.090 0.000 2.567 154 S HA 0.351 4.821 4.470 -0.000 0.000 0.270 154 S C 0.757 175.277 174.600 -0.133 0.000 1.152 154 S CA 0.247 58.405 58.200 -0.070 0.000 0.835 154 S CB 0.794 63.977 63.200 -0.028 0.000 1.115 154 S HN 1.060 nan 8.310 nan 0.000 0.459 155 S N 1.566 117.186 115.700 -0.133 0.000 2.402 155 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 155 S C 1.775 176.277 174.600 -0.164 0.000 1.030 155 S CA 1.871 59.985 58.200 -0.144 0.000 1.003 155 S CB -1.267 61.854 63.200 -0.132 0.000 0.813 155 S HN 1.561 nan 8.310 nan 0.000 0.477 156 V N -0.907 118.886 119.914 -0.202 0.000 3.573 156 V HA 0.485 4.605 4.120 -0.000 0.000 0.270 156 V C 1.831 177.918 176.094 -0.011 0.000 1.221 156 V CA 0.659 62.894 62.300 -0.109 0.000 1.163 156 V CB -0.999 30.699 31.823 -0.207 0.000 0.847 156 V HN 0.475 nan 8.190 nan 0.000 0.468 157 G N 0.378 109.049 108.800 -0.215 0.000 2.985 157 G HA2 0.093 4.053 3.960 -0.000 0.000 0.209 157 G HA3 0.093 4.053 3.960 -0.000 0.000 0.209 157 G C 1.507 175.772 174.900 -1.059 0.000 1.165 157 G CA 0.067 44.892 45.100 -0.458 0.000 0.776 157 G HN 0.511 nan 8.290 nan 0.000 0.541 158 R N -1.362 118.737 120.500 -0.668 0.000 2.257 158 R HA 0.310 4.650 4.340 -0.000 0.000 0.195 158 R C 0.497 176.647 176.300 -0.249 0.000 0.921 158 R CA 0.156 55.912 56.100 -0.573 0.000 1.069 158 R CB 0.355 30.484 30.300 -0.284 0.000 1.115 158 R HN 0.292 nan 8.270 nan 0.000 0.571 159 Q N -0.101 119.697 119.800 -0.003 0.000 2.295 159 Q HA 0.483 4.823 4.340 -0.000 0.000 0.259 159 Q C -0.812 175.358 176.000 0.282 0.000 0.966 159 Q CA -0.427 55.505 55.803 0.215 0.000 0.763 159 Q CB 1.799 30.590 28.738 0.088 0.000 1.283 159 Q HN 0.259 nan 8.270 nan 0.000 0.445 160 G N 3.639 112.659 108.800 0.368 0.000 2.432 160 G HA2 0.412 4.372 3.960 -0.000 0.000 0.239 160 G HA3 0.412 4.372 3.960 -0.000 0.000 0.239 160 G C -0.622 174.385 174.900 0.178 0.000 1.291 160 G CA -0.313 44.923 45.100 0.228 0.000 0.863 160 G HN 0.491 nan 8.290 nan 0.000 0.560 161 R N 0.809 121.451 120.500 0.236 0.000 2.771 161 R HA 0.561 4.901 4.340 -0.000 0.000 0.274 161 R C 0.038 176.543 176.300 0.341 0.000 0.987 161 R CA -0.828 55.435 56.100 0.271 0.000 0.908 161 R CB 1.625 32.108 30.300 0.305 0.000 1.213 161 R HN 0.732 nan 8.270 nan 0.000 0.468 162 A N 2.019 124.971 122.820 0.220 0.000 2.587 162 A HA 0.002 4.322 4.320 -0.000 0.000 0.235 162 A C 0.506 178.142 177.584 0.086 0.000 1.044 162 A CA 0.624 52.744 52.037 0.138 0.000 0.754 162 A CB -0.173 18.876 19.000 0.081 0.000 0.968 162 A HN 0.897 nan 8.150 nan 0.000 0.509 163 N N 0.053 118.756 118.700 0.004 0.000 2.980 163 N HA -0.196 4.544 4.740 -0.000 0.000 0.213 163 N C 0.130 175.485 175.510 -0.258 0.000 0.892 163 N CA 2.114 55.060 53.050 -0.174 0.000 1.025 163 N CB -1.476 36.815 38.487 -0.327 0.000 1.030 163 N HN 0.849 nan 8.380 nan 0.000 0.585 164 W N 2.135 123.492 121.300 0.094 0.000 3.290 164 W HA 0.415 5.075 4.660 -0.000 0.000 0.287 164 W C 1.927 178.520 176.519 0.124 0.000 1.288 164 W CA 0.567 57.982 57.345 0.117 0.000 1.725 164 W CB -0.072 29.474 29.460 0.143 0.000 1.103 164 W HN 0.338 nan 8.180 nan 0.000 0.670 165 G N 2.055 111.022 108.800 0.278 0.000 2.685 165 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.357 165 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.357 165 G C 1.437 176.374 174.900 0.063 0.000 1.272 165 G CA 2.014 47.283 45.100 0.282 0.000 0.972 165 G HN 0.427 nan 8.290 nan 0.000 0.550 166 A N -1.908 120.795 122.820 -0.196 0.000 1.930 166 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 166 A C 2.217 179.598 177.584 -0.338 0.000 1.175 166 A CA 2.342 53.852 52.037 -0.878 0.000 0.627 166 A CB -0.583 17.925 19.000 -0.820 0.000 0.815 166 A HN 1.033 nan 8.150 nan 0.000 0.443 167 Y N 0.731 120.959 120.300 -0.119 0.000 2.081 167 Y HA -0.235 4.315 4.550 0.000 0.000 0.280 167 Y C 2.758 178.670 175.900 0.021 0.000 1.163 167 Y CA 1.363 59.467 58.100 0.006 0.000 1.135 167 Y CB -0.713 37.862 38.460 0.193 0.000 0.970 167 Y HN 0.327 nan 8.280 nan 0.000 0.498 168 A N 0.089 122.996 122.820 0.144 0.000 1.865 168 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 168 A C 2.470 180.090 177.584 0.061 0.000 1.191 168 A CA 2.284 54.390 52.037 0.116 0.000 0.623 168 A CB -1.590 17.550 19.000 0.234 0.000 0.826 168 A HN 0.580 nan 8.150 nan 0.000 0.444 169 A N 0.166 122.948 122.820 -0.064 0.000 1.940 169 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 169 A C 2.523 180.055 177.584 -0.086 0.000 1.176 169 A CA 2.563 54.548 52.037 -0.087 0.000 0.631 169 A CB -0.960 17.953 19.000 -0.145 0.000 0.814 169 A HN 1.087 nan 8.150 nan 0.000 0.446 170 S N -1.021 114.558 115.700 -0.200 0.000 2.406 170 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 170 S C 1.757 176.240 174.600 -0.195 0.000 1.020 170 S CA 1.213 59.291 58.200 -0.204 0.000 0.965 170 S CB -0.101 62.953 63.200 -0.243 0.000 0.798 170 S HN 0.392 nan 8.310 nan 0.000 0.488 171 K N 0.529 120.782 120.400 -0.244 0.000 2.186 171 K HA 0.290 4.610 4.320 -0.000 0.000 0.202 171 K C 1.503 178.016 176.600 -0.145 0.000 1.052 171 K CA 0.369 56.502 56.287 -0.256 0.000 0.965 171 K CB -0.842 31.417 32.500 -0.402 0.000 0.746 171 K HN 0.434 nan 8.250 nan 0.000 0.457 172 F N 1.831 121.675 119.950 -0.178 0.000 2.095 172 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 172 F C 2.362 178.080 175.800 -0.137 0.000 1.104 172 F CA 1.556 59.479 58.000 -0.128 0.000 1.232 172 F CB -0.668 38.280 39.000 -0.087 0.000 0.987 172 F HN 0.018 nan 8.300 nan 0.000 0.475 173 A N -0.852 121.997 122.820 0.048 0.000 1.978 173 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 173 A C 2.211 179.711 177.584 -0.140 0.000 1.170 173 A CA 2.326 54.336 52.037 -0.045 0.000 0.636 173 A CB -1.276 17.686 19.000 -0.064 0.000 0.810 173 A HN 0.384 nan 8.150 nan 0.000 0.448 174 T N -0.174 114.273 114.554 -0.179 0.000 2.812 174 T HA -0.088 4.262 4.350 -0.000 0.000 0.264 174 T C 1.799 176.311 174.700 -0.313 0.000 1.042 174 T CA 1.300 63.228 62.100 -0.286 0.000 1.140 174 T CB -0.207 68.532 68.868 -0.215 0.000 0.870 174 T HN 0.499 nan 8.240 nan 0.000 0.445 175 E N 0.971 121.033 120.200 -0.231 0.000 2.085 175 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 175 E C 2.545 179.039 176.600 -0.177 0.000 0.994 175 E CA 1.298 57.572 56.400 -0.210 0.000 0.801 175 E CB -0.736 28.812 29.700 -0.252 0.000 0.743 175 E HN 0.569 nan 8.360 nan 0.000 0.453 176 G N 1.358 110.071 108.800 -0.146 0.000 2.421 176 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 176 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 176 G C 1.661 176.480 174.900 -0.136 0.000 1.171 176 G CA 1.057 46.094 45.100 -0.105 0.000 0.775 176 G HN 0.221 nan 8.290 nan 0.000 0.543 177 M N -0.138 119.336 119.600 -0.210 0.000 2.117 177 M HA 0.002 4.482 4.480 -0.000 0.000 0.262 177 M C 2.441 178.585 176.300 -0.260 0.000 1.065 177 M CA 1.682 56.833 55.300 -0.248 0.000 1.114 177 M CB -0.134 32.247 32.600 -0.365 0.000 1.361 177 M HN 0.277 nan 8.290 nan 0.000 0.408 178 M N 0.298 119.674 119.600 -0.372 0.000 2.117 178 M HA -0.250 4.230 4.480 -0.000 0.000 0.262 178 M C 1.790 178.082 176.300 -0.014 0.000 1.065 178 M CA 2.004 57.208 55.300 -0.160 0.000 1.114 178 M CB -0.833 31.710 32.600 -0.095 0.000 1.361 178 M HN 0.451 nan 8.290 nan 0.000 0.408 179 Q N -0.685 119.084 119.800 -0.053 0.000 2.079 179 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 179 Q C 2.120 178.123 176.000 0.005 0.000 0.974 179 Q CA 1.634 57.425 55.803 -0.019 0.000 0.840 179 Q CB -0.115 28.598 28.738 -0.042 0.000 0.898 179 Q HN 0.431 nan 8.270 nan 0.000 0.430 180 V N 1.188 121.099 119.914 -0.006 0.000 2.295 180 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 180 V C 2.214 178.347 176.094 0.065 0.000 1.049 180 V CA 1.616 63.924 62.300 0.013 0.000 1.024 180 V CB -0.498 31.324 31.823 -0.003 0.000 0.648 180 V HN 0.328 nan 8.190 nan 0.000 0.447 181 L N 0.024 121.320 121.223 0.121 0.000 2.046 181 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 181 L C 2.709 179.742 176.870 0.272 0.000 1.077 181 L CA 1.649 56.646 54.840 0.262 0.000 0.747 181 L CB -0.797 41.455 42.059 0.321 0.000 0.896 181 L HN 0.356 nan 8.230 nan 0.000 0.432 182 A N -0.339 122.587 122.820 0.177 0.000 1.902 182 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 182 A C 1.992 179.640 177.584 0.106 0.000 1.181 182 A CA 2.166 54.292 52.037 0.148 0.000 0.623 182 A CB -0.635 18.425 19.000 0.101 0.000 0.818 182 A HN 0.409 nan 8.150 nan 0.000 0.443 183 D N -0.485 119.952 120.400 0.062 0.000 2.117 183 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 183 D C 1.967 178.257 176.300 -0.016 0.000 0.987 183 D CA 1.504 55.516 54.000 0.019 0.000 0.829 183 D CB -0.165 40.636 40.800 0.003 0.000 0.961 183 D HN 0.627 nan 8.370 nan 0.000 0.460 184 E N -1.337 118.837 120.200 -0.044 0.000 2.150 184 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 184 E C 0.713 177.083 176.600 -0.383 0.000 0.985 184 E CA 0.654 56.915 56.400 -0.232 0.000 0.814 184 E CB 0.013 29.514 29.700 -0.331 0.000 0.752 184 E HN 0.461 nan 8.360 nan 0.000 0.466 185 Y N 0.502 120.820 120.300 0.030 0.000 2.681 185 Y HA 0.106 4.656 4.550 0.000 0.000 0.267 185 Y C 1.213 177.124 175.900 0.018 0.000 1.166 185 Y CA -0.505 57.610 58.100 0.024 0.000 1.209 185 Y CB 0.046 38.524 38.460 0.031 0.000 1.161 185 Y HN -0.080 nan 8.280 nan 0.000 0.534 186 Q N 0.928 120.783 119.800 0.092 0.000 2.746 186 Q HA -0.368 3.972 4.340 -0.000 0.000 0.484 186 Q C 1.567 177.614 176.000 0.077 0.000 0.488 186 Q CA 2.917 58.758 55.803 0.064 0.000 1.016 186 Q CB -0.314 28.442 28.738 0.030 0.000 1.748 186 Q HN 0.475 nan 8.270 nan 0.000 1.129 187 Q N -0.454 119.380 119.800 0.057 0.000 2.425 187 Q HA 0.075 4.415 4.340 -0.000 0.000 0.204 187 Q C 1.855 177.885 176.000 0.049 0.000 0.933 187 Q CA 0.531 56.359 55.803 0.042 0.000 0.939 187 Q CB 0.196 28.950 28.738 0.026 0.000 1.044 187 Q HN 0.405 nan 8.270 nan 0.000 0.513 188 R N 0.079 120.632 120.500 0.088 0.000 2.075 188 R HA 0.089 4.429 4.340 -0.000 0.000 0.232 188 R C 0.707 177.043 176.300 0.060 0.000 1.126 188 R CA 0.829 56.989 56.100 0.100 0.000 0.963 188 R CB 0.223 30.644 30.300 0.201 0.000 0.858 188 R HN 0.115 nan 8.270 nan 0.000 0.435 189 L N 0.090 121.356 121.223 0.072 0.000 2.393 189 L HA 0.433 4.773 4.340 -0.000 0.000 0.260 189 L C -0.545 176.329 176.870 0.007 0.000 1.002 189 L CA -1.006 53.820 54.840 -0.023 0.000 0.818 189 L CB 2.562 44.533 42.059 -0.148 0.000 1.369 189 L HN -0.062 nan 8.230 nan 0.000 0.412 190 R N 1.128 121.606 120.500 -0.036 0.000 2.254 190 R HA 0.600 4.940 4.340 -0.000 0.000 0.318 190 R C -1.247 175.053 176.300 0.002 0.000 1.031 190 R CA -0.473 55.616 56.100 -0.018 0.000 0.905 190 R CB 1.592 31.847 30.300 -0.076 0.000 1.050 190 R HN 0.260 nan 8.270 nan 0.000 0.456 191 V N 4.149 124.105 119.914 0.071 0.000 2.525 191 V HA 0.433 4.553 4.120 -0.000 0.000 0.299 191 V C -0.435 175.766 176.094 0.178 0.000 1.034 191 V CA -0.918 61.462 62.300 0.132 0.000 0.863 191 V CB 1.612 33.555 31.823 0.200 0.000 0.999 191 V HN 0.824 nan 8.190 nan 0.000 0.423 192 N N 1.868 120.694 118.700 0.211 0.000 2.732 192 N HA 0.572 5.312 4.740 -0.000 0.000 0.259 192 N C -1.524 174.152 175.510 0.278 0.000 1.402 192 N CA -0.394 52.807 53.050 0.251 0.000 0.829 192 N CB 2.301 41.004 38.487 0.359 0.000 1.495 192 N HN 0.527 nan 8.380 nan 0.000 0.511 193 C N 0.875 120.316 119.300 0.234 0.000 2.454 193 C HA 0.657 5.117 4.460 -0.000 0.000 0.336 193 C C 0.189 175.291 174.990 0.186 0.000 1.189 193 C CA -0.500 58.636 59.018 0.197 0.000 1.877 193 C CB 0.516 28.310 27.740 0.091 0.000 2.348 193 C HN 0.510 nan 8.230 nan 0.000 0.508 194 I N 2.992 123.620 120.570 0.096 0.000 2.406 194 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 194 I C -0.492 175.646 176.117 0.034 0.000 0.999 194 I CA -0.148 61.164 61.300 0.022 0.000 1.124 194 I CB 1.379 39.227 38.000 -0.254 0.000 1.289 194 I HN 0.610 nan 8.210 nan 0.000 0.441 195 N N 9.029 127.753 118.700 0.040 0.000 2.500 195 N HA 0.300 5.040 4.740 -0.000 0.000 0.236 195 N C -1.849 173.702 175.510 0.067 0.000 1.022 195 N CA -2.355 50.717 53.050 0.037 0.000 0.935 195 N CB 1.245 39.730 38.487 -0.003 0.000 1.147 195 N HN 0.252 nan 8.380 nan 0.000 0.512 196 P HA 0.115 nan 4.420 nan 0.000 0.229 196 P C 0.615 177.972 177.300 0.096 0.000 1.160 196 P CA 0.637 63.836 63.100 0.164 0.000 0.777 196 P CB -0.073 31.760 31.700 0.221 0.000 0.814 197 G N -0.328 108.506 108.800 0.057 0.000 2.750 197 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.228 197 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.228 197 G C 0.150 175.066 174.900 0.028 0.000 1.367 197 G CA -0.625 44.491 45.100 0.027 0.000 0.871 197 G HN 0.458 nan 8.290 nan 0.000 0.560 198 G N -0.693 108.118 108.800 0.019 0.000 2.378 198 G HA2 0.623 4.583 3.960 -0.000 0.000 0.255 198 G HA3 0.623 4.583 3.960 -0.000 0.000 0.255 198 G C 0.068 174.985 174.900 0.028 0.000 1.270 198 G CA 1.373 46.488 45.100 0.025 0.000 0.876 198 G HN 1.177 nan 8.290 nan 0.000 0.521 199 T N 0.697 115.267 114.554 0.026 0.000 2.816 199 T HA 0.839 5.189 4.350 -0.000 0.000 0.299 199 T C -0.420 174.287 174.700 0.013 0.000 1.230 199 T CA -0.610 61.501 62.100 0.019 0.000 1.007 199 T CB 1.704 70.582 68.868 0.018 0.000 1.289 199 T HN 1.210 nan 8.240 nan 0.000 0.508 215 K N -1.295 119.110 120.400 0.009 0.000 3.572 215 K HA -0.277 4.043 4.320 -0.000 0.000 0.306 215 K C -1.092 175.516 176.600 0.013 0.000 1.286 215 K CA 1.504 57.797 56.287 0.011 0.000 1.010 215 K CB -1.566 30.941 32.500 0.012 0.000 1.268 215 K HN 0.350 nan 8.250 nan 0.000 0.438 216 L N 2.087 123.317 121.223 0.013 0.000 2.387 216 L HA 0.445 4.785 4.340 -0.000 0.000 0.266 216 L C 0.573 177.449 176.870 0.011 0.000 1.059 216 L CA -0.323 54.525 54.840 0.014 0.000 0.801 216 L CB 1.345 43.414 42.059 0.017 0.000 1.223 216 L HN 0.030 nan 8.230 nan 0.000 0.456 217 K N -0.017 120.390 120.400 0.012 0.000 2.087 217 K HA 0.498 4.818 4.320 -0.000 0.000 0.255 217 K C -0.176 176.426 176.600 0.004 0.000 0.988 217 K CA -0.509 55.783 56.287 0.009 0.000 0.915 217 K CB 1.089 33.597 32.500 0.013 0.000 1.043 217 K HN 0.763 nan 8.250 nan 0.000 0.457 218 T N -2.153 112.400 114.554 -0.002 0.000 2.902 218 T HA 0.216 4.566 4.350 -0.000 0.000 0.280 218 T C -1.935 172.751 174.700 -0.024 0.000 0.992 218 T CA -1.859 60.234 62.100 -0.011 0.000 1.015 218 T CB 1.236 70.096 68.868 -0.012 0.000 1.044 218 T HN 0.119 nan 8.240 nan 0.000 0.520 219 P HA -0.077 nan 4.420 nan 0.000 0.216 219 P C 1.696 178.941 177.300 -0.092 0.000 1.150 219 P CA 1.638 64.685 63.100 -0.088 0.000 0.843 219 P CB -0.335 31.300 31.700 -0.109 0.000 0.787 220 A N -0.075 122.709 122.820 -0.059 0.000 1.940 220 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 220 A C 1.992 179.561 177.584 -0.025 0.000 1.176 220 A CA 2.119 54.130 52.037 -0.044 0.000 0.631 220 A CB -1.433 17.556 19.000 -0.018 0.000 0.814 220 A HN 0.117 nan 8.150 nan 0.000 0.446 221 D N 0.057 120.449 120.400 -0.013 0.000 2.178 221 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 221 D C 1.666 177.974 176.300 0.014 0.000 0.980 221 D CA 1.664 55.666 54.000 0.003 0.000 0.842 221 D CB -0.316 40.487 40.800 0.005 0.000 0.948 221 D HN 0.772 nan 8.370 nan 0.000 0.472 222 I N -3.164 117.414 120.570 0.014 0.000 3.875 222 I HA 0.099 4.269 4.170 -0.000 0.000 0.329 222 I C 1.590 177.779 176.117 0.120 0.000 1.295 222 I CA -0.097 61.245 61.300 0.069 0.000 1.129 222 I CB 0.065 38.128 38.000 0.105 0.000 1.008 222 I HN -0.276 nan 8.210 nan 0.000 0.413 223 M N 1.427 121.046 119.600 0.033 0.000 2.279 223 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 223 M C -0.320 176.053 176.300 0.121 0.000 1.062 223 M CA 1.401 56.725 55.300 0.041 0.000 1.099 223 M CB -2.157 30.410 32.600 -0.055 0.000 1.394 223 M HN 0.176 nan 8.290 nan 0.000 0.426 224 P HA -0.180 nan 4.420 nan 0.000 0.216 224 P C 1.803 179.159 177.300 0.094 0.000 1.154 224 P CA 1.061 64.189 63.100 0.047 0.000 0.865 224 P CB -0.168 31.535 31.700 0.006 0.000 0.789 225 L N -2.188 119.096 121.223 0.101 0.000 2.093 225 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 225 L C 2.179 179.117 176.870 0.114 0.000 1.085 225 L CA 1.738 56.617 54.840 0.064 0.000 0.755 225 L CB -1.419 40.621 42.059 -0.030 0.000 0.904 225 L HN -0.062 nan 8.230 nan 0.000 0.435 226 Y N -0.829 119.521 120.300 0.084 0.000 2.181 226 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 226 Y C 2.404 178.451 175.900 0.245 0.000 1.146 226 Y CA 1.667 59.848 58.100 0.136 0.000 1.164 226 Y CB -0.458 38.018 38.460 0.026 0.000 0.982 226 Y HN 0.120 nan 8.280 nan 0.000 0.515 227 L N -2.172 119.237 121.223 0.310 0.000 2.027 227 L HA -0.233 4.107 4.340 -0.000 0.000 0.206 227 L C 2.302 179.221 176.870 0.081 0.000 1.074 227 L CA 1.445 56.393 54.840 0.179 0.000 0.745 227 L CB -0.664 41.350 42.059 -0.075 0.000 0.898 227 L HN 0.415 nan 8.230 nan 0.000 0.433 228 W N 0.834 122.080 121.300 -0.090 0.000 2.335 228 W HA -0.239 4.421 4.660 0.000 0.000 0.311 228 W C 2.187 178.605 176.519 -0.168 0.000 1.213 228 W CA 1.510 58.770 57.345 -0.140 0.000 1.274 228 W CB -0.229 29.128 29.460 -0.171 0.000 1.148 228 W HN -0.021 nan 8.180 nan 0.000 0.498 229 L N 0.274 121.409 121.223 -0.148 0.000 2.362 229 L HA -0.215 4.125 4.340 -0.000 0.000 0.219 229 L C 2.115 178.775 176.870 -0.350 0.000 1.134 229 L CA 0.627 55.236 54.840 -0.386 0.000 0.807 229 L CB -0.529 41.410 42.059 -0.199 0.000 0.927 229 L HN 0.084 nan 8.230 nan 0.000 0.447 230 M N -1.175 118.259 119.600 -0.277 0.000 2.492 230 M HA 0.200 4.680 4.480 -0.000 0.000 0.255 230 M C 1.195 177.315 176.300 -0.300 0.000 1.139 230 M CA 0.223 55.327 55.300 -0.326 0.000 1.096 230 M CB -0.585 31.716 32.600 -0.499 0.000 1.360 230 M HN 0.066 nan 8.290 nan 0.000 0.480 231 G N -0.141 108.489 108.800 -0.284 0.000 2.547 231 G HA2 0.223 4.183 3.960 -0.000 0.000 0.291 231 G HA3 0.223 4.183 3.960 -0.000 0.000 0.291 231 G C 0.102 174.843 174.900 -0.266 0.000 1.211 231 G CA -0.393 44.572 45.100 -0.226 0.000 0.950 231 G HN 0.131 nan 8.290 nan 0.000 0.504 232 D N -0.321 119.970 120.400 -0.180 0.000 2.310 232 D HA -0.066 4.574 4.640 -0.000 0.000 0.212 232 D C 1.631 177.815 176.300 -0.194 0.000 0.965 232 D CA 0.587 54.487 54.000 -0.166 0.000 0.879 232 D CB 0.138 40.880 40.800 -0.097 0.000 0.921 232 D HN 0.304 nan 8.370 nan 0.000 0.510 233 D N -0.202 120.073 120.400 -0.208 0.000 2.309 233 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 233 D C 1.565 177.672 176.300 -0.321 0.000 0.968 233 D CA 0.724 54.633 54.000 -0.151 0.000 0.882 233 D CB -0.123 40.697 40.800 0.034 0.000 0.918 233 D HN 0.230 nan 8.370 nan 0.000 0.503 234 S N -0.826 114.452 115.700 -0.702 0.000 2.572 234 S HA 0.198 4.668 4.470 -0.000 0.000 0.228 234 S C 1.494 175.831 174.600 -0.438 0.000 0.963 234 S CA -0.528 57.130 58.200 -0.902 0.000 0.939 234 S CB 0.433 62.566 63.200 -1.778 0.000 0.804 234 S HN 0.014 nan 8.310 nan 0.000 0.480 235 R N 1.636 121.973 120.500 -0.272 0.000 2.117 235 R HA 0.071 4.411 4.340 -0.000 0.000 0.243 235 R C 1.903 178.142 176.300 -0.102 0.000 1.143 235 R CA 1.368 57.367 56.100 -0.169 0.000 0.968 235 R CB -0.159 30.070 30.300 -0.119 0.000 0.863 235 R HN 0.414 nan 8.270 nan 0.000 0.444 236 R N 0.372 120.833 120.500 -0.065 0.000 2.320 236 R HA 0.067 4.407 4.340 -0.000 0.000 0.211 236 R C -0.320 175.992 176.300 0.021 0.000 0.931 236 R CA 0.295 56.389 56.100 -0.011 0.000 1.071 236 R CB 0.389 30.698 30.300 0.015 0.000 1.025 236 R HN -0.088 nan 8.270 nan 0.000 0.495 237 K N 1.266 121.667 120.400 0.002 0.000 2.263 237 K HA 0.235 4.555 4.320 -0.000 0.000 0.272 237 K C -0.304 176.355 176.600 0.098 0.000 1.033 237 K CA -0.051 56.297 56.287 0.102 0.000 0.884 237 K CB 2.070 34.668 32.500 0.164 0.000 1.107 237 K HN -0.168 nan 8.250 nan 0.000 0.460 238 T N -0.916 113.707 114.554 0.116 0.000 2.883 238 T HA 0.521 4.871 4.350 -0.000 0.000 0.301 238 T C 0.321 175.079 174.700 0.097 0.000 1.158 238 T CA 0.466 62.630 62.100 0.106 0.000 1.007 238 T CB 1.192 70.105 68.868 0.075 0.000 1.186 238 T HN 0.748 nan 8.240 nan 0.000 0.499 239 G N 1.982 110.838 108.800 0.093 0.000 2.143 239 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 239 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 239 G C -0.004 174.892 174.900 -0.007 0.000 0.991 239 G CA 0.763 45.893 45.100 0.049 0.000 0.689 239 G HN 0.703 nan 8.290 nan 0.000 0.522 240 M N -0.541 119.048 119.600 -0.018 0.000 2.716 240 M HA 0.641 5.121 4.480 -0.000 0.000 0.307 240 M C -0.043 176.063 176.300 -0.323 0.000 1.223 240 M CA -0.641 54.517 55.300 -0.237 0.000 0.871 240 M CB 2.476 34.828 32.600 -0.413 0.000 1.739 240 M HN 0.105 nan 8.290 nan 0.000 0.475 241 T N 1.164 115.428 114.554 -0.483 0.000 2.841 241 T HA 0.711 5.061 4.350 -0.000 0.000 0.285 241 T C -1.686 172.734 174.700 -0.467 0.000 0.991 241 T CA -0.395 61.519 62.100 -0.309 0.000 0.966 241 T CB 0.451 69.211 68.868 -0.180 0.000 0.962 241 T HN 0.357 nan 8.240 nan 0.000 0.438 242 F N 2.590 122.532 119.950 -0.013 0.000 2.508 242 F HA 0.492 5.019 4.527 -0.000 0.000 0.325 242 F C 0.324 176.095 175.800 -0.047 0.000 1.090 242 F CA -1.015 56.969 58.000 -0.027 0.000 0.945 242 F CB 1.600 40.599 39.000 -0.002 0.000 1.156 242 F HN 0.388 nan 8.300 nan 0.000 0.463 243 D N 1.540 122.010 120.400 0.117 0.000 2.232 243 D HA 0.373 5.013 4.640 -0.000 0.000 0.242 243 D C 0.664 176.997 176.300 0.054 0.000 1.093 243 D CA -0.075 53.958 54.000 0.054 0.000 0.845 243 D CB 1.979 42.786 40.800 0.011 0.000 1.124 243 D HN 0.626 nan 8.370 nan 0.000 0.467 244 A N 3.155 126.008 122.820 0.055 0.000 2.014 244 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 244 A C 0.786 178.393 177.584 0.039 0.000 1.163 244 A CA 1.008 53.081 52.037 0.060 0.000 0.652 244 A CB 0.014 19.089 19.000 0.125 0.000 0.808 244 A HN 0.560 nan 8.150 nan 0.000 0.449 245 Q N 0.900 120.718 119.800 0.030 0.000 2.700 245 Q HA 0.306 4.646 4.340 -0.000 0.000 0.249 245 Q C -2.436 173.567 176.000 0.005 0.000 1.033 245 Q CA -1.718 54.095 55.803 0.017 0.000 0.804 245 Q CB 1.266 30.016 28.738 0.020 0.000 1.164 245 Q HN 0.463 nan 8.270 nan 0.000 0.500 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 246 P CB 0.000 31.691 31.700 -0.016 0.000 0.726