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 1rmt_1_C DATA FIRST_RESID 4 DATA SEQUENCE SPLNPGTNVA RLAEQAPIHW VSVAQIENSL AGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTF SPESEDYLKN PVFWEKMNNG WDEFSIPKEV ARQLIDMHVR DATA SEQUENCE RGDAIFFVTG RSPTKTETVS KTLADNFHIP ATNMNPVIFA GDKPGQNTKS DATA SEQUENCE QWLQDKNIRI FYGDSDNDIT AARDVGARGI RILRASNSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.004 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.203 63.200 0.005 0.000 0.593 5 P HA 0.241 nan 4.420 nan 0.000 0.269 5 P C 1.038 178.340 177.300 0.003 0.000 1.209 5 P CA -0.681 62.421 63.100 0.003 0.000 0.776 5 P CB 0.481 32.183 31.700 0.003 0.000 0.876 6 L N 1.618 122.843 121.223 0.002 0.000 2.046 6 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 6 L C 0.342 177.213 176.870 0.001 0.000 1.077 6 L CA 1.821 56.662 54.840 0.002 0.000 0.747 6 L CB -0.346 41.714 42.059 0.001 0.000 0.896 6 L HN 0.345 nan 8.230 nan 0.000 0.432 7 N N 0.158 118.858 118.700 0.001 0.000 2.904 7 N HA 0.262 5.001 4.740 -0.001 0.000 0.257 7 N C -1.778 173.733 175.510 0.002 0.000 1.363 7 N CA -0.644 52.407 53.050 0.001 0.000 0.856 7 N CB 0.845 39.333 38.487 0.001 0.000 1.166 7 N HN 0.295 nan 8.380 nan 0.000 0.499 8 P HA 0.017 nan 4.420 nan 0.000 0.219 8 P C 0.834 178.136 177.300 0.002 0.000 1.150 8 P CA 0.851 63.953 63.100 0.003 0.000 0.814 8 P CB 0.573 32.275 31.700 0.003 0.000 0.787 9 G N -0.985 107.817 108.800 0.002 0.000 2.750 9 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.228 9 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.228 9 G C -0.483 174.418 174.900 0.002 0.000 1.367 9 G CA -0.050 45.051 45.100 0.002 0.000 0.871 9 G HN 0.625 nan 8.290 nan 0.000 0.560 10 T N -0.989 113.567 114.554 0.002 0.000 2.665 10 T HA 0.670 5.019 4.350 -0.001 0.000 0.303 10 T C -0.761 173.941 174.700 0.003 0.000 1.334 10 T CA 0.524 62.626 62.100 0.003 0.000 1.011 10 T CB 1.470 70.340 68.868 0.003 0.000 1.573 10 T HN 2.043 nan 8.240 nan 0.000 0.492 11 N N -0.808 117.894 118.700 0.003 0.000 2.732 11 N HA 0.445 5.185 4.740 -0.001 0.000 0.259 11 N C 0.149 175.661 175.510 0.004 0.000 1.402 11 N CA -0.677 52.375 53.050 0.003 0.000 0.829 11 N CB 1.131 39.620 38.487 0.004 0.000 1.495 11 N HN 0.290 nan 8.380 nan 0.000 0.511 12 V N -0.048 119.868 119.914 0.003 0.000 2.809 12 V HA 0.040 4.159 4.120 -0.001 0.000 0.256 12 V C 2.005 178.102 176.094 0.005 0.000 1.080 12 V CA 2.014 64.316 62.300 0.003 0.000 1.102 12 V CB -1.118 30.707 31.823 0.002 0.000 0.705 12 V HN 0.844 nan 8.190 nan 0.000 0.475 13 A N 0.521 123.344 122.820 0.006 0.000 1.877 13 A HA -0.241 4.078 4.320 -0.001 0.000 0.216 13 A C 2.253 179.843 177.584 0.009 0.000 1.186 13 A CA 2.043 54.085 52.037 0.008 0.000 0.620 13 A CB -0.603 18.401 19.000 0.007 0.000 0.822 13 A HN 0.530 nan 8.150 nan 0.000 0.443 14 R N 0.093 120.598 120.500 0.009 0.000 2.081 14 R HA 0.007 4.347 4.340 -0.001 0.000 0.235 14 R C 1.846 178.152 176.300 0.011 0.000 1.131 14 R CA 1.566 57.673 56.100 0.010 0.000 0.960 14 R CB -0.865 29.441 30.300 0.009 0.000 0.856 14 R HN 0.511 nan 8.270 nan 0.000 0.436 15 L N -0.470 120.757 121.223 0.008 0.000 2.083 15 L HA -0.064 4.275 4.340 -0.001 0.000 0.209 15 L C 2.200 179.074 176.870 0.007 0.000 1.083 15 L CA 1.433 56.276 54.840 0.006 0.000 0.752 15 L CB -0.420 41.640 42.059 0.003 0.000 0.899 15 L HN 0.317 nan 8.230 nan 0.000 0.433 16 A N -1.257 121.568 122.820 0.009 0.000 2.195 16 A HA -0.004 4.316 4.320 -0.001 0.000 0.210 16 A C 0.996 178.590 177.584 0.018 0.000 1.165 16 A CA -0.242 51.801 52.037 0.010 0.000 0.806 16 A CB -0.214 18.791 19.000 0.009 0.000 0.847 16 A HN 0.321 nan 8.150 nan 0.000 0.482 17 E N 1.236 121.448 120.200 0.021 0.000 2.465 17 E HA 0.053 4.402 4.350 -0.001 0.000 0.260 17 E C -0.642 175.983 176.600 0.043 0.000 0.980 17 E CA 0.272 56.690 56.400 0.029 0.000 0.927 17 E CB 0.285 30.000 29.700 0.026 0.000 0.934 17 E HN 0.322 nan 8.360 nan 0.000 0.459 18 Q N 1.727 121.560 119.800 0.055 0.000 2.340 18 Q HA 0.430 4.769 4.340 -0.001 0.000 0.268 18 Q C -0.779 175.274 176.000 0.088 0.000 1.031 18 Q CA -0.724 55.132 55.803 0.089 0.000 0.804 18 Q CB 2.023 30.822 28.738 0.103 0.000 1.286 18 Q HN 0.614 nan 8.270 nan 0.000 0.448 19 A N 3.972 126.861 122.820 0.114 0.000 2.462 19 A HA 0.405 4.724 4.320 -0.001 0.000 0.243 19 A C -1.815 175.815 177.584 0.076 0.000 1.076 19 A CA -0.884 51.201 52.037 0.080 0.000 0.773 19 A CB -0.333 18.714 19.000 0.077 0.000 1.010 19 A HN 0.427 nan 8.150 nan 0.000 0.493 20 P HA 0.363 nan 4.420 nan 0.000 0.252 20 P C -0.976 176.297 177.300 -0.046 0.000 1.727 20 P CA 0.519 63.622 63.100 0.005 0.000 1.134 20 P CB -0.225 31.470 31.700 -0.008 0.000 1.876 21 I N 1.496 122.024 120.570 -0.071 0.000 2.509 21 I HA 0.223 4.393 4.170 -0.001 0.000 0.293 21 I C 0.643 176.639 176.117 -0.202 0.000 1.020 21 I CA -1.009 60.130 61.300 -0.269 0.000 1.088 21 I CB 2.279 39.910 38.000 -0.615 0.000 1.267 21 I HN 0.288 nan 8.210 nan 0.000 0.430 22 H N 5.828 124.727 119.070 -0.285 0.000 3.118 22 H HA 0.159 4.714 4.556 -0.001 0.000 0.266 22 H C -1.108 174.116 175.328 -0.172 0.000 1.465 22 H CA -0.674 55.285 56.048 -0.147 0.000 1.460 22 H CB 0.265 29.974 29.762 -0.088 0.000 1.661 22 H HN 0.454 nan 8.280 nan 0.000 0.516 23 W N 4.912 126.332 121.300 0.199 0.000 2.218 23 W HA 0.284 4.944 4.660 -0.001 0.000 0.326 23 W C -0.209 176.362 176.519 0.086 0.000 1.276 23 W CA -0.361 57.040 57.345 0.092 0.000 1.210 23 W CB 0.857 30.358 29.460 0.069 0.000 1.143 23 W HN 0.267 nan 8.180 nan 0.000 0.563 24 V N 0.035 120.117 119.914 0.279 0.000 3.078 24 V HA 0.791 4.910 4.120 -0.001 0.000 0.311 24 V C -0.232 175.950 176.094 0.147 0.000 1.138 24 V CA -1.193 61.199 62.300 0.152 0.000 1.007 24 V CB 1.328 33.161 31.823 0.016 0.000 1.045 24 V HN 0.539 nan 8.190 nan 0.000 0.432 25 S N 0.876 116.635 115.700 0.098 0.000 2.718 25 S HA 0.613 5.082 4.470 -0.001 0.000 0.300 25 S C 0.856 175.488 174.600 0.053 0.000 1.117 25 S CA -0.087 58.153 58.200 0.067 0.000 1.002 25 S CB 1.493 64.721 63.200 0.047 0.000 1.092 25 S HN 1.066 nan 8.310 nan 0.000 0.542 26 V N 1.382 121.317 119.914 0.034 0.000 2.332 26 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 26 V C 2.959 179.062 176.094 0.015 0.000 1.055 26 V CA 2.447 64.760 62.300 0.021 0.000 1.038 26 V CB -1.751 30.071 31.823 -0.001 0.000 0.651 26 V HN 1.008 nan 8.190 nan 0.000 0.450 27 A N -0.790 122.039 122.820 0.016 0.000 1.902 27 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 27 A C 2.187 179.783 177.584 0.020 0.000 1.181 27 A CA 1.954 53.998 52.037 0.013 0.000 0.623 27 A CB -0.448 18.561 19.000 0.015 0.000 0.818 27 A HN 0.633 nan 8.150 nan 0.000 0.443 28 Q N -0.605 119.215 119.800 0.034 0.000 2.119 28 Q HA -0.048 4.291 4.340 -0.001 0.000 0.201 28 Q C 1.988 178.011 176.000 0.038 0.000 0.972 28 Q CA 1.357 57.185 55.803 0.043 0.000 0.847 28 Q CB -0.292 28.484 28.738 0.062 0.000 0.903 28 Q HN 0.745 nan 8.270 nan 0.000 0.433 29 I N 0.753 121.347 120.570 0.040 0.000 2.179 29 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 29 I C 2.492 178.621 176.117 0.021 0.000 1.088 29 I CA 1.344 62.672 61.300 0.047 0.000 1.357 29 I CB -0.268 37.791 38.000 0.098 0.000 1.051 29 I HN 0.279 nan 8.210 nan 0.000 0.409 30 E N 1.240 121.435 120.200 -0.008 0.000 2.085 30 E HA -0.304 4.046 4.350 -0.001 0.000 0.194 30 E C 2.069 178.663 176.600 -0.010 0.000 0.994 30 E CA 1.572 57.949 56.400 -0.038 0.000 0.801 30 E CB -0.191 29.480 29.700 -0.048 0.000 0.743 30 E HN 0.431 nan 8.360 nan 0.000 0.453 31 N N 0.129 118.833 118.700 0.005 0.000 2.166 31 N HA -0.170 4.570 4.740 -0.001 0.000 0.186 31 N C 1.905 177.426 175.510 0.018 0.000 1.019 31 N CA 1.632 54.690 53.050 0.013 0.000 0.856 31 N CB -0.108 38.391 38.487 0.020 0.000 0.993 31 N HN 0.214 nan 8.380 nan 0.000 0.426 32 S N 0.144 115.858 115.700 0.023 0.000 2.507 32 S HA -0.011 4.458 4.470 -0.001 0.000 0.235 32 S C 1.769 176.383 174.600 0.024 0.000 0.988 32 S CA 0.444 58.660 58.200 0.027 0.000 0.944 32 S CB -0.238 62.981 63.200 0.032 0.000 0.762 32 S HN 0.362 nan 8.310 nan 0.000 0.526 33 L N 0.948 122.183 121.223 0.020 0.000 2.693 33 L HA 0.441 4.781 4.340 -0.001 0.000 0.235 33 L C 1.101 177.982 176.870 0.018 0.000 1.127 33 L CA -0.201 54.653 54.840 0.023 0.000 0.914 33 L CB -0.368 41.708 42.059 0.028 0.000 1.193 33 L HN 0.292 nan 8.230 nan 0.000 0.502 34 A N 0.562 123.390 122.820 0.014 0.000 2.548 34 A HA 0.366 4.686 4.320 -0.001 0.000 0.247 34 A C 1.469 179.062 177.584 0.015 0.000 1.067 34 A CA 0.970 53.014 52.037 0.012 0.000 0.757 34 A CB -0.297 18.709 19.000 0.011 0.000 0.996 34 A HN 0.623 nan 8.150 nan 0.000 0.504 35 G N 2.331 111.140 108.800 0.015 0.000 2.241 35 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.244 35 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.244 35 G C 0.505 175.416 174.900 0.019 0.000 0.998 35 G CA 0.346 45.456 45.100 0.016 0.000 0.621 35 G HN 0.909 nan 8.290 nan 0.000 0.519 36 R N 2.052 122.565 120.500 0.023 0.000 2.401 36 R HA 0.353 4.692 4.340 -0.001 0.000 0.299 36 R C -1.781 174.539 176.300 0.033 0.000 1.064 36 R CA -0.745 55.371 56.100 0.027 0.000 1.000 36 R CB 0.529 30.849 30.300 0.033 0.000 0.973 36 R HN 0.314 nan 8.270 nan 0.000 0.438 37 P HA 0.175 nan 4.420 nan 0.000 0.274 37 P C -2.526 174.802 177.300 0.047 0.000 1.256 37 P CA -1.482 61.639 63.100 0.035 0.000 0.795 37 P CB -0.297 31.421 31.700 0.029 0.000 1.038 38 P HA 0.064 nan 4.420 nan 0.000 0.264 38 P C -0.095 177.245 177.300 0.067 0.000 1.179 38 P CA 0.842 63.982 63.100 0.066 0.000 0.763 38 P CB 0.049 31.785 31.700 0.060 0.000 0.806 39 M N 0.285 119.935 119.600 0.084 0.000 2.716 39 M HA 0.807 5.287 4.480 -0.001 0.000 0.278 39 M C -1.455 174.905 176.300 0.100 0.000 1.281 39 M CA -1.400 53.945 55.300 0.076 0.000 0.814 39 M CB 2.052 34.687 32.600 0.058 0.000 1.719 39 M HN 0.172 nan 8.290 nan 0.000 0.457 40 A N 1.699 124.581 122.820 0.103 0.000 2.289 40 A HA 0.692 5.011 4.320 -0.001 0.000 0.298 40 A C -0.236 177.400 177.584 0.086 0.000 1.208 40 A CA -0.523 51.622 52.037 0.181 0.000 0.845 40 A CB 0.280 19.395 19.000 0.191 0.000 1.125 40 A HN 1.221 nan 8.150 nan 0.000 0.517 41 V N 0.292 120.259 119.914 0.089 0.000 3.001 41 V HA 1.022 5.141 4.120 -0.001 0.000 0.314 41 V C 0.115 176.221 176.094 0.019 0.000 1.099 41 V CA -0.065 62.185 62.300 -0.084 0.000 0.989 41 V CB 1.619 33.211 31.823 -0.385 0.000 1.040 41 V HN 1.402 nan 8.190 nan 0.000 0.434 42 G N 1.119 109.876 108.800 -0.071 0.000 2.574 42 G HA2 0.794 4.753 3.960 -0.001 0.000 0.299 42 G HA3 0.794 4.753 3.960 -0.001 0.000 0.299 42 G C -1.904 172.827 174.900 -0.280 0.000 1.298 42 G CA -0.713 44.472 45.100 0.142 0.000 0.952 42 G HN 0.670 nan 8.290 nan 0.000 0.477 43 F N 0.037 119.934 119.950 -0.089 0.000 2.561 43 F HA 0.331 4.857 4.527 -0.001 0.000 0.313 43 F C 0.099 175.856 175.800 -0.073 0.000 1.126 43 F CA -0.765 57.081 58.000 -0.256 0.000 0.918 43 F CB 2.549 41.432 39.000 -0.194 0.000 1.199 43 F HN 0.538 nan 8.300 nan 0.000 0.444 44 D N 1.812 122.141 120.400 -0.119 0.000 2.362 44 D HA 0.188 4.828 4.640 -0.001 0.000 0.238 44 D C 0.733 177.177 176.300 0.239 0.000 1.212 44 D CA 0.409 54.499 54.000 0.150 0.000 0.902 44 D CB 0.859 41.689 40.800 0.051 0.000 1.180 44 D HN 0.470 nan 8.370 nan 0.000 0.445 45 I N -0.085 120.606 120.570 0.202 0.000 2.834 45 I HA 0.022 4.192 4.170 -0.001 0.000 0.239 45 I C 0.309 176.526 176.117 0.166 0.000 1.073 45 I CA -0.014 61.386 61.300 0.166 0.000 1.459 45 I CB -0.133 37.920 38.000 0.088 0.000 1.288 45 I HN 0.315 nan 8.210 nan 0.000 0.455 46 D N 2.636 123.141 120.400 0.174 0.000 2.371 46 D HA 0.003 4.643 4.640 -0.001 0.000 0.256 46 D C -0.115 176.267 176.300 0.137 0.000 1.193 46 D CA 0.641 54.742 54.000 0.168 0.000 0.881 46 D CB 0.845 41.733 40.800 0.147 0.000 1.143 46 D HN 0.225 nan 8.370 nan 0.000 0.473 47 D N 1.229 121.716 120.400 0.145 0.000 3.079 47 D HA -0.160 4.480 4.640 -0.001 0.000 0.214 47 D C 0.939 177.323 176.300 0.139 0.000 1.145 47 D CA 1.314 55.407 54.000 0.155 0.000 0.958 47 D CB -0.827 40.042 40.800 0.115 0.000 1.117 47 D HN 0.401 nan 8.370 nan 0.000 0.416 48 T N -1.348 113.289 114.554 0.138 0.000 3.111 48 T HA 0.104 4.453 4.350 -0.001 0.000 0.236 48 T C 1.943 176.717 174.700 0.123 0.000 0.984 48 T CA 1.182 63.355 62.100 0.121 0.000 1.195 48 T CB 0.450 69.384 68.868 0.111 0.000 0.929 48 T HN 0.161 nan 8.240 nan 0.000 0.431 49 V N -1.267 118.725 119.914 0.130 0.000 3.523 49 V HA 0.531 4.650 4.120 -0.001 0.000 0.255 49 V C 0.232 176.497 176.094 0.285 0.000 1.226 49 V CA 0.064 62.425 62.300 0.102 0.000 1.092 49 V CB -0.153 31.581 31.823 -0.149 0.000 0.817 49 V HN 0.216 nan 8.190 nan 0.000 0.458 50 L N 0.675 122.048 121.223 0.250 0.000 2.386 50 L HA 0.521 4.860 4.340 -0.001 0.000 0.271 50 L C -1.002 176.043 176.870 0.291 0.000 0.993 50 L CA -0.757 54.248 54.840 0.276 0.000 0.819 50 L CB 2.397 44.596 42.059 0.234 0.000 1.294 50 L HN 0.220 nan 8.230 nan 0.000 0.414 51 F N 2.455 122.512 119.950 0.179 0.000 2.464 51 F HA 0.121 4.647 4.527 -0.002 0.000 0.353 51 F C 1.142 177.075 175.800 0.221 0.000 1.191 51 F CA -0.229 57.878 58.000 0.177 0.000 1.147 51 F CB 0.665 39.752 39.000 0.145 0.000 1.294 51 F HN 0.509 nan 8.300 nan 0.000 0.583 52 S N 0.726 116.413 115.700 -0.022 0.000 2.540 52 S HA 0.008 4.477 4.470 -0.001 0.000 0.218 52 S C 1.776 176.488 174.600 0.187 0.000 0.977 52 S CA 0.215 58.523 58.200 0.180 0.000 0.918 52 S CB 0.001 63.445 63.200 0.406 0.000 0.806 52 S HN 0.512 nan 8.310 nan 0.000 0.496 53 S N 3.562 119.086 115.700 -0.293 0.000 2.420 53 S HA -0.010 4.459 4.470 -0.001 0.000 0.237 53 S C -0.837 173.824 174.600 0.101 0.000 1.023 53 S CA 1.441 59.567 58.200 -0.125 0.000 0.991 53 S CB -1.228 61.678 63.200 -0.490 0.000 0.792 53 S HN 0.503 nan 8.310 nan 0.000 0.488 54 P HA -0.088 nan 4.420 nan 0.000 0.215 54 P C 1.682 179.014 177.300 0.054 0.000 1.157 54 P CA 1.406 64.574 63.100 0.113 0.000 0.874 54 P CB -0.396 31.385 31.700 0.135 0.000 0.790 55 G N -2.027 106.853 108.800 0.132 0.000 2.421 55 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 55 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 55 G C 1.218 176.282 174.900 0.274 0.000 1.143 55 G CA 0.182 45.352 45.100 0.116 0.000 0.784 55 G HN 0.160 nan 8.290 nan 0.000 0.541 56 F N -0.565 119.607 119.950 0.371 0.000 2.186 56 F HA 0.072 4.598 4.527 -0.001 0.000 0.299 56 F C 2.404 178.313 175.800 0.181 0.000 1.090 56 F CA 0.904 59.149 58.000 0.408 0.000 1.307 56 F CB -0.231 38.980 39.000 0.352 0.000 1.019 56 F HN 0.247 nan 8.300 nan 0.000 0.489 57 W N 1.164 122.519 121.300 0.092 0.000 2.379 57 W HA -0.199 4.460 4.660 -0.002 0.000 0.307 57 W C 2.518 178.918 176.519 -0.199 0.000 1.200 57 W CA 1.079 58.375 57.345 -0.082 0.000 1.297 57 W CB -0.302 29.121 29.460 -0.061 0.000 1.140 57 W HN -0.139 nan 8.180 nan 0.000 0.507 58 R N 0.908 121.238 120.500 -0.283 0.000 2.091 58 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 58 R C 2.384 178.450 176.300 -0.389 0.000 1.136 58 R CA 1.980 57.756 56.100 -0.540 0.000 0.959 58 R CB -1.325 28.498 30.300 -0.795 0.000 0.856 58 R HN 0.336 nan 8.270 nan 0.000 0.437 59 G N 0.925 109.686 108.800 -0.066 0.000 2.418 59 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 59 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 59 G C 1.559 176.241 174.900 -0.363 0.000 1.158 59 G CA 0.838 46.103 45.100 0.276 0.000 0.771 59 G HN 0.335 nan 8.290 nan 0.000 0.545 60 K N 0.534 120.371 120.400 -0.939 0.000 2.026 60 K HA -0.078 4.242 4.320 -0.001 0.000 0.208 60 K C 2.511 178.721 176.600 -0.649 0.000 1.048 60 K CA 1.347 56.911 56.287 -1.204 0.000 0.929 60 K CB -0.187 31.674 32.500 -1.065 0.000 0.713 60 K HN 0.200 nan 8.250 nan 0.000 0.439 61 K N -0.365 119.625 120.400 -0.682 0.000 2.097 61 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 61 K C 2.115 178.469 176.600 -0.411 0.000 1.049 61 K CA 1.853 57.792 56.287 -0.580 0.000 0.933 61 K CB -0.091 31.977 32.500 -0.720 0.000 0.717 61 K HN 0.186 nan 8.250 nan 0.000 0.442 62 T N 0.127 114.434 114.554 -0.412 0.000 2.809 62 T HA -0.021 4.328 4.350 -0.001 0.000 0.260 62 T C 1.332 175.749 174.700 -0.471 0.000 1.039 62 T CA 1.137 62.950 62.100 -0.477 0.000 1.141 62 T CB -0.065 68.429 68.868 -0.623 0.000 0.869 62 T HN 0.070 nan 8.240 nan 0.000 0.437 63 F N 1.136 121.013 119.950 -0.121 0.000 2.622 63 F HA 0.281 4.808 4.527 -0.000 0.000 0.288 63 F C 1.265 177.021 175.800 -0.073 0.000 1.120 63 F CA -0.198 57.766 58.000 -0.059 0.000 1.423 63 F CB 0.498 39.500 39.000 0.003 0.000 1.127 63 F HN 0.037 nan 8.300 nan 0.000 0.588 64 S N -0.477 115.234 115.700 0.018 0.000 2.605 64 S HA 0.272 4.742 4.470 -0.001 0.000 0.142 64 S C -2.319 172.223 174.600 -0.096 0.000 1.452 64 S CA -0.910 57.290 58.200 0.001 0.000 1.240 64 S CB 0.621 63.880 63.200 0.098 0.000 1.538 64 S HN -0.133 nan 8.310 nan 0.000 0.394 65 P HA -0.082 nan 4.420 nan 0.000 0.220 65 P C 0.718 177.968 177.300 -0.084 0.000 1.148 65 P CA 1.239 64.242 63.100 -0.162 0.000 0.803 65 P CB 0.118 31.720 31.700 -0.162 0.000 0.782 66 E N -0.430 119.746 120.200 -0.040 0.000 2.472 66 E HA 0.081 4.430 4.350 -0.001 0.000 0.196 66 E C 0.885 177.496 176.600 0.019 0.000 1.033 66 E CA 0.009 56.405 56.400 -0.007 0.000 0.886 66 E CB 0.374 30.072 29.700 -0.003 0.000 0.944 66 E HN 0.325 nan 8.360 nan 0.000 0.492 67 S N -0.609 115.110 115.700 0.032 0.000 2.819 67 S HA 0.305 4.775 4.470 -0.001 0.000 0.299 67 S C 0.000 174.673 174.600 0.122 0.000 1.192 67 S CA -0.880 57.359 58.200 0.065 0.000 0.847 67 S CB 1.208 64.442 63.200 0.057 0.000 1.224 67 S HN -0.136 nan 8.310 nan 0.000 0.537 68 E N 0.396 120.672 120.200 0.128 0.000 2.451 68 E HA 0.193 4.542 4.350 -0.001 0.000 0.194 68 E C -0.118 176.529 176.600 0.078 0.000 1.027 68 E CA 0.018 56.515 56.400 0.162 0.000 0.914 68 E CB -0.201 29.542 29.700 0.071 0.000 1.054 68 E HN 0.537 nan 8.360 nan 0.000 0.461 69 D N 0.501 120.961 120.400 0.101 0.000 2.218 69 D HA -0.186 4.453 4.640 -0.001 0.000 0.204 69 D C 1.810 178.120 176.300 0.016 0.000 0.976 69 D CA 0.799 54.831 54.000 0.052 0.000 0.853 69 D CB -0.342 40.498 40.800 0.066 0.000 0.939 69 D HN 0.509 nan 8.370 nan 0.000 0.481 70 Y N 0.011 120.224 120.300 -0.146 0.000 2.315 70 Y HA -0.108 4.442 4.550 -0.001 0.000 0.288 70 Y C 1.868 177.506 175.900 -0.437 0.000 1.154 70 Y CA 0.775 58.679 58.100 -0.327 0.000 1.229 70 Y CB -0.750 37.436 38.460 -0.457 0.000 0.980 70 Y HN -0.071 nan 8.280 nan 0.000 0.540 71 L N 0.457 121.195 121.223 -0.808 0.000 2.465 71 L HA -0.038 4.302 4.340 -0.001 0.000 0.224 71 L C 1.331 178.269 176.870 0.114 0.000 1.145 71 L CA 0.855 55.377 54.840 -0.529 0.000 0.834 71 L CB -0.201 41.585 42.059 -0.455 0.000 0.944 71 L HN 0.184 nan 8.230 nan 0.000 0.451 72 K N -0.683 119.756 120.400 0.065 0.000 2.414 72 K HA 0.192 4.511 4.320 -0.001 0.000 0.204 72 K C -0.060 176.648 176.600 0.180 0.000 1.026 72 K CA -0.046 56.364 56.287 0.204 0.000 1.108 72 K CB 0.124 32.686 32.500 0.103 0.000 0.855 72 K HN 0.012 nan 8.250 nan 0.000 0.517 73 N N 2.716 121.466 118.700 0.082 0.000 2.457 73 N HA 0.132 4.871 4.740 -0.001 0.000 0.250 73 N C -1.865 173.663 175.510 0.031 0.000 0.982 73 N CA -1.957 51.092 53.050 -0.002 0.000 0.941 73 N CB 1.666 40.069 38.487 -0.141 0.000 1.120 73 N HN -0.144 nan 8.380 nan 0.000 0.505 74 P HA -0.105 nan 4.420 nan 0.000 0.220 74 P C 1.278 178.539 177.300 -0.065 0.000 1.148 74 P CA 0.706 63.865 63.100 0.098 0.000 0.803 74 P CB 0.541 32.268 31.700 0.045 0.000 0.782 75 V N -0.438 119.368 119.914 -0.181 0.000 2.427 75 V HA -0.209 3.911 4.120 -0.001 0.000 0.248 75 V C 2.397 178.138 176.094 -0.590 0.000 1.051 75 V CA 1.619 63.751 62.300 -0.281 0.000 1.048 75 V CB -1.507 30.206 31.823 -0.183 0.000 0.666 75 V HN -0.008 nan 8.190 nan 0.000 0.456 76 F N 0.145 119.452 119.950 -1.072 0.000 2.102 76 F HA -0.160 4.366 4.527 -0.002 0.000 0.298 76 F C 2.035 177.453 175.800 -0.637 0.000 1.105 76 F CA 1.359 58.696 58.000 -1.105 0.000 1.239 76 F CB -0.518 37.874 39.000 -1.012 0.000 0.991 76 F HN 0.153 nan 8.300 nan 0.000 0.474 77 W N 0.898 121.838 121.300 -0.600 0.000 2.374 77 W HA -0.140 4.520 4.660 -0.001 0.000 0.288 77 W C 2.607 178.794 176.519 -0.554 0.000 1.218 77 W CA 0.971 57.946 57.345 -0.617 0.000 1.245 77 W CB -0.393 28.908 29.460 -0.265 0.000 1.126 77 W HN 0.058 nan 8.180 nan 0.000 0.545 78 E N 1.148 121.199 120.200 -0.248 0.000 2.077 78 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 78 E C 1.913 178.271 176.600 -0.404 0.000 0.989 78 E CA 1.230 57.472 56.400 -0.263 0.000 0.800 78 E CB 0.003 29.582 29.700 -0.201 0.000 0.746 78 E HN 0.117 nan 8.360 nan 0.000 0.452 79 K N 0.224 120.242 120.400 -0.636 0.000 2.057 79 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 79 K C 2.104 178.092 176.600 -1.019 0.000 1.050 79 K CA 0.955 56.627 56.287 -1.025 0.000 0.935 79 K CB -0.553 30.948 32.500 -1.664 0.000 0.715 79 K HN 0.171 nan 8.250 nan 0.000 0.439 80 M N 1.601 120.660 119.600 -0.902 0.000 2.229 80 M HA -0.059 4.420 4.480 -0.001 0.000 0.264 80 M C 0.743 176.942 176.300 -0.168 0.000 1.063 80 M CA 1.519 56.514 55.300 -0.509 0.000 1.114 80 M CB -0.125 31.941 32.600 -0.890 0.000 1.387 80 M HN -0.002 nan 8.290 nan 0.000 0.420 81 N N -0.292 118.307 118.700 -0.167 0.000 2.280 81 N HA 0.131 4.871 4.740 -0.001 0.000 0.192 81 N C -0.042 175.432 175.510 -0.061 0.000 1.109 81 N CA 0.311 53.345 53.050 -0.026 0.000 0.855 81 N CB 0.111 38.563 38.487 -0.059 0.000 0.974 81 N HN 0.424 nan 8.380 nan 0.000 0.482 82 N N -0.796 117.829 118.700 -0.126 0.000 2.305 82 N HA 0.235 4.975 4.740 -0.001 0.000 0.248 82 N C 0.540 176.006 175.510 -0.073 0.000 1.290 82 N CA 0.199 53.189 53.050 -0.101 0.000 0.873 82 N CB 1.927 40.334 38.487 -0.132 0.000 1.261 82 N HN 0.241 nan 8.380 nan 0.000 0.504 83 G N -0.654 108.133 108.800 -0.023 0.000 3.827 83 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.218 83 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.218 83 G C 0.357 175.415 174.900 0.262 0.000 0.892 83 G CA -0.350 44.795 45.100 0.076 0.000 0.857 83 G HN 0.145 nan 8.290 nan 0.000 0.508 84 W N 2.535 123.880 121.300 0.076 0.000 2.525 84 W HA 0.243 4.902 4.660 -0.001 0.000 0.259 84 W C 1.274 177.914 176.519 0.203 0.000 1.253 84 W CA 0.633 58.093 57.345 0.191 0.000 1.262 84 W CB -0.117 29.416 29.460 0.122 0.000 1.122 84 W HN 0.178 nan 8.180 nan 0.000 0.607 85 D N 0.141 120.727 120.400 0.310 0.000 2.378 85 D HA -0.113 4.527 4.640 -0.001 0.000 0.227 85 D C 1.602 177.981 176.300 0.132 0.000 1.012 85 D CA 0.734 54.866 54.000 0.219 0.000 0.905 85 D CB 0.015 40.906 40.800 0.151 0.000 0.895 85 D HN 0.211 nan 8.370 nan 0.000 0.532 86 E N -0.177 120.061 120.200 0.063 0.000 2.265 86 E HA -0.121 4.228 4.350 -0.001 0.000 0.196 86 E C 1.303 177.792 176.600 -0.185 0.000 0.996 86 E CA 0.497 56.825 56.400 -0.119 0.000 0.832 86 E CB -0.178 29.365 29.700 -0.261 0.000 0.756 86 E HN 0.427 nan 8.360 nan 0.000 0.491 87 F N 0.576 120.582 119.950 0.094 0.000 2.765 87 F HA 0.114 4.640 4.527 -0.002 0.000 0.302 87 F C 0.980 176.857 175.800 0.127 0.000 1.111 87 F CA -0.044 58.007 58.000 0.085 0.000 1.359 87 F CB 0.312 39.342 39.000 0.050 0.000 1.097 87 F HN -0.319 nan 8.300 nan 0.000 0.577 88 S N 1.115 116.986 115.700 0.286 0.000 2.565 88 S HA 0.439 4.909 4.470 -0.001 0.000 0.274 88 S C -0.023 174.708 174.600 0.219 0.000 1.309 88 S CA -0.321 58.039 58.200 0.267 0.000 1.043 88 S CB 0.814 64.156 63.200 0.236 0.000 0.939 88 S HN 0.002 nan 8.310 nan 0.000 0.504 89 I N 4.289 125.030 120.570 0.285 0.000 2.330 89 I HA 0.299 4.468 4.170 -0.001 0.000 0.289 89 I C -2.387 173.844 176.117 0.191 0.000 1.001 89 I CA -2.527 58.896 61.300 0.205 0.000 1.193 89 I CB 1.350 39.479 38.000 0.215 0.000 1.345 89 I HN 0.306 nan 8.210 nan 0.000 0.461 90 P HA 0.044 nan 4.420 nan 0.000 0.266 90 P C -0.909 176.506 177.300 0.192 0.000 1.195 90 P CA -0.088 63.068 63.100 0.094 0.000 0.768 90 P CB 0.420 31.935 31.700 -0.308 0.000 0.838 91 K N 2.549 123.129 120.400 0.301 0.000 2.205 91 K HA 0.127 4.447 4.320 -0.001 0.000 0.279 91 K C 1.137 177.868 176.600 0.218 0.000 1.027 91 K CA -0.292 56.132 56.287 0.228 0.000 0.932 91 K CB 0.911 33.524 32.500 0.189 0.000 1.032 91 K HN 0.439 nan 8.250 nan 0.000 0.466 92 E N 1.115 121.415 120.200 0.166 0.000 2.110 92 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 92 E C 1.746 178.387 176.600 0.069 0.000 0.988 92 E CA 0.922 57.407 56.400 0.142 0.000 0.804 92 E CB 0.098 29.909 29.700 0.185 0.000 0.745 92 E HN 0.420 nan 8.360 nan 0.000 0.458 93 V N 1.030 120.938 119.914 -0.010 0.000 2.392 93 V HA -0.277 3.843 4.120 -0.001 0.000 0.249 93 V C 2.084 178.158 176.094 -0.033 0.000 1.059 93 V CA 2.188 64.461 62.300 -0.046 0.000 1.051 93 V CB -0.282 31.492 31.823 -0.081 0.000 0.658 93 V HN 0.329 nan 8.190 nan 0.000 0.455 94 A N -0.375 122.435 122.820 -0.016 0.000 1.968 94 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 94 A C 2.276 179.769 177.584 -0.152 0.000 1.169 94 A CA 1.352 53.284 52.037 -0.175 0.000 0.638 94 A CB -0.506 18.329 19.000 -0.275 0.000 0.812 94 A HN 0.578 nan 8.150 nan 0.000 0.446 95 R N -0.424 120.169 120.500 0.155 0.000 2.083 95 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 95 R C 2.429 178.789 176.300 0.101 0.000 1.137 95 R CA 1.928 58.179 56.100 0.252 0.000 0.951 95 R CB -0.362 30.093 30.300 0.257 0.000 0.851 95 R HN 0.684 nan 8.270 nan 0.000 0.434 96 Q N 0.393 120.226 119.800 0.054 0.000 2.079 96 Q HA -0.085 4.254 4.340 -0.001 0.000 0.200 96 Q C 2.276 178.278 176.000 0.003 0.000 0.974 96 Q CA 1.149 56.968 55.803 0.027 0.000 0.840 96 Q CB -0.070 28.676 28.738 0.014 0.000 0.898 96 Q HN 0.313 nan 8.270 nan 0.000 0.430 97 L N 0.156 121.364 121.223 -0.026 0.000 2.017 97 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 97 L C 2.288 179.233 176.870 0.125 0.000 1.073 97 L CA 1.064 55.913 54.840 0.014 0.000 0.745 97 L CB -0.311 41.700 42.059 -0.081 0.000 0.894 97 L HN 0.266 nan 8.230 nan 0.000 0.432 98 I N -0.454 120.090 120.570 -0.043 0.000 2.252 98 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 98 I C 2.054 178.204 176.117 0.055 0.000 1.102 98 I CA 0.996 62.253 61.300 -0.072 0.000 1.385 98 I CB -0.335 37.464 38.000 -0.336 0.000 1.064 98 I HN 0.239 nan 8.210 nan 0.000 0.414 99 D N 0.605 121.039 120.400 0.056 0.000 2.104 99 D HA -0.227 4.412 4.640 -0.001 0.000 0.194 99 D C 2.086 178.415 176.300 0.049 0.000 0.994 99 D CA 1.239 55.281 54.000 0.070 0.000 0.830 99 D CB -0.260 40.581 40.800 0.069 0.000 0.959 99 D HN 0.194 nan 8.370 nan 0.000 0.452 100 M N 0.081 119.692 119.600 0.018 0.000 2.132 100 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 100 M C 1.761 178.020 176.300 -0.069 0.000 1.065 100 M CA 1.639 56.909 55.300 -0.050 0.000 1.122 100 M CB -0.395 32.134 32.600 -0.117 0.000 1.365 100 M HN 0.118 nan 8.290 nan 0.000 0.411 101 H N -0.723 118.392 119.070 0.074 0.000 2.403 101 H HA 0.001 4.556 4.556 -0.001 0.000 0.298 101 H C 2.304 177.672 175.328 0.067 0.000 1.059 101 H CA 1.497 57.600 56.048 0.092 0.000 1.363 101 H CB -0.224 29.632 29.762 0.156 0.000 1.410 101 H HN 0.253 nan 8.280 nan 0.000 0.528 102 V N 1.216 121.227 119.914 0.160 0.000 2.343 102 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 102 V C 2.705 178.842 176.094 0.072 0.000 1.051 102 V CA 1.760 64.120 62.300 0.100 0.000 1.036 102 V CB -0.454 31.419 31.823 0.083 0.000 0.654 102 V HN 0.319 nan 8.190 nan 0.000 0.451 103 R N 0.108 120.641 120.500 0.056 0.000 2.120 103 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 103 R C 2.383 178.704 176.300 0.033 0.000 1.123 103 R CA 1.464 57.586 56.100 0.036 0.000 0.975 103 R CB -0.174 30.139 30.300 0.020 0.000 0.866 103 R HN 0.412 nan 8.270 nan 0.000 0.446 104 R N -0.874 119.650 120.500 0.039 0.000 2.235 104 R HA -0.015 4.324 4.340 -0.001 0.000 0.213 104 R C 0.964 177.301 176.300 0.061 0.000 1.059 104 R CA 0.749 56.876 56.100 0.045 0.000 0.997 104 R CB 0.111 30.443 30.300 0.053 0.000 0.884 104 R HN 0.561 nan 8.270 nan 0.000 0.462 105 G N 1.498 110.337 108.800 0.066 0.000 2.136 105 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.242 105 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.242 105 G C -0.495 174.451 174.900 0.077 0.000 0.989 105 G CA 0.065 45.203 45.100 0.062 0.000 0.682 105 G HN 0.264 nan 8.290 nan 0.000 0.522 106 D N 0.523 120.990 120.400 0.111 0.000 2.362 106 D HA 0.554 5.193 4.640 -0.001 0.000 0.242 106 D C 0.821 177.167 176.300 0.077 0.000 1.132 106 D CA 0.811 54.885 54.000 0.124 0.000 0.907 106 D CB 1.199 42.126 40.800 0.211 0.000 1.195 106 D HN 0.669 nan 8.370 nan 0.000 0.429 107 A N 2.128 124.990 122.820 0.069 0.000 2.320 107 A HA 0.386 4.705 4.320 -0.001 0.000 0.287 107 A C -0.224 177.326 177.584 -0.056 0.000 1.181 107 A CA -0.518 51.512 52.037 -0.012 0.000 0.831 107 A CB 0.177 19.222 19.000 0.074 0.000 1.102 107 A HN 0.369 nan 8.150 nan 0.000 0.513 108 I N 2.878 123.316 120.570 -0.220 0.000 2.321 108 I HA 0.408 4.577 4.170 -0.001 0.000 0.291 108 I C -0.707 175.113 176.117 -0.494 0.000 0.998 108 I CA -0.314 60.852 61.300 -0.222 0.000 1.227 108 I CB 0.206 38.093 38.000 -0.189 0.000 1.368 108 I HN 0.474 nan 8.210 nan 0.000 0.466 109 F N 5.685 125.517 119.950 -0.196 0.000 2.561 109 F HA 0.581 5.107 4.527 -0.001 0.000 0.321 109 F C -0.380 175.210 175.800 -0.350 0.000 1.065 109 F CA -0.639 57.267 58.000 -0.157 0.000 0.934 109 F CB 1.872 40.856 39.000 -0.028 0.000 1.215 109 F HN 0.122 nan 8.300 nan 0.000 0.471 110 F N 1.698 121.809 119.950 0.268 0.000 2.477 110 F HA 0.618 5.145 4.527 -0.001 0.000 0.335 110 F C -0.700 175.139 175.800 0.065 0.000 1.130 110 F CA -1.079 57.021 58.000 0.167 0.000 0.948 110 F CB 1.777 40.789 39.000 0.020 0.000 1.154 110 F HN -0.028 nan 8.300 nan 0.000 0.439 111 V N 2.589 122.679 119.914 0.293 0.000 2.349 111 V HA 0.429 4.548 4.120 -0.001 0.000 0.284 111 V C -0.152 176.011 176.094 0.116 0.000 1.014 111 V CA -0.499 61.848 62.300 0.078 0.000 0.826 111 V CB 1.489 33.321 31.823 0.016 0.000 1.009 111 V HN 0.799 nan 8.190 nan 0.000 0.431 112 T N 2.899 117.400 114.554 -0.088 0.000 2.888 112 T HA 0.544 4.893 4.350 -0.001 0.000 0.284 112 T C 1.223 175.889 174.700 -0.056 0.000 1.017 112 T CA 0.369 62.435 62.100 -0.056 0.000 1.022 112 T CB 1.732 70.486 68.868 -0.190 0.000 1.013 112 T HN 0.757 nan 8.240 nan 0.000 0.465 113 G N 2.846 111.670 108.800 0.039 0.000 2.848 113 G HA2 0.057 4.017 3.960 -0.001 0.000 0.208 113 G HA3 0.057 4.017 3.960 -0.001 0.000 0.208 113 G C 0.698 175.581 174.900 -0.029 0.000 1.152 113 G CA -0.114 45.010 45.100 0.040 0.000 0.789 113 G HN 0.667 nan 8.290 nan 0.000 0.531 114 R N 0.665 121.128 120.500 -0.061 0.000 2.734 114 R HA 0.242 4.581 4.340 -0.001 0.000 0.266 114 R C 0.039 176.023 176.300 -0.526 0.000 1.044 114 R CA -0.021 55.847 56.100 -0.387 0.000 1.128 114 R CB 0.436 30.712 30.300 -0.040 0.000 1.010 114 R HN 0.084 nan 8.270 nan 0.000 0.461 115 S N 3.106 118.029 115.700 -1.294 0.000 2.584 115 S HA 0.233 4.702 4.470 -0.001 0.000 0.273 115 S C -2.035 172.254 174.600 -0.518 0.000 1.311 115 S CA -1.140 56.564 58.200 -0.826 0.000 1.034 115 S CB 1.037 63.584 63.200 -1.089 0.000 0.939 115 S HN 0.441 nan 8.310 nan 0.000 0.513 116 P HA 0.199 nan 4.420 nan 0.000 0.271 116 P C -0.369 176.703 177.300 -0.381 0.000 1.218 116 P CA -0.231 62.625 63.100 -0.407 0.000 0.780 116 P CB 0.470 32.051 31.700 -0.199 0.000 0.901 117 T N -1.381 112.895 114.554 -0.463 0.000 2.858 117 T HA 0.347 4.696 4.350 -0.001 0.000 0.285 117 T C 1.030 175.582 174.700 -0.246 0.000 1.052 117 T CA -0.825 61.099 62.100 -0.294 0.000 1.009 117 T CB 1.735 70.435 68.868 -0.280 0.000 1.241 117 T HN 0.250 nan 8.240 nan 0.000 0.542 118 K N 0.385 120.683 120.400 -0.169 0.000 2.062 118 K HA 0.021 4.340 4.320 -0.001 0.000 0.205 118 K C 0.745 177.267 176.600 -0.130 0.000 1.051 118 K CA 1.344 57.556 56.287 -0.126 0.000 0.941 118 K CB -0.288 32.158 32.500 -0.090 0.000 0.719 118 K HN 0.875 nan 8.250 nan 0.000 0.440 119 T N -0.695 113.772 114.554 -0.145 0.000 2.916 119 T HA 0.488 4.837 4.350 -0.001 0.000 0.292 119 T C -1.210 173.384 174.700 -0.176 0.000 1.064 119 T CA -1.013 61.008 62.100 -0.131 0.000 1.011 119 T CB 2.150 70.965 68.868 -0.089 0.000 1.152 119 T HN 0.190 nan 8.240 nan 0.000 0.510 120 E N -1.004 119.118 120.200 -0.131 0.000 2.354 120 E HA 0.496 4.845 4.350 -0.001 0.000 0.283 120 E C -0.135 176.457 176.600 -0.013 0.000 0.938 120 E CA -0.910 55.430 56.400 -0.100 0.000 0.777 120 E CB 1.189 30.785 29.700 -0.172 0.000 1.222 120 E HN 0.678 nan 8.360 nan 0.000 0.423 121 T N -1.059 113.500 114.554 0.008 0.000 3.085 121 T HA 0.163 4.512 4.350 -0.001 0.000 0.264 121 T C 1.162 175.882 174.700 0.034 0.000 1.019 121 T CA 0.326 62.434 62.100 0.014 0.000 0.910 121 T CB -0.077 68.789 68.868 -0.004 0.000 1.059 121 T HN 0.234 nan 8.240 nan 0.000 0.542 122 V N 1.767 121.730 119.914 0.083 0.000 2.343 122 V HA -0.159 3.960 4.120 -0.001 0.000 0.247 122 V C 2.885 178.972 176.094 -0.012 0.000 1.051 122 V CA 2.043 64.382 62.300 0.064 0.000 1.036 122 V CB -1.037 30.875 31.823 0.147 0.000 0.654 122 V HN 0.516 nan 8.190 nan 0.000 0.451 123 S N -0.453 115.263 115.700 0.026 0.000 2.370 123 S HA -0.276 4.193 4.470 -0.001 0.000 0.226 123 S C 2.049 176.635 174.600 -0.023 0.000 1.033 123 S CA 1.959 60.153 58.200 -0.010 0.000 1.011 123 S CB -0.332 62.899 63.200 0.052 0.000 0.852 123 S HN 0.598 nan 8.310 nan 0.000 0.457 124 K N 0.594 120.991 120.400 -0.006 0.000 2.057 124 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 124 K C 2.095 178.673 176.600 -0.037 0.000 1.050 124 K CA 1.517 57.796 56.287 -0.014 0.000 0.935 124 K CB -0.363 32.132 32.500 -0.007 0.000 0.715 124 K HN 0.270 nan 8.250 nan 0.000 0.439 125 T N 1.989 116.517 114.554 -0.043 0.000 2.720 125 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 125 T C 1.800 176.442 174.700 -0.096 0.000 1.037 125 T CA 1.353 63.414 62.100 -0.065 0.000 1.144 125 T CB -0.087 68.758 68.868 -0.039 0.000 0.864 125 T HN 0.164 nan 8.240 nan 0.000 0.444 126 L N 0.491 121.655 121.223 -0.098 0.000 2.044 126 L HA -0.001 4.338 4.340 -0.001 0.000 0.205 126 L C 3.077 179.966 176.870 0.031 0.000 1.075 126 L CA 1.154 55.957 54.840 -0.062 0.000 0.747 126 L CB -0.696 41.112 42.059 -0.418 0.000 0.903 126 L HN 0.218 nan 8.230 nan 0.000 0.435 127 A N -0.007 122.811 122.820 -0.004 0.000 1.902 127 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 127 A C 1.897 179.466 177.584 -0.025 0.000 1.181 127 A CA 2.055 54.111 52.037 0.032 0.000 0.623 127 A CB -0.525 18.493 19.000 0.030 0.000 0.818 127 A HN 0.354 nan 8.150 nan 0.000 0.443 128 D N 0.086 120.442 120.400 -0.073 0.000 2.078 128 D HA -0.122 4.517 4.640 -0.001 0.000 0.193 128 D C 1.784 177.894 176.300 -0.317 0.000 0.990 128 D CA 1.240 55.169 54.000 -0.118 0.000 0.827 128 D CB -0.496 40.250 40.800 -0.091 0.000 0.975 128 D HN 0.416 nan 8.370 nan 0.000 0.451 129 N N -0.277 118.196 118.700 -0.379 0.000 2.244 129 N HA -0.101 4.638 4.740 -0.001 0.000 0.183 129 N C 1.208 176.144 175.510 -0.958 0.000 1.016 129 N CA 0.657 53.322 53.050 -0.641 0.000 0.866 129 N CB -0.085 38.004 38.487 -0.664 0.000 0.980 129 N HN 0.172 nan 8.380 nan 0.000 0.430 130 F N -0.192 119.508 119.950 -0.417 0.000 2.727 130 F HA 0.176 4.702 4.527 -0.001 0.000 0.302 130 F C 0.129 175.794 175.800 -0.225 0.000 1.097 130 F CA -0.221 57.603 58.000 -0.294 0.000 1.330 130 F CB -0.511 38.408 39.000 -0.134 0.000 1.084 130 F HN 0.044 nan 8.300 nan 0.000 0.578 131 H N -0.642 118.491 119.070 0.105 0.000 2.756 131 H HA -0.165 4.390 4.556 -0.001 0.000 0.315 131 H C -0.196 175.183 175.328 0.086 0.000 1.210 131 H CA 0.065 56.155 56.048 0.069 0.000 1.150 131 H CB -2.235 27.556 29.762 0.049 0.000 1.463 131 H HN 0.206 nan 8.280 nan 0.000 0.427 132 I N 1.724 122.376 120.570 0.137 0.000 2.322 132 I HA 0.184 4.353 4.170 -0.001 0.000 0.292 132 I C -1.654 174.513 176.117 0.084 0.000 1.060 132 I CA -1.864 59.504 61.300 0.113 0.000 1.309 132 I CB 0.578 38.650 38.000 0.119 0.000 1.415 132 I HN -0.018 nan 8.210 nan 0.000 0.492 133 P HA -0.030 nan 4.420 nan 0.000 0.265 133 P C 0.668 177.989 177.300 0.036 0.000 1.187 133 P CA 0.032 63.164 63.100 0.053 0.000 0.766 133 P CB 0.851 32.579 31.700 0.046 0.000 0.820 134 A N 2.732 125.571 122.820 0.030 0.000 1.948 134 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 134 A C 2.271 179.860 177.584 0.008 0.000 1.177 134 A CA 2.542 54.591 52.037 0.020 0.000 0.636 134 A CB -1.715 17.297 19.000 0.020 0.000 0.815 134 A HN 0.572 nan 8.150 nan 0.000 0.449 135 T N -0.366 114.194 114.554 0.010 0.000 2.867 135 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 135 T C 1.692 176.383 174.700 -0.016 0.000 1.057 135 T CA 1.614 63.715 62.100 0.003 0.000 1.136 135 T CB -0.536 68.340 68.868 0.013 0.000 0.874 135 T HN 0.644 nan 8.240 nan 0.000 0.466 136 N N 0.188 118.880 118.700 -0.014 0.000 2.416 136 N HA 0.065 4.804 4.740 -0.001 0.000 0.177 136 N C 0.657 176.106 175.510 -0.101 0.000 1.036 136 N CA 0.158 53.183 53.050 -0.040 0.000 0.901 136 N CB -0.075 38.411 38.487 -0.001 0.000 0.976 136 N HN 0.383 nan 8.380 nan 0.000 0.444 137 M N 1.690 121.254 119.600 -0.060 0.000 2.242 137 M HA 0.141 4.620 4.480 -0.001 0.000 0.344 137 M C -0.795 175.428 176.300 -0.128 0.000 1.140 137 M CA 0.159 55.427 55.300 -0.052 0.000 1.160 137 M CB 0.491 33.104 32.600 0.022 0.000 1.491 137 M HN -0.052 nan 8.290 nan 0.000 0.459 138 N N 3.855 122.464 118.700 -0.150 0.000 2.235 138 N HA 0.482 5.221 4.740 -0.001 0.000 0.293 138 N C -2.839 172.691 175.510 0.034 0.000 1.083 138 N CA -1.231 51.729 53.050 -0.150 0.000 0.801 138 N CB 1.711 39.875 38.487 -0.540 0.000 1.559 138 N HN 0.407 nan 8.380 nan 0.000 0.472 139 P HA -0.009 nan 4.420 nan 0.000 0.264 139 P C -0.015 177.367 177.300 0.138 0.000 1.183 139 P CA -0.085 63.081 63.100 0.111 0.000 0.763 139 P CB 0.530 32.294 31.700 0.108 0.000 0.807 140 V N 5.044 125.029 119.914 0.120 0.000 2.644 140 V HA -0.105 4.014 4.120 -0.001 0.000 0.305 140 V C 0.933 176.982 176.094 -0.075 0.000 1.053 140 V CA 0.729 63.029 62.300 -0.000 0.000 1.186 140 V CB -0.409 31.283 31.823 -0.218 0.000 0.895 140 V HN 0.354 nan 8.190 nan 0.000 0.490 141 I N 5.869 126.303 120.570 -0.227 0.000 2.304 141 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 141 I C -0.371 175.413 176.117 -0.555 0.000 1.018 141 I CA 0.063 61.091 61.300 -0.454 0.000 1.260 141 I CB 0.500 38.087 38.000 -0.688 0.000 1.390 141 I HN 0.434 nan 8.210 nan 0.000 0.475 142 F N 5.502 125.224 119.950 -0.380 0.000 2.406 142 F HA 0.320 4.846 4.527 -0.001 0.000 0.358 142 F C 1.264 176.889 175.800 -0.292 0.000 1.161 142 F CA -0.297 57.532 58.000 -0.285 0.000 1.185 142 F CB 1.004 39.867 39.000 -0.229 0.000 1.421 142 F HN 0.583 nan 8.300 nan 0.000 0.576 143 A N 2.779 125.489 122.820 -0.183 0.000 2.123 143 A HA 0.456 4.775 4.320 -0.001 0.000 0.214 143 A C 1.577 179.196 177.584 0.057 0.000 1.152 143 A CA 0.680 52.700 52.037 -0.029 0.000 0.728 143 A CB -0.881 18.100 19.000 -0.031 0.000 0.814 143 A HN 0.993 nan 8.150 nan 0.000 0.464 144 G N -0.812 107.974 108.800 -0.022 0.000 2.750 144 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.228 144 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.228 144 G C -0.595 174.308 174.900 0.006 0.000 1.367 144 G CA 0.154 45.223 45.100 -0.051 0.000 0.871 144 G HN 1.072 nan 8.290 nan 0.000 0.560 145 D N -0.602 119.810 120.400 0.020 0.000 2.763 145 D HA 0.598 5.237 4.640 -0.001 0.000 0.235 145 D C -0.574 175.759 176.300 0.055 0.000 1.334 145 D CA -0.541 53.492 54.000 0.055 0.000 0.950 145 D CB 0.913 41.761 40.800 0.080 0.000 1.433 145 D HN 0.534 nan 8.370 nan 0.000 0.580 146 K N 3.812 124.243 120.400 0.051 0.000 2.324 146 K HA 0.563 4.882 4.320 -0.001 0.000 0.253 146 K C -2.496 174.131 176.600 0.045 0.000 0.932 146 K CA -2.003 54.310 56.287 0.044 0.000 0.799 146 K CB 1.881 34.402 32.500 0.035 0.000 1.154 146 K HN 0.250 nan 8.250 nan 0.000 0.425 147 P HA 0.032 nan 4.420 nan 0.000 0.265 147 P C 0.531 177.852 177.300 0.035 0.000 1.193 147 P CA 0.614 63.740 63.100 0.043 0.000 0.765 147 P CB 0.670 32.394 31.700 0.040 0.000 0.823 148 G N 0.465 109.287 108.800 0.036 0.000 2.179 148 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.260 148 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.260 148 G C 0.061 174.973 174.900 0.020 0.000 0.977 148 G CA -0.184 44.932 45.100 0.027 0.000 0.641 148 G HN 0.600 nan 8.290 nan 0.000 0.533 149 Q N 0.207 120.021 119.800 0.022 0.000 2.389 149 Q HA 0.305 4.644 4.340 -0.001 0.000 0.277 149 Q C -0.905 175.104 176.000 0.016 0.000 1.082 149 Q CA -0.673 55.136 55.803 0.012 0.000 0.810 149 Q CB 1.169 29.911 28.738 0.006 0.000 1.374 149 Q HN 0.396 nan 8.270 nan 0.000 0.422 150 N N 1.740 120.440 118.700 -0.000 0.000 2.415 150 N HA 0.051 4.790 4.740 -0.001 0.000 0.246 150 N C 0.338 175.850 175.510 0.004 0.000 1.078 150 N CA 0.036 53.085 53.050 -0.002 0.000 0.942 150 N CB 1.145 39.611 38.487 -0.034 0.000 1.140 150 N HN 0.437 nan 8.380 nan 0.000 0.501 151 T N 1.380 115.956 114.554 0.037 0.000 3.113 151 T HA 0.050 4.400 4.350 -0.001 0.000 0.256 151 T C 1.415 176.201 174.700 0.145 0.000 1.131 151 T CA 0.894 63.040 62.100 0.077 0.000 1.074 151 T CB 0.218 69.137 68.868 0.086 0.000 0.944 151 T HN 0.412 nan 8.240 nan 0.000 0.516 152 K N 0.063 120.505 120.400 0.070 0.000 2.308 152 K HA 0.165 4.484 4.320 -0.001 0.000 0.197 152 K C 2.479 179.051 176.600 -0.047 0.000 1.049 152 K CA 0.402 56.714 56.287 0.043 0.000 0.991 152 K CB 0.172 32.617 32.500 -0.092 0.000 0.836 152 K HN 0.115 nan 8.250 nan 0.000 0.500 153 S N 1.898 117.542 115.700 -0.093 0.000 2.374 153 S HA -0.243 4.227 4.470 -0.001 0.000 0.227 153 S C 1.984 176.493 174.600 -0.152 0.000 1.037 153 S CA 1.638 59.753 58.200 -0.142 0.000 1.024 153 S CB -0.211 62.916 63.200 -0.121 0.000 0.861 153 S HN 0.254 nan 8.310 nan 0.000 0.456 154 Q N 0.255 119.954 119.800 -0.168 0.000 2.124 154 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 154 Q C 1.607 177.424 176.000 -0.306 0.000 0.977 154 Q CA 1.647 57.283 55.803 -0.277 0.000 0.850 154 Q CB -0.488 28.009 28.738 -0.401 0.000 0.901 154 Q HN 0.712 nan 8.270 nan 0.000 0.429 155 W N -0.064 121.127 121.300 -0.182 0.000 2.402 155 W HA -0.014 4.646 4.660 -0.001 0.000 0.286 155 W C 1.788 178.137 176.519 -0.283 0.000 1.221 155 W CA 0.535 57.757 57.345 -0.205 0.000 1.257 155 W CB -0.138 29.212 29.460 -0.185 0.000 1.120 155 W HN 0.122 nan 8.180 nan 0.000 0.551 156 L N -0.069 121.082 121.223 -0.120 0.000 2.083 156 L HA -0.244 4.095 4.340 -0.001 0.000 0.209 156 L C 2.468 179.220 176.870 -0.196 0.000 1.083 156 L CA 1.437 56.135 54.840 -0.238 0.000 0.752 156 L CB -1.017 40.850 42.059 -0.320 0.000 0.899 156 L HN 0.086 nan 8.230 nan 0.000 0.433 157 Q N 0.311 120.007 119.800 -0.174 0.000 2.046 157 Q HA -0.209 4.131 4.340 -0.001 0.000 0.200 157 Q C 1.768 177.674 176.000 -0.158 0.000 0.975 157 Q CA 1.739 57.447 55.803 -0.159 0.000 0.836 157 Q CB 0.130 28.773 28.738 -0.158 0.000 0.896 157 Q HN 0.353 nan 8.270 nan 0.000 0.428 158 D N -0.133 120.165 120.400 -0.170 0.000 2.149 158 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 158 D C 1.004 177.218 176.300 -0.144 0.000 0.990 158 D CA 1.080 54.990 54.000 -0.150 0.000 0.839 158 D CB 0.108 40.819 40.800 -0.148 0.000 0.948 158 D HN 0.119 nan 8.370 nan 0.000 0.460 159 K N 0.253 120.514 120.400 -0.233 0.000 2.373 159 K HA 0.071 4.390 4.320 -0.001 0.000 0.202 159 K C 0.172 176.580 176.600 -0.319 0.000 1.025 159 K CA -0.365 55.667 56.287 -0.424 0.000 1.115 159 K CB 0.077 31.977 32.500 -1.000 0.000 0.858 159 K HN -0.073 nan 8.250 nan 0.000 0.525 160 N N 1.561 120.143 118.700 -0.197 0.000 2.716 160 N HA -0.209 4.530 4.740 -0.001 0.000 0.250 160 N C -0.844 174.591 175.510 -0.126 0.000 1.033 160 N CA 0.256 53.228 53.050 -0.130 0.000 0.727 160 N CB -1.658 36.785 38.487 -0.073 0.000 0.950 160 N HN 0.293 nan 8.380 nan 0.000 0.541 161 I N 0.727 121.192 120.570 -0.175 0.000 2.533 161 I HA 0.009 4.179 4.170 -0.001 0.000 0.284 161 I C 1.675 177.729 176.117 -0.105 0.000 1.109 161 I CA -0.222 60.998 61.300 -0.135 0.000 1.412 161 I CB 0.695 38.595 38.000 -0.167 0.000 1.396 161 I HN 0.108 nan 8.210 nan 0.000 0.543 162 R N 6.140 126.592 120.500 -0.081 0.000 2.254 162 R HA 0.411 4.750 4.340 -0.001 0.000 0.193 162 R C -0.040 176.194 176.300 -0.110 0.000 0.929 162 R CA 0.461 56.514 56.100 -0.078 0.000 1.038 162 R CB 0.278 30.551 30.300 -0.045 0.000 1.009 162 R HN 0.502 nan 8.270 nan 0.000 0.512 163 I N 0.400 120.875 120.570 -0.159 0.000 2.569 163 I HA 0.294 4.464 4.170 -0.001 0.000 0.290 163 I C -1.388 174.524 176.117 -0.342 0.000 1.088 163 I CA -0.986 60.134 61.300 -0.300 0.000 1.047 163 I CB 2.500 40.264 38.000 -0.394 0.000 1.237 163 I HN -0.238 nan 8.210 nan 0.000 0.421 164 F N 6.655 126.271 119.950 -0.558 0.000 2.507 164 F HA 0.548 5.074 4.527 -0.001 0.000 0.328 164 F C -1.291 174.177 175.800 -0.554 0.000 1.136 164 F CA -0.835 56.874 58.000 -0.486 0.000 0.930 164 F CB 1.098 39.937 39.000 -0.269 0.000 1.166 164 F HN 0.196 nan 8.300 nan 0.000 0.436 165 Y N 3.702 123.430 120.300 -0.953 0.000 2.320 165 Y HA 0.684 5.234 4.550 -0.001 0.000 0.334 165 Y C 0.655 176.109 175.900 -0.744 0.000 1.055 165 Y CA -0.567 57.116 58.100 -0.696 0.000 1.143 165 Y CB 1.684 39.763 38.460 -0.635 0.000 1.193 165 Y HN 0.759 nan 8.280 nan 0.000 0.477 166 G N 1.285 109.942 108.800 -0.239 0.000 2.646 166 G HA2 0.225 4.184 3.960 -0.001 0.000 0.291 166 G HA3 0.225 4.184 3.960 -0.001 0.000 0.291 166 G C -0.668 174.223 174.900 -0.015 0.000 1.445 166 G CA -0.763 44.250 45.100 -0.145 0.000 0.814 166 G HN 0.532 nan 8.290 nan 0.000 0.495 167 D N -0.917 119.495 120.400 0.020 0.000 2.346 167 D HA 0.088 4.728 4.640 -0.001 0.000 0.206 167 D C 0.802 177.112 176.300 0.016 0.000 1.001 167 D CA 0.314 54.329 54.000 0.025 0.000 0.871 167 D CB 0.455 41.273 40.800 0.029 0.000 0.943 167 D HN 0.171 nan 8.370 nan 0.000 0.518 168 S N 0.468 116.190 115.700 0.037 0.000 2.690 168 S HA 0.171 4.640 4.470 -0.001 0.000 0.291 168 S C 0.340 174.999 174.600 0.098 0.000 1.138 168 S CA -0.663 57.561 58.200 0.040 0.000 1.013 168 S CB 2.149 65.385 63.200 0.060 0.000 1.053 168 S HN -0.078 nan 8.310 nan 0.000 0.539 169 D N 2.048 122.530 120.400 0.137 0.000 2.123 169 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 169 D C 1.742 178.088 176.300 0.076 0.000 0.992 169 D CA 1.533 55.685 54.000 0.252 0.000 0.833 169 D CB -0.475 40.534 40.800 0.349 0.000 0.954 169 D HN 0.788 nan 8.370 nan 0.000 0.455 170 N N 0.293 119.037 118.700 0.074 0.000 2.289 170 N HA -0.149 4.591 4.740 -0.001 0.000 0.184 170 N C 1.010 176.551 175.510 0.051 0.000 1.016 170 N CA 0.956 54.026 53.050 0.033 0.000 0.872 170 N CB 0.020 38.547 38.487 0.067 0.000 0.973 170 N HN 0.013 nan 8.380 nan 0.000 0.433 171 D N 1.117 121.594 120.400 0.128 0.000 2.097 171 D HA -0.092 4.548 4.640 -0.001 0.000 0.197 171 D C 2.011 178.419 176.300 0.180 0.000 0.984 171 D CA 0.852 55.016 54.000 0.273 0.000 0.826 171 D CB -0.029 40.912 40.800 0.236 0.000 0.973 171 D HN 0.336 nan 8.370 nan 0.000 0.460 172 I N 1.471 122.057 120.570 0.027 0.000 2.286 172 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 172 I C 2.652 178.629 176.117 -0.232 0.000 1.104 172 I CA 1.253 62.507 61.300 -0.078 0.000 1.397 172 I CB -1.703 36.264 38.000 -0.055 0.000 1.072 172 I HN 0.071 nan 8.210 nan 0.000 0.417 173 T N -0.491 113.840 114.554 -0.371 0.000 2.951 173 T HA 0.043 4.392 4.350 -0.001 0.000 0.268 173 T C 2.055 176.629 174.700 -0.210 0.000 1.073 173 T CA 0.936 62.802 62.100 -0.391 0.000 1.134 173 T CB -0.393 68.212 68.868 -0.439 0.000 0.884 173 T HN 0.251 nan 8.240 nan 0.000 0.479 174 A N 2.013 124.746 122.820 -0.145 0.000 1.902 174 A HA 0.272 4.591 4.320 -0.001 0.000 0.217 174 A C 2.848 180.331 177.584 -0.168 0.000 1.181 174 A CA 1.937 53.883 52.037 -0.152 0.000 0.623 174 A CB -1.462 17.429 19.000 -0.183 0.000 0.818 174 A HN 0.754 nan 8.150 nan 0.000 0.443 175 A N -0.397 122.347 122.820 -0.125 0.000 1.877 175 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 175 A C 2.269 179.782 177.584 -0.118 0.000 1.186 175 A CA 1.821 53.793 52.037 -0.108 0.000 0.620 175 A CB -0.535 18.439 19.000 -0.044 0.000 0.822 175 A HN 0.556 nan 8.150 nan 0.000 0.443 176 R N -0.508 119.912 120.500 -0.134 0.000 2.081 176 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 176 R C 1.454 177.688 176.300 -0.111 0.000 1.131 176 R CA 1.821 57.846 56.100 -0.125 0.000 0.960 176 R CB -0.375 29.826 30.300 -0.166 0.000 0.856 176 R HN 0.438 nan 8.270 nan 0.000 0.436 177 D N -0.215 120.111 120.400 -0.124 0.000 2.149 177 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 177 D C 1.589 177.829 176.300 -0.100 0.000 0.990 177 D CA 1.686 55.621 54.000 -0.108 0.000 0.839 177 D CB 0.119 40.851 40.800 -0.113 0.000 0.948 177 D HN 0.327 nan 8.370 nan 0.000 0.460 178 V N -4.034 115.814 119.914 -0.110 0.000 3.483 178 V HA 0.516 4.635 4.120 -0.001 0.000 0.301 178 V C 1.305 177.345 176.094 -0.091 0.000 1.389 178 V CA 0.529 62.766 62.300 -0.105 0.000 1.101 178 V CB 0.163 31.910 31.823 -0.127 0.000 0.971 178 V HN 0.194 nan 8.190 nan 0.000 0.434 179 G N 0.260 109.010 108.800 -0.084 0.000 2.153 179 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.252 179 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.252 179 G C 0.428 175.285 174.900 -0.072 0.000 0.994 179 G CA 0.443 45.501 45.100 -0.070 0.000 0.698 179 G HN 1.654 nan 8.290 nan 0.000 0.521 180 A N -0.493 122.275 122.820 -0.087 0.000 2.313 180 A HA 0.739 5.059 4.320 -0.001 0.000 0.261 180 A C 0.819 178.349 177.584 -0.090 0.000 1.090 180 A CA 0.294 52.277 52.037 -0.090 0.000 0.807 180 A CB 0.354 19.291 19.000 -0.104 0.000 1.055 180 A HN 0.777 nan 8.150 nan 0.000 0.492 181 R N 0.786 121.224 120.500 -0.104 0.000 2.210 181 R HA 0.395 4.734 4.340 -0.001 0.000 0.338 181 R C 0.162 176.361 176.300 -0.168 0.000 1.062 181 R CA 0.241 56.269 56.100 -0.120 0.000 0.902 181 R CB 0.203 30.429 30.300 -0.124 0.000 1.050 181 R HN 0.798 nan 8.270 nan 0.000 0.461 182 G N 5.449 114.170 108.800 -0.132 0.000 2.322 182 G HA2 0.462 4.421 3.960 -0.001 0.000 0.309 182 G HA3 0.462 4.421 3.960 -0.001 0.000 0.309 182 G C -0.451 174.353 174.900 -0.160 0.000 1.121 182 G CA -0.598 44.425 45.100 -0.128 0.000 0.886 182 G HN 0.579 nan 8.290 nan 0.000 0.447 183 I N 1.699 122.128 120.570 -0.235 0.000 2.436 183 I HA 0.349 4.518 4.170 -0.001 0.000 0.289 183 I C 0.030 176.118 176.117 -0.048 0.000 1.010 183 I CA -1.039 60.171 61.300 -0.151 0.000 1.098 183 I CB 2.306 40.199 38.000 -0.179 0.000 1.266 183 I HN 0.366 nan 8.210 nan 0.000 0.434 184 R N 6.100 126.589 120.500 -0.018 0.000 2.357 184 R HA 0.590 4.929 4.340 -0.001 0.000 0.296 184 R C -1.147 175.182 176.300 0.048 0.000 1.052 184 R CA 0.003 56.106 56.100 0.006 0.000 0.988 184 R CB 0.671 30.957 30.300 -0.023 0.000 1.025 184 R HN 0.551 nan 8.270 nan 0.000 0.469 185 I N 5.042 125.646 120.570 0.057 0.000 2.460 185 I HA 0.245 4.415 4.170 -0.001 0.000 0.298 185 I C -0.187 175.970 176.117 0.067 0.000 0.989 185 I CA -0.929 60.413 61.300 0.070 0.000 1.173 185 I CB 1.573 39.613 38.000 0.068 0.000 1.338 185 I HN 0.443 nan 8.210 nan 0.000 0.456 186 L N 5.914 127.190 121.223 0.088 0.000 2.410 186 L HA 0.259 4.598 4.340 -0.001 0.000 0.273 186 L C 0.668 177.589 176.870 0.085 0.000 1.144 186 L CA -0.092 54.804 54.840 0.094 0.000 0.863 186 L CB 0.150 42.288 42.059 0.132 0.000 1.140 186 L HN 0.552 nan 8.230 nan 0.000 0.463 187 R N 3.253 123.794 120.500 0.068 0.000 2.401 187 R HA 0.349 4.689 4.340 -0.001 0.000 0.299 187 R C 0.006 176.373 176.300 0.111 0.000 1.064 187 R CA -0.430 55.718 56.100 0.080 0.000 1.000 187 R CB 0.742 31.052 30.300 0.018 0.000 0.973 187 R HN 0.749 nan 8.270 nan 0.000 0.438 188 A N 3.099 126.021 122.820 0.170 0.000 2.531 188 A HA -0.005 4.314 4.320 -0.001 0.000 0.236 188 A C 1.256 178.929 177.584 0.148 0.000 1.062 188 A CA 0.505 52.641 52.037 0.166 0.000 0.760 188 A CB 0.280 19.401 19.000 0.201 0.000 0.995 188 A HN 1.010 nan 8.150 nan 0.000 0.501 189 S N 1.206 116.964 115.700 0.096 0.000 2.474 189 S HA -0.146 4.324 4.470 -0.001 0.000 0.235 189 S C 0.950 175.596 174.600 0.077 0.000 0.997 189 S CA 0.981 59.224 58.200 0.072 0.000 0.949 189 S CB -0.429 62.798 63.200 0.045 0.000 0.766 189 S HN 0.919 nan 8.310 nan 0.000 0.517 190 N N 1.401 120.165 118.700 0.105 0.000 2.268 190 N HA 0.150 4.889 4.740 -0.001 0.000 0.204 190 N C 0.137 175.834 175.510 0.312 0.000 1.124 190 N CA 0.056 53.183 53.050 0.129 0.000 0.838 190 N CB -0.305 38.208 38.487 0.042 0.000 0.994 190 N HN 0.289 nan 8.380 nan 0.000 0.489 191 S N 0.281 116.192 115.700 0.351 0.000 2.563 191 S HA 0.055 4.524 4.470 -0.001 0.000 0.284 191 S C 1.258 175.916 174.600 0.097 0.000 1.331 191 S CA 0.190 58.532 58.200 0.236 0.000 1.047 191 S CB 0.345 63.650 63.200 0.175 0.000 0.859 191 S HN 0.517 nan 8.310 nan 0.000 0.514 192 T N 2.091 116.667 114.554 0.037 0.000 3.107 192 T HA 0.106 4.455 4.350 -0.001 0.000 0.249 192 T C 0.230 175.027 174.700 0.161 0.000 1.096 192 T CA -0.057 62.072 62.100 0.049 0.000 1.012 192 T CB -0.259 68.634 68.868 0.041 0.000 0.977 192 T HN 0.585 nan 8.240 nan 0.000 0.527 193 Y N 3.093 123.390 120.300 -0.005 0.000 2.595 193 Y HA 0.516 5.065 4.550 -0.001 0.000 0.347 193 Y C -0.379 175.533 175.900 0.020 0.000 1.025 193 Y CA -2.015 56.084 58.100 -0.002 0.000 1.295 193 Y CB -0.151 38.272 38.460 -0.062 0.000 1.147 193 Y HN -0.030 nan 8.280 nan 0.000 0.515 194 K N 6.299 126.889 120.400 0.318 0.000 2.385 194 K HA 0.527 4.846 4.320 -0.001 0.000 0.248 194 K C -2.374 174.322 176.600 0.160 0.000 0.955 194 K CA -1.736 54.638 56.287 0.145 0.000 0.816 194 K CB 1.331 33.892 32.500 0.102 0.000 1.250 194 K HN 0.491 nan 8.250 nan 0.000 0.434 195 P HA 0.264 nan 4.420 nan 0.000 0.274 195 P C -0.142 177.137 177.300 -0.035 0.000 1.246 195 P CA -0.529 62.588 63.100 0.028 0.000 0.795 195 P CB 0.578 32.292 31.700 0.023 0.000 1.006 196 L N 1.961 123.167 121.223 -0.029 0.000 2.485 196 L HA 0.128 4.468 4.340 -0.001 0.000 0.275 196 L C -1.673 175.158 176.870 -0.064 0.000 1.207 196 L CA -1.525 53.282 54.840 -0.055 0.000 0.855 196 L CB -0.611 41.443 42.059 -0.009 0.000 1.114 196 L HN 0.323 nan 8.230 nan 0.000 0.485 197 P HA 0.051 nan 4.420 nan 0.000 0.272 197 P C -1.023 176.253 177.300 -0.041 0.000 1.230 197 P CA -0.466 62.596 63.100 -0.063 0.000 0.788 197 P CB 0.409 32.072 31.700 -0.062 0.000 0.949 198 Q N 0.670 120.439 119.800 -0.053 0.000 2.553 198 Q HA 0.377 4.716 4.340 -0.001 0.000 0.221 198 Q C -0.105 175.843 176.000 -0.087 0.000 1.219 198 Q CA -0.281 55.480 55.803 -0.070 0.000 0.955 198 Q CB 0.270 28.950 28.738 -0.097 0.000 1.399 198 Q HN 0.486 nan 8.270 nan 0.000 0.551 199 A N 0.795 123.577 122.820 -0.063 0.000 2.567 199 A HA 0.373 4.692 4.320 -0.001 0.000 0.240 199 A C 1.319 178.805 177.584 -0.163 0.000 1.053 199 A CA 1.009 52.993 52.037 -0.088 0.000 0.755 199 A CB -0.148 18.805 19.000 -0.079 0.000 0.978 199 A HN 0.948 nan 8.150 nan 0.000 0.507 200 G N 0.802 109.507 108.800 -0.159 0.000 2.175 200 G HA2 0.021 3.980 3.960 -0.001 0.000 0.244 200 G HA3 0.021 3.980 3.960 -0.001 0.000 0.244 200 G C 1.103 175.895 174.900 -0.179 0.000 0.982 200 G CA 0.898 45.889 45.100 -0.182 0.000 0.641 200 G HN 2.031 nan 8.290 nan 0.000 0.527 201 A N -0.565 122.094 122.820 -0.267 0.000 2.125 201 A HA 0.430 4.749 4.320 -0.001 0.000 0.219 201 A C 1.501 178.643 177.584 -0.737 0.000 1.156 201 A CA 1.832 53.553 52.037 -0.526 0.000 0.671 201 A CB -0.392 18.175 19.000 -0.721 0.000 0.794 201 A HN 0.818 nan 8.150 nan 0.000 0.459 202 F N -1.382 118.540 119.950 -0.046 0.000 2.668 202 F HA 0.418 4.944 4.527 -0.001 0.000 0.301 202 F C 1.618 177.396 175.800 -0.037 0.000 1.106 202 F CA 0.054 58.032 58.000 -0.036 0.000 1.289 202 F CB 0.106 39.087 39.000 -0.032 0.000 1.006 202 F HN 0.253 nan 8.300 nan 0.000 0.535 203 G N 0.673 109.495 108.800 0.037 0.000 2.155 203 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.257 203 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.257 203 G C 0.331 175.257 174.900 0.044 0.000 0.983 203 G CA 0.443 45.559 45.100 0.027 0.000 0.676 203 G HN 0.426 nan 8.290 nan 0.000 0.528 204 E N 1.039 121.263 120.200 0.041 0.000 2.371 204 E HA 0.344 4.694 4.350 -0.001 0.000 0.257 204 E C 0.126 176.676 176.600 -0.084 0.000 1.134 204 E CA -0.443 55.957 56.400 0.001 0.000 0.919 204 E CB 0.813 30.526 29.700 0.021 0.000 1.025 204 E HN 0.495 nan 8.360 nan 0.000 0.438 205 E N 0.209 120.311 120.200 -0.164 0.000 2.413 205 E HA 0.217 4.566 4.350 -0.001 0.000 0.263 205 E C -0.673 175.811 176.600 -0.194 0.000 1.015 205 E CA -0.129 56.093 56.400 -0.297 0.000 0.916 205 E CB 1.128 30.613 29.700 -0.359 0.000 0.947 205 E HN 0.261 nan 8.360 nan 0.000 0.440 206 V N 4.506 124.286 119.914 -0.224 0.000 2.531 206 V HA 0.285 4.404 4.120 -0.001 0.000 0.301 206 V C -0.031 176.110 176.094 0.078 0.000 1.034 206 V CA -0.746 61.450 62.300 -0.173 0.000 0.865 206 V CB 1.440 32.945 31.823 -0.530 0.000 0.995 206 V HN 0.552 nan 8.190 nan 0.000 0.424 207 I N 4.898 125.560 120.570 0.153 0.000 2.471 207 I HA 0.184 4.353 4.170 -0.001 0.000 0.286 207 I C 0.564 176.882 176.117 0.336 0.000 1.079 207 I CA -0.404 61.023 61.300 0.211 0.000 1.398 207 I CB 1.355 39.426 38.000 0.119 0.000 1.403 207 I HN 0.595 nan 8.210 nan 0.000 0.530 208 V N 4.656 124.756 119.914 0.311 0.000 2.788 208 V HA 0.044 4.163 4.120 -0.001 0.000 0.307 208 V C 0.842 176.921 176.094 -0.026 0.000 1.069 208 V CA -0.552 61.796 62.300 0.080 0.000 1.173 208 V CB 0.271 32.050 31.823 -0.074 0.000 0.925 208 V HN 1.028 nan 8.190 nan 0.000 0.492 209 N N 1.588 120.225 118.700 -0.104 0.000 2.741 209 N HA -0.188 4.552 4.740 -0.001 0.000 0.250 209 N C 0.904 176.218 175.510 -0.326 0.000 1.115 209 N CA 1.408 54.357 53.050 -0.167 0.000 0.724 209 N CB -1.876 36.524 38.487 -0.145 0.000 1.090 209 N HN 1.301 nan 8.380 nan 0.000 0.558 210 S N -0.716 114.902 115.700 -0.137 0.000 2.634 210 S HA 0.018 4.488 4.470 -0.001 0.000 0.221 210 S C 1.404 175.951 174.600 -0.088 0.000 0.952 210 S CA 0.040 58.160 58.200 -0.134 0.000 0.930 210 S CB 0.282 63.482 63.200 -0.001 0.000 0.780 210 S HN 0.423 nan 8.310 nan 0.000 0.498 211 E N 1.244 121.401 120.200 -0.072 0.000 2.358 211 E HA -0.051 4.298 4.350 -0.001 0.000 0.195 211 E C 0.386 177.052 176.600 0.110 0.000 1.010 211 E CA 0.305 56.739 56.400 0.058 0.000 0.856 211 E CB -0.518 29.253 29.700 0.119 0.000 0.795 211 E HN 0.856 nan 8.360 nan 0.000 0.504 212 Y N 0.000 120.325 120.300 0.041 0.000 2.660 212 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 212 Y CA 0.000 58.115 58.100 0.024 0.000 1.940 212 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758