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 3d39_1_D DATA FIRST_RESID 1 DATA SEQUENCE KEVEQNSGPL SVPEGAIASL NcTYSDRGSQ SFFWYRQYSG KSPELIMSIY DATA SEQUENCE SNGDKEDGXX RFTAQLNKAS QYVSLLIRDS QPSDSATYLc AVTXXXXTDS DATA SEQUENCE WGKLQFGAGT QVVVTPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKTVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.632 176.600 0.053 0.000 0.988 1 K CA 0.000 56.313 56.287 0.043 0.000 0.838 1 K CB 0.000 32.526 32.500 0.043 0.000 1.064 2 E N 0.845 121.080 120.200 0.059 0.000 2.021 2 E HA -0.010 4.332 4.350 -0.013 0.000 0.189 2 E C 0.078 176.737 176.600 0.097 0.000 0.980 2 E CA 1.123 57.568 56.400 0.074 0.000 0.803 2 E CB 0.357 30.095 29.700 0.063 0.000 0.766 2 E HN 0.275 nan 8.360 nan 0.000 0.449 3 V N 2.250 122.216 119.914 0.087 0.000 2.350 3 V HA 0.193 4.305 4.120 -0.013 0.000 0.276 3 V C -0.387 175.758 176.094 0.086 0.000 1.028 3 V CA -0.353 62.005 62.300 0.097 0.000 0.860 3 V CB 1.363 33.227 31.823 0.068 0.000 0.990 3 V HN 0.052 nan 8.190 nan 0.000 0.453 4 E N 3.523 123.776 120.200 0.088 0.000 2.133 4 E HA 0.456 4.798 4.350 -0.013 0.000 0.274 4 E C -0.605 176.051 176.600 0.093 0.000 0.930 4 E CA -0.178 56.271 56.400 0.081 0.000 0.770 4 E CB 1.423 31.165 29.700 0.069 0.000 1.104 4 E HN 0.710 nan 8.360 nan 0.000 0.403 5 Q N 2.939 122.800 119.800 0.101 0.000 2.345 5 Q HA 0.355 4.687 4.340 -0.013 0.000 0.268 5 Q C -0.719 175.354 176.000 0.122 0.000 1.054 5 Q CA -1.138 54.742 55.803 0.129 0.000 0.835 5 Q CB 1.051 29.880 28.738 0.151 0.000 1.339 5 Q HN 0.457 nan 8.270 nan 0.000 0.447 6 N N 0.983 119.766 118.700 0.138 0.000 1.920 6 N HA -0.154 4.578 4.740 -0.013 0.000 0.307 6 N C 0.677 176.248 175.510 0.102 0.000 1.305 6 N CA 0.795 53.915 53.050 0.117 0.000 0.800 6 N CB 0.659 39.220 38.487 0.123 0.000 1.035 6 N HN 0.715 nan 8.380 nan 0.000 0.498 7 S N 2.657 118.406 115.700 0.081 0.000 2.335 7 S HA 0.109 4.571 4.470 -0.013 0.000 0.216 7 S C 1.063 175.706 174.600 0.071 0.000 1.032 7 S CA 0.660 58.903 58.200 0.071 0.000 1.000 7 S CB -0.855 62.380 63.200 0.058 0.000 0.928 7 S HN 1.063 nan 8.310 nan 0.000 0.434 8 G N 1.756 110.596 108.800 0.066 0.000 2.699 8 G HA2 0.164 4.116 3.960 -0.013 0.000 0.686 8 G HA3 0.164 4.116 3.960 -0.013 0.000 0.686 8 G C -3.020 171.915 174.900 0.058 0.000 1.301 8 G CA -0.577 44.563 45.100 0.067 0.000 0.816 8 G HN 0.634 nan 8.290 nan 0.000 0.595 9 P HA 0.640 nan 4.420 nan 0.000 0.284 9 P C -0.905 176.430 177.300 0.058 0.000 1.258 9 P CA -0.729 62.410 63.100 0.065 0.000 0.824 9 P CB 1.658 33.397 31.700 0.066 0.000 1.038 10 L N 1.389 122.648 121.223 0.060 0.000 2.276 10 L HA 0.414 4.746 4.340 -0.013 0.000 0.286 10 L C -0.079 176.816 176.870 0.041 0.000 1.024 10 L CA -0.067 54.799 54.840 0.044 0.000 0.826 10 L CB 1.060 43.138 42.059 0.032 0.000 1.211 10 L HN 0.366 nan 8.230 nan 0.000 0.422 11 S N 4.644 120.366 115.700 0.036 0.000 2.438 11 S HA 0.785 5.247 4.470 -0.013 0.000 0.316 11 S C -0.665 173.948 174.600 0.022 0.000 1.084 11 S CA -0.545 57.676 58.200 0.035 0.000 1.107 11 S CB 0.488 63.712 63.200 0.040 0.000 0.981 11 S HN 0.496 nan 8.310 nan 0.000 0.466 12 V N 3.707 123.631 119.914 0.017 0.000 2.914 12 V HA 0.813 4.925 4.120 -0.013 0.000 0.314 12 V C -2.617 173.480 176.094 0.004 0.000 1.084 12 V CA -2.527 59.777 62.300 0.005 0.000 0.963 12 V CB 1.570 33.389 31.823 -0.006 0.000 1.025 12 V HN 0.659 nan 8.190 nan 0.000 0.432 13 P HA 0.324 nan 4.420 nan 0.000 0.279 13 P C -0.799 176.493 177.300 -0.014 0.000 1.276 13 P CA -0.386 62.708 63.100 -0.010 0.000 0.801 13 P CB 0.617 32.308 31.700 -0.014 0.000 1.127 14 E N -0.863 119.325 120.200 -0.021 0.000 2.316 14 E HA 0.429 4.772 4.350 -0.013 0.000 0.275 14 E C 0.748 177.334 176.600 -0.024 0.000 1.029 14 E CA -0.418 55.969 56.400 -0.021 0.000 0.871 14 E CB -0.381 29.303 29.700 -0.026 0.000 1.022 14 E HN 0.772 nan 8.360 nan 0.000 0.418 15 G N 1.806 110.591 108.800 -0.025 0.000 2.238 15 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.217 15 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.217 15 G C 0.433 175.317 174.900 -0.027 0.000 0.996 15 G CA -0.190 44.894 45.100 -0.027 0.000 0.632 15 G HN 0.962 nan 8.290 nan 0.000 0.503 16 A N -0.112 122.693 122.820 -0.025 0.000 2.267 16 A HA 0.779 5.091 4.320 -0.013 0.000 0.271 16 A C 0.340 177.905 177.584 -0.032 0.000 1.131 16 A CA -0.051 51.971 52.037 -0.025 0.000 0.818 16 A CB 0.348 19.337 19.000 -0.020 0.000 1.118 16 A HN 0.742 nan 8.150 nan 0.000 0.501 17 I N 0.517 121.068 120.570 -0.033 0.000 2.321 17 I HA 0.411 4.573 4.170 -0.013 0.000 0.291 17 I C 0.428 176.514 176.117 -0.051 0.000 0.998 17 I CA -0.108 61.167 61.300 -0.043 0.000 1.227 17 I CB 1.503 39.481 38.000 -0.037 0.000 1.368 17 I HN 0.601 nan 8.210 nan 0.000 0.466 18 A N 5.388 128.163 122.820 -0.075 0.000 2.294 18 A HA 0.504 4.816 4.320 -0.013 0.000 0.316 18 A C 0.156 177.653 177.584 -0.144 0.000 1.359 18 A CA -0.404 51.571 52.037 -0.104 0.000 0.956 18 A CB 0.332 19.251 19.000 -0.136 0.000 1.155 18 A HN 0.700 nan 8.150 nan 0.000 0.544 19 S N 3.728 119.362 115.700 -0.111 0.000 2.442 19 S HA 0.735 5.197 4.470 -0.013 0.000 0.297 19 S C -0.559 173.958 174.600 -0.138 0.000 1.131 19 S CA -0.532 57.598 58.200 -0.117 0.000 1.092 19 S CB 0.391 63.563 63.200 -0.046 0.000 0.998 19 S HN 0.543 nan 8.310 nan 0.000 0.478 20 L N 3.295 124.380 121.223 -0.231 0.000 2.346 20 L HA 0.608 4.940 4.340 -0.013 0.000 0.276 20 L C -0.427 176.397 176.870 -0.076 0.000 1.006 20 L CA -0.944 53.762 54.840 -0.223 0.000 0.817 20 L CB 1.891 43.611 42.059 -0.565 0.000 1.272 20 L HN 0.621 nan 8.230 nan 0.000 0.421 21 N N 0.868 119.621 118.700 0.089 0.000 2.402 21 N HA 0.695 5.427 4.740 -0.013 0.000 0.294 21 N C -1.396 174.238 175.510 0.207 0.000 1.203 21 N CA -0.421 52.693 53.050 0.105 0.000 0.838 21 N CB 2.268 40.871 38.487 0.193 0.000 1.306 21 N HN 0.572 nan 8.380 nan 0.000 0.510 22 c N 0.777 119.402 118.600 0.041 0.000 3.050 22 c HA 0.587 5.149 4.570 -0.013 0.000 0.416 22 c C -0.925 173.174 174.090 0.013 0.000 0.994 22 c CA -0.478 55.880 56.329 0.050 0.000 1.222 22 c CB -0.302 42.185 42.510 -0.039 0.000 1.612 22 c HN 0.867 nan 8.230 nan 0.000 0.550 23 T N 3.063 117.666 114.554 0.081 0.000 2.888 23 T HA 0.839 5.181 4.350 -0.013 0.000 0.284 23 T C -0.730 174.020 174.700 0.083 0.000 1.017 23 T CA -0.411 61.717 62.100 0.046 0.000 1.022 23 T CB 1.548 70.437 68.868 0.035 0.000 1.013 23 T HN 1.178 nan 8.240 nan 0.000 0.465 24 Y N -0.411 119.908 120.300 0.033 0.000 2.659 24 Y HA 0.773 5.313 4.550 -0.016 0.000 0.333 24 Y C 0.829 176.756 175.900 0.045 0.000 1.064 24 Y CA -0.869 57.254 58.100 0.037 0.000 1.141 24 Y CB 1.537 40.030 38.460 0.055 0.000 1.316 24 Y HN 0.663 nan 8.280 nan 0.000 0.509 25 S N -1.840 114.007 115.700 0.245 0.000 2.666 25 S HA 0.162 4.624 4.470 -0.013 0.000 0.239 25 S C -0.574 174.128 174.600 0.170 0.000 1.031 25 S CA -0.135 58.139 58.200 0.123 0.000 1.015 25 S CB 0.007 63.254 63.200 0.078 0.000 0.981 25 S HN 0.687 nan 8.310 nan 0.000 0.547 26 D N 1.906 122.474 120.400 0.279 0.000 2.317 26 D HA 0.341 4.973 4.640 -0.013 0.000 0.234 26 D C 0.946 177.419 176.300 0.289 0.000 1.112 26 D CA -0.350 53.770 54.000 0.201 0.000 0.840 26 D CB 1.062 41.936 40.800 0.124 0.000 1.078 26 D HN 0.112 nan 8.370 nan 0.000 0.486 27 R N 2.148 122.766 120.500 0.196 0.000 2.127 27 R HA -0.085 4.247 4.340 -0.013 0.000 0.238 27 R C 1.585 177.997 176.300 0.186 0.000 1.134 27 R CA 1.140 57.359 56.100 0.197 0.000 0.975 27 R CB 0.037 30.402 30.300 0.108 0.000 0.865 27 R HN 0.422 nan 8.270 nan 0.000 0.447 28 G N 0.212 109.083 108.800 0.118 0.000 3.181 28 G HA2 -0.023 3.930 3.960 -0.013 0.000 0.219 28 G HA3 -0.023 3.930 3.960 -0.013 0.000 0.219 28 G C -0.012 174.903 174.900 0.025 0.000 1.182 28 G CA -0.284 44.857 45.100 0.069 0.000 0.791 28 G HN 0.058 nan 8.290 nan 0.000 0.537 29 S N 0.142 115.855 115.700 0.022 0.000 2.546 29 S HA 0.101 4.563 4.470 -0.013 0.000 0.290 29 S C 0.860 175.331 174.600 -0.214 0.000 1.290 29 S CA 0.267 58.362 58.200 -0.175 0.000 1.069 29 S CB 1.261 64.262 63.200 -0.333 0.000 0.846 29 S HN 0.529 nan 8.310 nan 0.000 0.495 30 Q N 0.903 120.437 119.800 -0.444 0.000 2.157 30 Q HA 0.281 4.613 4.340 -0.013 0.000 0.235 30 Q C -0.223 175.425 176.000 -0.587 0.000 0.803 30 Q CA 0.027 55.627 55.803 -0.339 0.000 0.967 30 Q CB 1.046 29.693 28.738 -0.152 0.000 1.150 30 Q HN 0.525 nan 8.270 nan 0.000 0.482 31 S N -0.177 114.882 115.700 -1.068 0.000 2.541 31 S HA 0.719 5.181 4.470 -0.013 0.000 0.280 31 S C -1.768 171.877 174.600 -1.592 0.000 1.112 31 S CA -0.529 57.060 58.200 -1.018 0.000 0.925 31 S CB 0.773 63.730 63.200 -0.406 0.000 1.067 31 S HN 0.125 nan 8.310 nan 0.000 0.479 32 F N 2.778 122.133 119.950 -0.992 0.000 2.561 32 F HA 0.680 5.202 4.527 -0.007 0.000 0.313 32 F C -1.010 174.083 175.800 -1.178 0.000 1.126 32 F CA -0.752 56.690 58.000 -0.929 0.000 0.918 32 F CB 1.354 40.025 39.000 -0.548 0.000 1.199 32 F HN 0.360 nan 8.300 nan 0.000 0.444 33 F N 1.032 120.861 119.950 -0.202 0.000 2.561 33 F HA 0.450 4.969 4.527 -0.014 0.000 0.313 33 F C -1.179 174.431 175.800 -0.317 0.000 1.126 33 F CA -1.476 56.385 58.000 -0.231 0.000 0.918 33 F CB 1.428 40.342 39.000 -0.143 0.000 1.199 33 F HN 0.380 nan 8.300 nan 0.000 0.444 34 W N 2.903 124.242 121.300 0.064 0.000 2.433 34 W HA 0.596 5.266 4.660 0.017 0.000 0.315 34 W C -1.055 175.432 176.519 -0.054 0.000 1.087 34 W CA -0.550 56.823 57.345 0.047 0.000 1.205 34 W CB 1.038 30.467 29.460 -0.051 0.000 1.288 34 W HN 0.348 nan 8.180 nan 0.000 0.504 35 Y N 2.093 122.612 120.300 0.365 0.000 2.429 35 Y HA 0.469 5.010 4.550 -0.015 0.000 0.342 35 Y C 0.316 176.262 175.900 0.076 0.000 1.004 35 Y CA -1.372 56.837 58.100 0.183 0.000 1.075 35 Y CB 1.649 40.213 38.460 0.173 0.000 1.214 35 Y HN 0.212 nan 8.280 nan 0.000 0.455 36 R N 2.544 123.058 120.500 0.024 0.000 2.407 36 R HA 0.363 4.695 4.340 -0.013 0.000 0.303 36 R C -1.252 174.842 176.300 -0.343 0.000 0.981 36 R CA -0.572 55.294 56.100 -0.389 0.000 0.905 36 R CB 1.258 31.290 30.300 -0.447 0.000 1.099 36 R HN 0.848 nan 8.270 nan 0.000 0.459 37 Q N 4.074 123.591 119.800 -0.471 0.000 2.337 37 Q HA 0.200 4.532 4.340 -0.013 0.000 0.260 37 Q C -1.569 174.252 176.000 -0.299 0.000 0.982 37 Q CA -0.644 54.981 55.803 -0.297 0.000 0.734 37 Q CB 0.944 29.588 28.738 -0.156 0.000 1.272 37 Q HN 0.529 nan 8.270 nan 0.000 0.461 38 Y N 0.768 121.018 120.300 -0.083 0.000 2.379 38 Y HA 0.091 4.634 4.550 -0.012 0.000 0.337 38 Y C 1.039 176.917 175.900 -0.036 0.000 1.238 38 Y CA 0.174 58.242 58.100 -0.054 0.000 1.405 38 Y CB 0.997 39.441 38.460 -0.027 0.000 1.310 38 Y HN 0.492 nan 8.280 nan 0.000 0.569 39 S N 1.182 116.976 115.700 0.156 0.000 2.544 39 S HA 0.307 4.769 4.470 -0.013 0.000 0.290 39 S C 1.110 175.753 174.600 0.072 0.000 1.276 39 S CA 0.842 59.092 58.200 0.083 0.000 1.075 39 S CB -0.609 62.636 63.200 0.075 0.000 0.849 39 S HN 1.130 nan 8.310 nan 0.000 0.494 40 G N 4.444 113.269 108.800 0.043 0.000 2.258 40 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.233 40 G HA3 -0.215 3.737 3.960 -0.013 0.000 0.233 40 G C 0.121 175.039 174.900 0.030 0.000 1.006 40 G CA 0.489 45.607 45.100 0.031 0.000 0.620 40 G HN 0.820 nan 8.290 nan 0.000 0.511 41 K N 0.179 120.609 120.400 0.051 0.000 2.270 41 K HA 0.772 5.084 4.320 -0.013 0.000 0.248 41 K C 0.237 176.849 176.600 0.021 0.000 1.076 41 K CA -0.026 56.288 56.287 0.046 0.000 0.957 41 K CB 0.840 33.388 32.500 0.080 0.000 1.400 41 K HN 0.681 nan 8.250 nan 0.000 0.573 42 S N 0.229 115.942 115.700 0.021 0.000 2.608 42 S HA 0.434 4.896 4.470 -0.013 0.000 0.291 42 S C -2.640 171.953 174.600 -0.013 0.000 1.146 42 S CA -1.342 56.851 58.200 -0.011 0.000 1.043 42 S CB 0.915 64.116 63.200 0.001 0.000 1.037 42 S HN 0.282 nan 8.310 nan 0.000 0.520 43 P HA 0.243 nan 4.420 nan 0.000 0.267 43 P C -0.804 176.593 177.300 0.162 0.000 1.209 43 P CA 0.095 63.191 63.100 -0.007 0.000 0.763 43 P CB 0.266 31.854 31.700 -0.187 0.000 0.816 44 E N 2.939 123.246 120.200 0.179 0.000 2.187 44 E HA 0.315 4.657 4.350 -0.013 0.000 0.268 44 E C -1.071 175.588 176.600 0.098 0.000 0.896 44 E CA -1.105 55.381 56.400 0.144 0.000 0.766 44 E CB 1.153 30.889 29.700 0.060 0.000 1.142 44 E HN 0.242 nan 8.360 nan 0.000 0.408 45 L N 6.176 127.375 121.223 -0.040 0.000 2.361 45 L HA 0.190 4.522 4.340 -0.013 0.000 0.278 45 L C 0.440 177.205 176.870 -0.174 0.000 1.113 45 L CA 0.630 55.251 54.840 -0.364 0.000 0.849 45 L CB 0.533 42.350 42.059 -0.403 0.000 1.155 45 L HN 0.690 nan 8.230 nan 0.000 0.452 46 I N 1.853 122.315 120.570 -0.180 0.000 4.312 46 I HA 0.404 4.566 4.170 -0.013 0.000 0.324 46 I C -0.135 175.917 176.117 -0.109 0.000 1.298 46 I CA 0.045 61.261 61.300 -0.140 0.000 1.231 46 I CB 0.434 38.244 38.000 -0.317 0.000 1.152 46 I HN 0.389 nan 8.210 nan 0.000 0.421 47 M N 1.454 121.018 119.600 -0.060 0.000 2.284 47 M HA 0.423 4.895 4.480 -0.013 0.000 0.281 47 M C -1.461 174.870 176.300 0.052 0.000 1.083 47 M CA -0.330 54.981 55.300 0.019 0.000 0.965 47 M CB 2.117 34.753 32.600 0.061 0.000 1.717 47 M HN -0.049 nan 8.290 nan 0.000 0.479 48 S N 3.859 119.551 115.700 -0.013 0.000 2.478 48 S HA 0.766 5.228 4.470 -0.013 0.000 0.312 48 S C -0.695 173.616 174.600 -0.482 0.000 1.094 48 S CA -0.608 57.498 58.200 -0.157 0.000 1.081 48 S CB 1.851 65.037 63.200 -0.023 0.000 1.007 48 S HN 0.700 nan 8.310 nan 0.000 0.475 49 I N 2.731 122.957 120.570 -0.573 0.000 2.569 49 I HA 0.435 4.597 4.170 -0.013 0.000 0.296 49 I C -0.945 174.857 176.117 -0.526 0.000 1.028 49 I CA -0.714 60.276 61.300 -0.517 0.000 1.082 49 I CB 1.648 39.542 38.000 -0.177 0.000 1.264 49 I HN 0.725 nan 8.210 nan 0.000 0.429 50 Y N 3.264 123.586 120.300 0.036 0.000 2.526 50 Y HA 0.271 4.816 4.550 -0.008 0.000 0.265 50 Y C 0.772 176.729 175.900 0.095 0.000 1.092 50 Y CA -0.345 57.782 58.100 0.044 0.000 1.277 50 Y CB 0.117 38.576 38.460 -0.002 0.000 1.228 50 Y HN 0.510 nan 8.280 nan 0.000 0.507 51 S N -0.828 114.986 115.700 0.190 0.000 2.618 51 S HA 0.393 4.855 4.470 -0.013 0.000 0.277 51 S C -1.047 173.592 174.600 0.064 0.000 1.138 51 S CA -1.202 57.076 58.200 0.131 0.000 0.844 51 S CB 1.507 64.774 63.200 0.112 0.000 1.127 51 S HN 0.006 nan 8.310 nan 0.000 0.474 52 N N 1.007 119.735 118.700 0.046 0.000 2.292 52 N HA 0.481 5.213 4.740 -0.013 0.000 0.258 52 N C 0.701 176.224 175.510 0.021 0.000 1.261 52 N CA 2.225 55.287 53.050 0.020 0.000 0.845 52 N CB -0.083 38.418 38.487 0.023 0.000 1.064 52 N HN 1.255 nan 8.380 nan 0.000 0.471 53 G N 1.599 110.408 108.800 0.015 0.000 2.318 53 G HA2 -0.093 3.859 3.960 -0.013 0.000 0.367 53 G HA3 -0.093 3.859 3.960 -0.013 0.000 0.367 53 G C -1.865 173.045 174.900 0.018 0.000 1.260 53 G CA -0.825 44.286 45.100 0.019 0.000 1.055 53 G HN 0.511 nan 8.290 nan 0.000 0.484 54 D N 0.732 121.144 120.400 0.020 0.000 2.278 54 D HA 0.596 5.228 4.640 -0.013 0.000 0.245 54 D C -0.040 176.272 176.300 0.020 0.000 1.052 54 D CA -0.177 53.835 54.000 0.020 0.000 0.834 54 D CB 1.978 42.790 40.800 0.020 0.000 1.194 54 D HN 0.607 nan 8.370 nan 0.000 0.481 55 K N 1.402 121.813 120.400 0.019 0.000 2.244 55 K HA 0.312 4.624 4.320 -0.013 0.000 0.260 55 K C -0.779 175.842 176.600 0.035 0.000 0.951 55 K CA -0.603 55.697 56.287 0.022 0.000 0.826 55 K CB 1.620 34.123 32.500 0.005 0.000 1.108 55 K HN 0.317 nan 8.250 nan 0.000 0.433 56 E N 3.219 123.442 120.200 0.038 0.000 2.199 56 E HA 0.169 4.511 4.350 -0.013 0.000 0.269 56 E C -1.656 174.977 176.600 0.055 0.000 0.899 56 E CA -0.581 55.845 56.400 0.044 0.000 0.772 56 E CB 1.570 31.285 29.700 0.025 0.000 1.155 56 E HN 0.575 nan 8.360 nan 0.000 0.408 57 D N 3.269 123.716 120.400 0.078 0.000 2.381 57 D HA 0.347 4.979 4.640 -0.013 0.000 0.245 57 D C -0.146 176.183 176.300 0.049 0.000 1.297 57 D CA 0.764 54.816 54.000 0.087 0.000 0.931 57 D CB 0.499 41.385 40.800 0.143 0.000 1.334 57 D HN 0.799 nan 8.370 nan 0.000 0.535 62 F N 1.723 121.646 119.950 -0.045 0.000 2.399 62 F HA 0.429 4.939 4.527 -0.028 0.000 0.342 62 F C 0.640 176.399 175.800 -0.068 0.000 1.106 62 F CA 0.051 58.006 58.000 -0.075 0.000 1.196 62 F CB 1.381 40.347 39.000 -0.057 0.000 1.163 62 F HN -0.297 nan 8.300 nan 0.000 0.547 63 T N 2.151 116.776 114.554 0.118 0.000 3.031 63 T HA 0.662 5.004 4.350 -0.013 0.000 0.305 63 T C -0.673 174.023 174.700 -0.006 0.000 0.985 63 T CA -0.673 61.454 62.100 0.044 0.000 1.008 63 T CB 1.241 70.118 68.868 0.016 0.000 1.005 63 T HN 0.742 nan 8.240 nan 0.000 0.444 64 A N 3.764 126.597 122.820 0.020 0.000 2.305 64 A HA 0.789 5.101 4.320 -0.013 0.000 0.322 64 A C -0.302 177.307 177.584 0.041 0.000 1.187 64 A CA -0.724 51.341 52.037 0.046 0.000 0.825 64 A CB 0.796 19.885 19.000 0.148 0.000 1.164 64 A HN 0.779 nan 8.150 nan 0.000 0.498 65 Q N 0.234 120.061 119.800 0.044 0.000 2.433 65 Q HA 0.743 5.075 4.340 -0.013 0.000 0.279 65 Q C -1.461 174.537 176.000 -0.003 0.000 1.105 65 Q CA -0.833 54.988 55.803 0.030 0.000 0.815 65 Q CB 2.626 31.398 28.738 0.058 0.000 1.403 65 Q HN 0.610 nan 8.270 nan 0.000 0.435 66 L N 1.486 122.695 121.223 -0.024 0.000 2.436 66 L HA 0.596 4.928 4.340 -0.013 0.000 0.268 66 L C -1.842 175.011 176.870 -0.029 0.000 0.974 66 L CA -0.288 54.490 54.840 -0.104 0.000 0.826 66 L CB 2.151 44.075 42.059 -0.225 0.000 1.291 66 L HN 0.651 nan 8.230 nan 0.000 0.406 67 N N 3.455 122.158 118.700 0.005 0.000 2.682 67 N HA 0.300 5.032 4.740 -0.013 0.000 0.252 67 N C 0.141 175.647 175.510 -0.007 0.000 1.081 67 N CA -0.292 52.776 53.050 0.029 0.000 0.844 67 N CB 1.021 39.561 38.487 0.088 0.000 1.167 67 N HN 0.718 nan 8.380 nan 0.000 0.523 68 K N 1.029 121.419 120.400 -0.016 0.000 2.209 68 K HA -0.048 4.264 4.320 -0.013 0.000 0.204 68 K C 1.445 178.069 176.600 0.041 0.000 1.048 68 K CA 1.429 57.751 56.287 0.058 0.000 0.940 68 K CB 0.189 32.752 32.500 0.106 0.000 0.729 68 K HN 0.527 nan 8.250 nan 0.000 0.451 69 A N 0.024 122.851 122.820 0.011 0.000 2.067 69 A HA -0.029 4.283 4.320 -0.013 0.000 0.217 69 A C 1.933 179.495 177.584 -0.036 0.000 1.156 69 A CA 1.284 53.320 52.037 -0.002 0.000 0.683 69 A CB 0.060 19.058 19.000 -0.002 0.000 0.808 69 A HN 0.145 nan 8.150 nan 0.000 0.455 70 S N -1.437 114.230 115.700 -0.056 0.000 2.629 70 S HA 0.238 4.700 4.470 -0.013 0.000 0.236 70 S C -0.133 174.386 174.600 -0.134 0.000 1.010 70 S CA -0.088 58.059 58.200 -0.088 0.000 0.981 70 S CB -0.249 62.890 63.200 -0.101 0.000 0.919 70 S HN 0.526 nan 8.310 nan 0.000 0.514 71 Q N 0.321 119.999 119.800 -0.202 0.000 2.459 71 Q HA -0.218 4.114 4.340 -0.013 0.000 0.314 71 Q C -0.979 174.727 176.000 -0.489 0.000 1.432 71 Q CA 0.791 56.225 55.803 -0.615 0.000 0.823 71 Q CB -1.883 26.356 28.738 -0.833 0.000 1.124 71 Q HN 0.705 nan 8.270 nan 0.000 0.392 72 Y N -0.846 119.289 120.300 -0.275 0.000 2.396 72 Y HA 0.595 5.118 4.550 -0.044 0.000 0.332 72 Y C -0.987 174.881 175.900 -0.054 0.000 1.034 72 Y CA -1.016 57.014 58.100 -0.117 0.000 1.057 72 Y CB 1.481 39.886 38.460 -0.091 0.000 1.220 72 Y HN -0.028 nan 8.280 nan 0.000 0.440 73 V N 4.576 124.239 119.914 -0.419 0.000 2.680 73 V HA 0.768 4.880 4.120 -0.013 0.000 0.309 73 V C -0.443 175.445 176.094 -0.344 0.000 1.052 73 V CA -0.540 61.559 62.300 -0.334 0.000 0.908 73 V CB 1.350 33.027 31.823 -0.243 0.000 1.001 73 V HN 0.825 nan 8.190 nan 0.000 0.431 74 S N 3.687 119.329 115.700 -0.096 0.000 2.671 74 S HA 0.925 5.388 4.470 -0.013 0.000 0.299 74 S C -1.299 173.333 174.600 0.052 0.000 1.116 74 S CA -0.815 57.371 58.200 -0.023 0.000 0.912 74 S CB 2.191 65.316 63.200 -0.124 0.000 1.130 74 S HN 0.821 nan 8.310 nan 0.000 0.501 75 L N 1.664 122.664 121.223 -0.373 0.000 2.476 75 L HA 0.599 4.931 4.340 -0.013 0.000 0.269 75 L C -1.891 174.722 176.870 -0.428 0.000 0.965 75 L CA -0.725 53.707 54.840 -0.679 0.000 0.845 75 L CB 1.661 42.726 42.059 -1.656 0.000 1.259 75 L HN 0.732 nan 8.230 nan 0.000 0.403 76 L N 6.045 127.124 121.223 -0.239 0.000 2.309 76 L HA 0.534 4.866 4.340 -0.013 0.000 0.282 76 L C -0.200 176.615 176.870 -0.092 0.000 1.036 76 L CA -0.244 54.508 54.840 -0.146 0.000 0.806 76 L CB 1.540 43.557 42.059 -0.071 0.000 1.220 76 L HN 0.538 nan 8.230 nan 0.000 0.429 77 I N 3.467 123.979 120.570 -0.095 0.000 2.359 77 I HA 0.390 4.552 4.170 -0.013 0.000 0.284 77 I C 0.436 176.516 176.117 -0.062 0.000 1.018 77 I CA -0.555 60.729 61.300 -0.027 0.000 1.173 77 I CB 1.253 39.230 38.000 -0.038 0.000 1.326 77 I HN 0.510 nan 8.210 nan 0.000 0.462 78 R N 4.227 124.683 120.500 -0.072 0.000 2.410 78 R HA 0.129 4.461 4.340 -0.013 0.000 0.288 78 R C -0.417 175.833 176.300 -0.083 0.000 1.051 78 R CA -0.152 55.905 56.100 -0.070 0.000 1.021 78 R CB 0.637 30.896 30.300 -0.068 0.000 1.032 78 R HN 0.700 nan 8.270 nan 0.000 0.481 79 D N 1.440 121.802 120.400 -0.062 0.000 3.133 79 D HA -0.141 4.491 4.640 -0.013 0.000 0.239 79 D C -1.328 174.938 176.300 -0.057 0.000 1.136 79 D CA 0.737 54.702 54.000 -0.058 0.000 0.898 79 D CB -0.369 40.393 40.800 -0.063 0.000 0.959 79 D HN 0.424 nan 8.370 nan 0.000 0.415 80 S N 1.961 117.637 115.700 -0.040 0.000 2.499 80 S HA 0.356 4.818 4.470 -0.013 0.000 0.275 80 S C 0.359 174.952 174.600 -0.010 0.000 1.257 80 S CA -0.763 57.424 58.200 -0.022 0.000 1.050 80 S CB 1.643 64.837 63.200 -0.010 0.000 0.937 80 S HN 0.402 nan 8.310 nan 0.000 0.490 81 Q N 2.478 122.281 119.800 0.004 0.000 2.260 81 Q HA 0.305 4.637 4.340 -0.013 0.000 0.238 81 Q C -1.773 174.250 176.000 0.038 0.000 0.948 81 Q CA -1.904 53.908 55.803 0.014 0.000 0.895 81 Q CB 0.502 29.254 28.738 0.023 0.000 1.218 81 Q HN 0.280 nan 8.270 nan 0.000 0.470 82 P HA -0.048 nan 4.420 nan 0.000 0.233 82 P C 0.008 177.353 177.300 0.074 0.000 1.167 82 P CA 0.682 63.805 63.100 0.038 0.000 0.770 82 P CB 0.318 32.020 31.700 0.003 0.000 0.837 83 S N -2.018 113.730 115.700 0.081 0.000 2.671 83 S HA 0.061 4.524 4.470 -0.013 0.000 0.220 83 S C 0.885 175.653 174.600 0.280 0.000 0.951 83 S CA 0.072 58.344 58.200 0.120 0.000 0.932 83 S CB -0.710 62.526 63.200 0.060 0.000 0.777 83 S HN -0.019 nan 8.310 nan 0.000 0.508 84 D N 1.642 122.192 120.400 0.251 0.000 2.349 84 D HA 0.167 4.800 4.640 -0.013 0.000 0.214 84 D C -0.297 176.214 176.300 0.353 0.000 1.063 84 D CA 0.106 54.303 54.000 0.329 0.000 0.847 84 D CB 0.369 41.316 40.800 0.245 0.000 0.933 84 D HN 0.280 nan 8.370 nan 0.000 0.513 85 S N 0.943 116.820 115.700 0.295 0.000 2.443 85 S HA 0.540 5.002 4.470 -0.013 0.000 0.284 85 S C 0.263 175.024 174.600 0.269 0.000 1.206 85 S CA -0.322 58.029 58.200 0.251 0.000 1.074 85 S CB 0.770 64.075 63.200 0.175 0.000 0.963 85 S HN 0.311 nan 8.310 nan 0.000 0.501 86 A N 2.892 125.801 122.820 0.148 0.000 2.506 86 A HA 0.792 5.104 4.320 -0.013 0.000 0.305 86 A C -0.443 177.094 177.584 -0.078 0.000 1.166 86 A CA -0.754 51.228 52.037 -0.091 0.000 0.638 86 A CB 0.901 19.523 19.000 -0.629 0.000 1.336 86 A HN 0.472 nan 8.150 nan 0.000 0.493 87 T N 0.008 114.454 114.554 -0.180 0.000 2.829 87 T HA 0.624 4.966 4.350 -0.013 0.000 0.282 87 T C -1.721 172.858 174.700 -0.200 0.000 0.990 87 T CA 0.096 62.158 62.100 -0.063 0.000 1.028 87 T CB -0.054 68.816 68.868 0.003 0.000 0.951 87 T HN 0.323 nan 8.240 nan 0.000 0.460 88 Y N 4.815 125.157 120.300 0.070 0.000 2.334 88 Y HA 0.484 5.043 4.550 0.015 0.000 0.336 88 Y C -0.114 175.977 175.900 0.317 0.000 0.960 88 Y CA -1.219 56.968 58.100 0.147 0.000 1.164 88 Y CB 1.044 39.538 38.460 0.056 0.000 1.155 88 Y HN 0.288 nan 8.280 nan 0.000 0.478 89 L N 3.537 125.036 121.223 0.460 0.000 2.289 89 L HA 0.288 4.620 4.340 -0.013 0.000 0.285 89 L C 0.006 177.132 176.870 0.427 0.000 1.049 89 L CA -0.556 54.529 54.840 0.409 0.000 0.804 89 L CB 1.104 43.338 42.059 0.291 0.000 1.195 89 L HN 0.737 nan 8.230 nan 0.000 0.428 90 c N 4.190 122.876 118.600 0.143 0.000 2.347 90 c HA 0.822 5.384 4.570 -0.013 0.000 0.353 90 c C 0.371 174.369 174.090 -0.152 0.000 1.273 90 c CA -0.461 55.654 56.329 -0.357 0.000 1.861 90 c CB -0.042 42.214 42.510 -0.423 0.000 2.420 90 c HN 0.925 nan 8.230 nan 0.000 0.542 91 A N 5.078 127.768 122.820 -0.217 0.000 2.414 91 A HA 0.836 5.148 4.320 -0.013 0.000 0.306 91 A C -1.368 176.115 177.584 -0.170 0.000 1.054 91 A CA -0.394 51.475 52.037 -0.280 0.000 0.724 91 A CB 1.551 20.260 19.000 -0.484 0.000 1.267 91 A HN 0.815 nan 8.150 nan 0.000 0.418 92 V N 1.020 120.795 119.914 -0.231 0.000 2.686 92 V HA 0.788 4.900 4.120 -0.013 0.000 0.306 92 V C 0.025 175.954 176.094 -0.273 0.000 1.065 92 V CA -0.125 61.999 62.300 -0.293 0.000 0.894 92 V CB 2.059 33.719 31.823 -0.271 0.000 1.004 92 V HN 1.152 nan 8.190 nan 0.000 0.424 99 D N 0.277 120.648 120.400 -0.049 0.000 2.725 99 D HA 0.277 4.909 4.640 -0.013 0.000 0.292 99 D C 0.278 176.596 176.300 0.030 0.000 1.288 99 D CA -0.024 53.962 54.000 -0.024 0.000 0.784 99 D CB 1.086 41.877 40.800 -0.015 0.000 1.308 99 D HN -0.096 nan 8.370 nan 0.000 0.429 100 S N -0.736 114.970 115.700 0.010 0.000 2.413 100 S HA -0.159 4.303 4.470 -0.013 0.000 0.237 100 S C 0.654 175.429 174.600 0.291 0.000 1.044 100 S CA 1.553 59.792 58.200 0.065 0.000 1.024 100 S CB -0.281 62.863 63.200 -0.093 0.000 0.829 100 S HN 0.502 nan 8.310 nan 0.000 0.475 101 W N 0.885 122.171 121.300 -0.025 0.000 2.871 101 W HA 0.461 5.112 4.660 -0.014 0.000 0.340 101 W C 0.904 177.410 176.519 -0.023 0.000 1.058 101 W CA -1.090 56.242 57.345 -0.021 0.000 1.633 101 W CB -0.491 28.959 29.460 -0.018 0.000 1.067 101 W HN 0.124 nan 8.180 nan 0.000 0.554 102 G N 1.876 110.782 108.800 0.178 0.000 2.333 102 G HA2 0.324 4.276 3.960 -0.013 0.000 0.290 102 G HA3 0.324 4.276 3.960 -0.013 0.000 0.290 102 G C 0.118 175.041 174.900 0.039 0.000 1.150 102 G CA -0.543 44.604 45.100 0.078 0.000 0.895 102 G HN -0.106 nan 8.290 nan 0.000 0.444 103 K N 1.156 121.565 120.400 0.016 0.000 2.586 103 K HA -0.078 4.234 4.320 -0.013 0.000 0.280 103 K C 0.014 176.597 176.600 -0.029 0.000 0.972 103 K CA -0.208 56.079 56.287 -0.001 0.000 1.040 103 K CB 0.666 33.166 32.500 -0.000 0.000 0.870 103 K HN 0.291 nan 8.250 nan 0.000 0.497 104 L N 3.566 124.760 121.223 -0.049 0.000 2.361 104 L HA -0.018 4.314 4.340 -0.013 0.000 0.278 104 L C -0.087 176.660 176.870 -0.204 0.000 1.113 104 L CA 0.626 55.373 54.840 -0.156 0.000 0.849 104 L CB 0.531 42.456 42.059 -0.224 0.000 1.155 104 L HN 0.424 nan 8.230 nan 0.000 0.452 105 Q N 5.004 124.672 119.800 -0.220 0.000 2.274 105 Q HA 0.298 4.630 4.340 -0.013 0.000 0.256 105 Q C -1.132 174.724 176.000 -0.241 0.000 0.927 105 Q CA -0.020 55.698 55.803 -0.141 0.000 0.939 105 Q CB 1.390 30.089 28.738 -0.065 0.000 1.201 105 Q HN 0.452 nan 8.270 nan 0.000 0.426 106 F N -0.004 119.932 119.950 -0.024 0.000 2.469 106 F HA 0.465 4.982 4.527 -0.016 0.000 0.332 106 F C 1.101 176.892 175.800 -0.015 0.000 1.103 106 F CA -0.594 57.383 58.000 -0.038 0.000 0.979 106 F CB 1.648 40.602 39.000 -0.076 0.000 1.137 106 F HN 0.550 nan 8.300 nan 0.000 0.463 107 G N 0.858 109.779 108.800 0.200 0.000 2.599 107 G HA2 0.387 4.339 3.960 -0.013 0.000 0.264 107 G HA3 0.387 4.339 3.960 -0.013 0.000 0.264 107 G C 0.716 175.702 174.900 0.143 0.000 1.200 107 G CA -0.067 45.119 45.100 0.143 0.000 0.896 107 G HN 0.877 nan 8.290 nan 0.000 0.536 108 A N -0.740 122.145 122.820 0.107 0.000 1.969 108 A HA 0.486 4.798 4.320 -0.013 0.000 0.218 108 A C 1.523 179.157 177.584 0.085 0.000 1.169 108 A CA 1.755 53.840 52.037 0.079 0.000 0.635 108 A CB -0.790 18.250 19.000 0.068 0.000 0.810 108 A HN 2.568 nan 8.150 nan 0.000 0.445 109 G N -2.305 106.573 108.800 0.129 0.000 2.742 109 G HA2 0.279 4.231 3.960 -0.013 0.000 0.686 109 G HA3 0.279 4.231 3.960 -0.013 0.000 0.686 109 G C -0.306 174.688 174.900 0.157 0.000 1.220 109 G CA -0.105 45.089 45.100 0.156 0.000 0.783 109 G HN 1.116 nan 8.290 nan 0.000 0.646 110 T N 0.423 115.101 114.554 0.207 0.000 2.758 110 T HA 0.593 4.935 4.350 -0.013 0.000 0.285 110 T C 0.302 175.111 174.700 0.182 0.000 0.981 110 T CA 0.009 62.212 62.100 0.172 0.000 0.965 110 T CB 1.275 70.240 68.868 0.161 0.000 0.927 110 T HN 0.861 nan 8.240 nan 0.000 0.448 111 Q N 4.107 123.988 119.800 0.134 0.000 2.296 111 Q HA 0.487 4.819 4.340 -0.013 0.000 0.262 111 Q C -1.313 174.771 176.000 0.139 0.000 0.981 111 Q CA -0.517 55.364 55.803 0.130 0.000 0.905 111 Q CB 0.726 29.519 28.738 0.093 0.000 1.186 111 Q HN 0.583 nan 8.270 nan 0.000 0.399 112 V N 5.190 125.214 119.914 0.185 0.000 2.409 112 V HA 0.337 4.449 4.120 -0.013 0.000 0.291 112 V C -0.551 175.631 176.094 0.147 0.000 1.020 112 V CA -0.779 61.616 62.300 0.158 0.000 0.848 112 V CB 1.798 33.739 31.823 0.196 0.000 0.990 112 V HN 0.618 nan 8.190 nan 0.000 0.430 113 V N 5.840 125.814 119.914 0.101 0.000 2.370 113 V HA 0.360 4.472 4.120 -0.013 0.000 0.283 113 V C -0.027 176.109 176.094 0.071 0.000 1.023 113 V CA -0.584 61.770 62.300 0.090 0.000 0.857 113 V CB 1.871 33.739 31.823 0.075 0.000 0.985 113 V HN 0.622 nan 8.190 nan 0.000 0.443 114 V N 4.990 124.949 119.914 0.075 0.000 2.353 114 V HA 0.256 4.368 4.120 -0.013 0.000 0.264 114 V C 0.799 176.907 176.094 0.025 0.000 1.049 114 V CA -0.446 61.883 62.300 0.047 0.000 0.896 114 V CB 1.060 32.915 31.823 0.053 0.000 1.025 114 V HN 1.017 nan 8.190 nan 0.000 0.475 115 T N 4.921 119.482 114.554 0.011 0.000 2.907 115 T HA 0.418 4.760 4.350 -0.013 0.000 0.298 115 T C -2.238 172.441 174.700 -0.035 0.000 1.017 115 T CA -1.566 60.528 62.100 -0.010 0.000 1.118 115 T CB 1.434 70.300 68.868 -0.004 0.000 0.948 115 T HN 0.490 nan 8.240 nan 0.000 0.531 116 P HA 0.266 nan 4.420 nan 0.000 0.282 116 P C -0.681 176.560 177.300 -0.099 0.000 1.249 116 P CA -0.524 62.522 63.100 -0.091 0.000 0.806 116 P CB 0.691 32.311 31.700 -0.134 0.000 0.984 117 D N 2.501 122.847 120.400 -0.090 0.000 2.348 117 D HA 0.153 4.785 4.640 -0.013 0.000 0.259 117 D C 0.145 176.376 176.300 -0.114 0.000 1.296 117 D CA 0.220 54.171 54.000 -0.082 0.000 0.931 117 D CB -0.144 40.617 40.800 -0.064 0.000 1.067 117 D HN 0.302 nan 8.370 nan 0.000 0.503 118 I N 0.520 121.019 120.570 -0.119 0.000 2.330 118 I HA 0.196 4.358 4.170 -0.013 0.000 0.286 118 I C 1.222 177.284 176.117 -0.092 0.000 1.025 118 I CA -0.767 60.443 61.300 -0.151 0.000 1.197 118 I CB 1.577 39.446 38.000 -0.218 0.000 1.358 118 I HN -0.048 nan 8.210 nan 0.000 0.467 119 Q N 5.218 124.975 119.800 -0.072 0.000 1.975 119 Q HA -0.171 4.161 4.340 -0.013 0.000 0.205 119 Q C 0.246 176.236 176.000 -0.016 0.000 0.990 119 Q CA 2.033 57.817 55.803 -0.031 0.000 0.845 119 Q CB -0.367 28.364 28.738 -0.011 0.000 0.913 119 Q HN 0.971 nan 8.270 nan 0.000 0.420 120 N N 0.514 119.212 118.700 -0.002 0.000 2.540 120 N HA 0.353 5.085 4.740 -0.013 0.000 0.275 120 N C -2.727 172.789 175.510 0.009 0.000 1.053 120 N CA -1.297 51.756 53.050 0.005 0.000 0.876 120 N CB 1.963 40.459 38.487 0.014 0.000 1.284 120 N HN -0.158 nan 8.380 nan 0.000 0.518 121 P HA 0.167 nan 4.420 nan 0.000 0.272 121 P C -1.307 176.002 177.300 0.016 0.000 1.230 121 P CA 0.025 63.118 63.100 -0.011 0.000 0.788 121 P CB 0.724 32.416 31.700 -0.013 0.000 0.949 122 D N 0.024 120.437 120.400 0.022 0.000 2.336 122 D HA 0.272 4.904 4.640 -0.013 0.000 0.248 122 D C -3.002 173.317 176.300 0.030 0.000 1.326 122 D CA -2.174 51.842 54.000 0.027 0.000 0.973 122 D CB 0.776 41.582 40.800 0.011 0.000 1.255 122 D HN 0.003 nan 8.370 nan 0.000 0.558 123 P HA 0.398 nan 4.420 nan 0.000 0.265 123 P C -0.806 176.491 177.300 -0.006 0.000 1.193 123 P CA -0.002 63.132 63.100 0.056 0.000 0.765 123 P CB 0.887 32.650 31.700 0.105 0.000 0.823 124 A N 2.586 125.364 122.820 -0.070 0.000 2.555 124 A HA 0.531 4.843 4.320 -0.013 0.000 0.297 124 A C -1.443 175.909 177.584 -0.386 0.000 1.060 124 A CA -0.493 51.370 52.037 -0.290 0.000 0.710 124 A CB 1.181 19.968 19.000 -0.355 0.000 1.282 124 A HN 0.237 nan 8.150 nan 0.000 0.399 125 V N 2.956 122.544 119.914 -0.542 0.000 2.378 125 V HA 0.515 4.627 4.120 -0.013 0.000 0.288 125 V C -1.263 174.663 176.094 -0.281 0.000 1.016 125 V CA -0.356 61.751 62.300 -0.323 0.000 0.840 125 V CB 0.581 32.298 31.823 -0.177 0.000 0.994 125 V HN 0.722 nan 8.190 nan 0.000 0.431 126 Y N 2.222 122.614 120.300 0.154 0.000 2.409 126 Y HA 0.571 5.113 4.550 -0.013 0.000 0.339 126 Y C 0.299 176.286 175.900 0.146 0.000 1.033 126 Y CA -0.982 57.205 58.100 0.144 0.000 1.094 126 Y CB 1.487 40.030 38.460 0.139 0.000 1.210 126 Y HN 0.561 nan 8.280 nan 0.000 0.456 127 Q N 3.103 123.067 119.800 0.274 0.000 2.296 127 Q HA 0.501 4.834 4.340 -0.013 0.000 0.257 127 Q C -1.525 174.571 176.000 0.161 0.000 0.942 127 Q CA -0.375 55.536 55.803 0.180 0.000 0.939 127 Q CB 0.614 29.410 28.738 0.097 0.000 1.198 127 Q HN 0.653 nan 8.270 nan 0.000 0.429 128 L N 3.854 125.170 121.223 0.155 0.000 2.322 128 L HA 0.611 4.943 4.340 -0.013 0.000 0.279 128 L C 0.147 177.071 176.870 0.090 0.000 1.036 128 L CA -1.013 53.895 54.840 0.113 0.000 0.807 128 L CB 1.226 43.353 42.059 0.113 0.000 1.226 128 L HN 0.567 nan 8.230 nan 0.000 0.433 129 R N 1.429 121.968 120.500 0.064 0.000 2.720 129 R HA 0.344 4.676 4.340 -0.013 0.000 0.272 129 R C -0.659 175.665 176.300 0.040 0.000 0.991 129 R CA -0.721 55.410 56.100 0.053 0.000 1.010 129 R CB 1.739 32.064 30.300 0.043 0.000 1.141 129 R HN 0.661 nan 8.270 nan 0.000 0.494 130 D N -0.752 119.668 120.400 0.033 0.000 2.423 130 D HA 0.030 4.662 4.640 -0.013 0.000 0.255 130 D C 0.596 176.904 176.300 0.014 0.000 1.174 130 D CA -0.364 53.648 54.000 0.020 0.000 1.008 130 D CB 0.718 41.526 40.800 0.013 0.000 1.101 130 D HN 0.422 nan 8.370 nan 0.000 0.516 131 S N -1.362 114.343 115.700 0.007 0.000 2.470 131 S HA -0.015 4.447 4.470 -0.013 0.000 0.225 131 S C 1.159 175.762 174.600 0.004 0.000 1.006 131 S CA 0.451 58.654 58.200 0.004 0.000 0.934 131 S CB 0.273 63.474 63.200 0.000 0.000 0.778 131 S HN 0.534 nan 8.310 nan 0.000 0.517 132 K N 0.100 120.502 120.400 0.004 0.000 3.857 132 K HA 0.357 4.669 4.320 -0.013 0.000 0.259 132 K C -0.710 175.895 176.600 0.007 0.000 1.373 132 K CA 0.306 56.596 56.287 0.004 0.000 1.484 132 K CB 0.969 33.468 32.500 -0.001 0.000 2.418 132 K HN 0.131 nan 8.250 nan 0.000 0.500 133 S N 0.951 116.655 115.700 0.006 0.000 2.769 133 S HA 0.254 4.716 4.470 -0.013 0.000 0.150 133 S C -1.774 172.831 174.600 0.010 0.000 1.034 133 S CA -0.415 57.791 58.200 0.011 0.000 1.096 133 S CB 0.638 63.843 63.200 0.009 0.000 1.567 133 S HN 0.315 nan 8.310 nan 0.000 0.435 134 S N 1.216 116.923 115.700 0.013 0.000 2.568 134 S HA 0.577 5.039 4.470 -0.013 0.000 0.293 134 S C -0.716 173.905 174.600 0.033 0.000 1.089 134 S CA -0.494 57.714 58.200 0.013 0.000 0.945 134 S CB 1.454 64.650 63.200 -0.007 0.000 1.077 134 S HN 0.537 nan 8.310 nan 0.000 0.485 135 D N 2.380 122.807 120.400 0.044 0.000 2.722 135 D HA 0.232 4.864 4.640 -0.013 0.000 0.239 135 D C 0.036 176.399 176.300 0.104 0.000 1.249 135 D CA 0.063 54.104 54.000 0.067 0.000 0.830 135 D CB 0.294 41.131 40.800 0.061 0.000 1.025 135 D HN 0.456 nan 8.370 nan 0.000 0.486 136 K N -1.050 119.416 120.400 0.111 0.000 2.279 136 K HA 0.709 5.022 4.320 -0.013 0.000 0.238 136 K C -0.333 176.377 176.600 0.184 0.000 1.084 136 K CA -0.878 55.520 56.287 0.186 0.000 0.885 136 K CB 1.879 34.504 32.500 0.209 0.000 1.319 136 K HN -0.162 nan 8.250 nan 0.000 0.494 137 S N -0.449 115.420 115.700 0.281 0.000 2.550 137 S HA 0.489 4.951 4.470 -0.013 0.000 0.270 137 S C -1.750 173.060 174.600 0.351 0.000 1.145 137 S CA -0.686 57.660 58.200 0.244 0.000 0.852 137 S CB 1.676 64.991 63.200 0.191 0.000 1.119 137 S HN 0.324 nan 8.310 nan 0.000 0.465 138 V N 2.506 122.581 119.914 0.268 0.000 2.448 138 V HA 0.452 4.564 4.120 -0.013 0.000 0.295 138 V C -0.472 175.807 176.094 0.308 0.000 1.025 138 V CA -0.616 61.881 62.300 0.329 0.000 0.859 138 V CB 1.166 33.125 31.823 0.225 0.000 0.988 138 V HN 1.038 nan 8.190 nan 0.000 0.431 139 c N 6.261 125.095 118.600 0.389 0.000 2.285 139 c HA 0.603 5.165 4.570 -0.013 0.000 0.335 139 c C 0.080 174.456 174.090 0.478 0.000 1.267 139 c CA -0.692 55.871 56.329 0.391 0.000 1.762 139 c CB 0.354 43.124 42.510 0.433 0.000 2.365 139 c HN 0.739 nan 8.230 nan 0.000 0.527 140 L N 4.434 125.895 121.223 0.397 0.000 2.295 140 L HA 0.628 4.960 4.340 -0.013 0.000 0.285 140 L C -0.738 176.320 176.870 0.313 0.000 1.035 140 L CA -0.074 54.997 54.840 0.385 0.000 0.806 140 L CB 0.496 42.763 42.059 0.346 0.000 1.214 140 L HN 0.602 nan 8.230 nan 0.000 0.426 141 F N 4.952 124.924 119.950 0.036 0.000 2.361 141 F HA 0.634 5.153 4.527 -0.013 0.000 0.364 141 F C -0.127 175.746 175.800 0.122 0.000 1.120 141 F CA -0.237 57.616 58.000 -0.245 0.000 1.102 141 F CB 0.846 39.359 39.000 -0.813 0.000 1.183 141 F HN 0.622 nan 8.300 nan 0.000 0.476 142 T N 3.587 118.154 114.554 0.022 0.000 2.887 142 T HA 0.383 4.725 4.350 -0.013 0.000 0.292 142 T C -0.727 173.927 174.700 -0.077 0.000 1.087 142 T CA -0.263 61.838 62.100 0.001 0.000 1.009 142 T CB 1.097 70.042 68.868 0.128 0.000 1.203 142 T HN 0.540 nan 8.240 nan 0.000 0.518 143 D N -0.029 120.244 120.400 -0.211 0.000 3.041 143 D HA -0.132 4.500 4.640 -0.013 0.000 0.220 143 D C -0.261 175.914 176.300 -0.209 0.000 1.157 143 D CA 1.306 55.205 54.000 -0.168 0.000 0.876 143 D CB -1.831 38.992 40.800 0.038 0.000 1.107 143 D HN 0.448 nan 8.370 nan 0.000 0.422 144 F N -0.634 119.130 119.950 -0.310 0.000 2.408 144 F HA 0.615 5.134 4.527 -0.014 0.000 0.325 144 F C 0.932 176.618 175.800 -0.190 0.000 1.082 144 F CA -1.480 56.348 58.000 -0.286 0.000 1.032 144 F CB 0.531 39.221 39.000 -0.518 0.000 1.259 144 F HN -0.326 nan 8.300 nan 0.000 0.503 145 D N 0.692 121.157 120.400 0.108 0.000 2.601 145 D HA -0.047 4.585 4.640 -0.013 0.000 0.229 145 D C 1.018 177.359 176.300 0.069 0.000 1.140 145 D CA 0.488 54.526 54.000 0.063 0.000 0.862 145 D CB 1.161 42.021 40.800 0.100 0.000 1.192 145 D HN 0.641 nan 8.370 nan 0.000 0.480 146 S N 1.409 117.104 115.700 -0.009 0.000 2.453 146 S HA -0.113 4.349 4.470 -0.013 0.000 0.231 146 S C 1.590 176.225 174.600 0.058 0.000 1.005 146 S CA 0.601 58.800 58.200 -0.003 0.000 0.949 146 S CB 0.017 63.193 63.200 -0.040 0.000 0.774 146 S HN 0.498 nan 8.310 nan 0.000 0.510 147 Q N 0.459 120.298 119.800 0.066 0.000 2.369 147 Q HA 0.033 4.365 4.340 -0.013 0.000 0.206 147 Q C 0.161 176.223 176.000 0.104 0.000 0.963 147 Q CA 0.569 56.416 55.803 0.073 0.000 0.894 147 Q CB -0.102 28.670 28.738 0.057 0.000 0.965 147 Q HN 0.269 nan 8.270 nan 0.000 0.475 148 T N 1.962 116.613 114.554 0.162 0.000 2.832 148 T HA 0.168 4.511 4.350 -0.013 0.000 0.296 148 T C -0.078 174.722 174.700 0.166 0.000 0.968 148 T CA -0.395 61.806 62.100 0.168 0.000 1.107 148 T CB 0.551 69.547 68.868 0.213 0.000 0.916 148 T HN 0.079 nan 8.240 nan 0.000 0.517 149 N N 1.360 120.125 118.700 0.108 0.000 2.489 149 N HA 0.608 5.340 4.740 -0.013 0.000 0.284 149 N C -0.757 174.811 175.510 0.096 0.000 1.158 149 N CA -0.720 52.394 53.050 0.107 0.000 0.965 149 N CB 1.351 39.886 38.487 0.081 0.000 1.195 149 N HN 0.417 nan 8.380 nan 0.000 0.506 150 V N -1.671 118.318 119.914 0.124 0.000 2.531 150 V HA 0.675 4.787 4.120 -0.013 0.000 0.301 150 V C 0.120 176.282 176.094 0.112 0.000 1.034 150 V CA -0.738 61.648 62.300 0.143 0.000 0.865 150 V CB 1.330 33.294 31.823 0.235 0.000 0.995 150 V HN 0.464 nan 8.190 nan 0.000 0.424 151 S N 3.162 118.910 115.700 0.080 0.000 2.745 151 S HA 0.701 5.163 4.470 -0.013 0.000 0.292 151 S C -0.580 174.030 174.600 0.016 0.000 1.133 151 S CA -0.766 57.460 58.200 0.043 0.000 0.998 151 S CB 1.382 64.596 63.200 0.022 0.000 1.087 151 S HN 0.971 nan 8.310 nan 0.000 0.551 152 Q N 0.627 120.421 119.800 -0.011 0.000 2.878 152 Q HA 0.524 4.856 4.340 -0.013 0.000 0.232 152 Q C -0.557 175.403 176.000 -0.067 0.000 0.893 152 Q CA -0.404 55.367 55.803 -0.052 0.000 0.742 152 Q CB 1.221 29.937 28.738 -0.037 0.000 1.354 152 Q HN 0.407 nan 8.270 nan 0.000 0.466 153 S N 1.819 117.466 115.700 -0.088 0.000 3.375 153 S HA 0.421 4.883 4.470 -0.013 0.000 0.178 153 S C -0.205 174.320 174.600 -0.124 0.000 0.868 153 S CA 0.592 58.740 58.200 -0.086 0.000 1.129 153 S CB 0.451 63.614 63.200 -0.062 0.000 1.035 153 S HN 0.649 nan 8.310 nan 0.000 0.840 154 K N 0.256 120.587 120.400 -0.116 0.000 1.898 154 K HA -0.146 4.166 4.320 -0.013 0.000 0.256 154 K C -0.930 175.588 176.600 -0.135 0.000 1.652 154 K CA 1.507 57.714 56.287 -0.134 0.000 0.589 154 K CB -1.467 30.925 32.500 -0.180 0.000 0.785 154 K HN 0.531 nan 8.250 nan 0.000 0.824 155 D N 0.096 120.396 120.400 -0.167 0.000 2.348 155 D HA 0.140 4.772 4.640 -0.013 0.000 0.249 155 D C 0.499 176.659 176.300 -0.232 0.000 1.110 155 D CA 0.480 54.378 54.000 -0.170 0.000 0.967 155 D CB 1.229 41.928 40.800 -0.168 0.000 1.139 155 D HN 0.488 nan 8.370 nan 0.000 0.466 156 S N -0.254 115.324 115.700 -0.203 0.000 2.685 156 S HA 0.057 4.519 4.470 -0.013 0.000 0.240 156 S C 0.268 174.650 174.600 -0.363 0.000 0.967 156 S CA -0.333 57.730 58.200 -0.228 0.000 1.009 156 S CB 0.093 63.233 63.200 -0.099 0.000 0.776 156 S HN 0.247 nan 8.310 nan 0.000 0.467 157 D N 1.056 121.174 120.400 -0.471 0.000 2.379 157 D HA 0.181 4.814 4.640 -0.013 0.000 0.208 157 D C -0.192 175.473 176.300 -1.060 0.000 1.065 157 D CA 0.213 53.839 54.000 -0.623 0.000 0.848 157 D CB 0.759 41.346 40.800 -0.356 0.000 0.949 157 D HN 0.305 nan 8.370 nan 0.000 0.509 158 V N 1.946 121.273 119.914 -0.979 0.000 2.357 158 V HA 0.261 4.373 4.120 -0.013 0.000 0.284 158 V C -0.884 174.632 176.094 -0.964 0.000 1.018 158 V CA -0.792 60.919 62.300 -0.980 0.000 0.841 158 V CB 0.487 31.920 31.823 -0.650 0.000 0.991 158 V HN -0.019 nan 8.190 nan 0.000 0.437 159 Y N 5.072 124.915 120.300 -0.762 0.000 2.331 159 Y HA 0.677 5.218 4.550 -0.014 0.000 0.338 159 Y C 0.201 175.641 175.900 -0.766 0.000 0.976 159 Y CA -0.867 56.751 58.100 -0.804 0.000 1.137 159 Y CB 1.117 38.903 38.460 -1.124 0.000 1.172 159 Y HN 0.431 nan 8.280 nan 0.000 0.478 160 I N 3.278 123.673 120.570 -0.292 0.000 2.441 160 I HA 0.362 4.524 4.170 -0.013 0.000 0.295 160 I C 0.461 176.588 176.117 0.016 0.000 0.994 160 I CA -0.906 60.308 61.300 -0.143 0.000 1.144 160 I CB 2.012 39.925 38.000 -0.145 0.000 1.314 160 I HN 0.655 nan 8.210 nan 0.000 0.445 161 T N 0.569 115.225 114.554 0.170 0.000 2.770 161 T HA 0.220 4.562 4.350 -0.013 0.000 0.281 161 T C -0.158 174.665 174.700 0.204 0.000 0.981 161 T CA -0.504 61.725 62.100 0.215 0.000 0.955 161 T CB 1.700 70.747 68.868 0.299 0.000 1.060 161 T HN 0.495 nan 8.240 nan 0.000 0.531 162 D N -0.396 120.113 120.400 0.182 0.000 2.388 162 D HA 0.218 4.850 4.640 -0.013 0.000 0.254 162 D C -0.222 176.202 176.300 0.206 0.000 1.111 162 D CA -0.688 53.418 54.000 0.177 0.000 0.993 162 D CB 1.078 41.959 40.800 0.135 0.000 1.118 162 D HN 0.676 nan 8.370 nan 0.000 0.502 163 K N 0.734 121.262 120.400 0.212 0.000 2.402 163 K HA 0.175 4.487 4.320 -0.013 0.000 0.285 163 K C -0.845 175.842 176.600 0.145 0.000 1.054 163 K CA 0.225 56.652 56.287 0.233 0.000 1.001 163 K CB -0.056 32.597 32.500 0.255 0.000 0.946 163 K HN 0.306 nan 8.250 nan 0.000 0.473 164 T N 1.591 116.215 114.554 0.117 0.000 2.930 164 T HA 0.431 4.773 4.350 -0.013 0.000 0.290 164 T C -0.819 173.880 174.700 -0.002 0.000 1.052 164 T CA -0.902 61.235 62.100 0.061 0.000 1.017 164 T CB 1.822 70.733 68.868 0.072 0.000 1.137 164 T HN 0.244 nan 8.240 nan 0.000 0.511 165 V N 2.539 122.440 119.914 -0.021 0.000 2.448 165 V HA 0.550 4.662 4.120 -0.013 0.000 0.295 165 V C -0.417 175.648 176.094 -0.049 0.000 1.025 165 V CA -0.976 61.285 62.300 -0.066 0.000 0.859 165 V CB 0.880 32.660 31.823 -0.070 0.000 0.988 165 V HN 0.803 nan 8.190 nan 0.000 0.431 166 L N 1.435 122.623 121.223 -0.059 0.000 2.334 166 L HA 0.898 5.230 4.340 -0.013 0.000 0.275 166 L C -0.463 176.383 176.870 -0.041 0.000 1.036 166 L CA -0.249 54.573 54.840 -0.030 0.000 0.807 166 L CB 1.279 43.339 42.059 0.002 0.000 1.231 166 L HN 0.494 nan 8.230 nan 0.000 0.438 167 D N 2.667 123.057 120.400 -0.018 0.000 2.446 167 D HA 0.392 5.024 4.640 -0.013 0.000 0.251 167 D C -0.830 175.483 176.300 0.022 0.000 1.137 167 D CA -0.211 53.782 54.000 -0.012 0.000 0.890 167 D CB 0.772 41.559 40.800 -0.022 0.000 1.071 167 D HN 0.618 nan 8.370 nan 0.000 0.528 168 M N 3.263 122.903 119.600 0.065 0.000 2.220 168 M HA 0.216 4.688 4.480 -0.013 0.000 0.343 168 M C 0.599 176.938 176.300 0.064 0.000 1.470 168 M CA 0.039 55.386 55.300 0.079 0.000 1.161 168 M CB 0.773 33.454 32.600 0.135 0.000 1.737 168 M HN 0.102 nan 8.290 nan 0.000 0.464 169 R N 1.911 122.431 120.500 0.034 0.000 4.518 169 R HA 0.208 4.540 4.340 -0.013 0.000 0.243 169 R C 0.041 176.353 176.300 0.020 0.000 1.720 169 R CA -0.201 55.914 56.100 0.024 0.000 1.526 169 R CB -0.326 29.981 30.300 0.011 0.000 1.425 169 R HN 0.652 nan 8.270 nan 0.000 0.787 170 S N 0.012 115.728 115.700 0.027 0.000 3.325 170 S HA 0.089 4.551 4.470 -0.013 0.000 0.254 170 S C 1.337 175.945 174.600 0.013 0.000 1.084 170 S CA -0.252 57.954 58.200 0.010 0.000 0.786 170 S CB 0.250 63.447 63.200 -0.004 0.000 0.849 170 S HN 0.326 nan 8.310 nan 0.000 0.483 171 M N 1.585 121.206 119.600 0.034 0.000 2.428 171 M HA 0.164 4.636 4.480 -0.013 0.000 0.239 171 M C -0.615 175.741 176.300 0.092 0.000 1.121 171 M CA 0.451 55.778 55.300 0.046 0.000 1.019 171 M CB 0.220 32.827 32.600 0.011 0.000 1.485 171 M HN 0.179 nan 8.290 nan 0.000 0.484 172 D N 1.200 121.651 120.400 0.084 0.000 2.697 172 D HA -0.256 4.376 4.640 -0.013 0.000 0.238 172 D C -1.314 175.056 176.300 0.117 0.000 1.152 172 D CA 0.539 54.582 54.000 0.071 0.000 0.666 172 D CB -1.336 39.485 40.800 0.036 0.000 1.037 172 D HN 0.355 nan 8.370 nan 0.000 0.423 173 F N 1.464 121.394 119.950 -0.033 0.000 2.402 173 F HA 0.439 4.960 4.527 -0.010 0.000 0.355 173 F C 0.133 175.906 175.800 -0.046 0.000 1.123 173 F CA -0.674 57.302 58.000 -0.040 0.000 1.021 173 F CB 0.742 39.719 39.000 -0.039 0.000 1.160 173 F HN -0.168 nan 8.300 nan 0.000 0.451 174 K N 3.961 124.057 120.400 -0.506 0.000 2.156 174 K HA 0.676 4.988 4.320 -0.013 0.000 0.254 174 K C -0.838 175.344 176.600 -0.697 0.000 0.950 174 K CA -0.883 55.152 56.287 -0.420 0.000 0.849 174 K CB 1.958 34.301 32.500 -0.261 0.000 1.100 174 K HN 0.609 nan 8.250 nan 0.000 0.434 175 S N 1.467 116.909 115.700 -0.430 0.000 2.541 175 S HA 0.385 4.848 4.470 -0.013 0.000 0.271 175 S C -1.033 173.360 174.600 -0.344 0.000 1.133 175 S CA -1.032 56.917 58.200 -0.417 0.000 0.876 175 S CB 1.305 64.358 63.200 -0.246 0.000 1.105 175 S HN 0.528 nan 8.310 nan 0.000 0.470 176 N N 1.646 120.031 118.700 -0.524 0.000 2.508 176 N HA 0.688 5.421 4.740 -0.013 0.000 0.285 176 N C -0.773 174.373 175.510 -0.607 0.000 1.144 176 N CA -0.294 52.367 53.050 -0.647 0.000 0.978 176 N CB 1.652 39.474 38.487 -1.108 0.000 1.180 176 N HN 0.933 nan 8.380 nan 0.000 0.484 177 S N -1.264 114.306 115.700 -0.218 0.000 2.542 177 S HA 0.792 5.254 4.470 -0.013 0.000 0.276 177 S C -1.218 173.559 174.600 0.295 0.000 1.148 177 S CA -1.032 57.230 58.200 0.103 0.000 0.886 177 S CB 1.496 64.749 63.200 0.090 0.000 1.109 177 S HN 0.709 nan 8.310 nan 0.000 0.458 178 A N 1.415 124.487 122.820 0.421 0.000 2.430 178 A HA 0.961 5.273 4.320 -0.013 0.000 0.300 178 A C -1.141 176.742 177.584 0.499 0.000 1.124 178 A CA -1.003 51.299 52.037 0.441 0.000 0.766 178 A CB 1.772 21.082 19.000 0.516 0.000 1.328 178 A HN 1.285 nan 8.150 nan 0.000 0.424 179 V N 0.280 120.495 119.914 0.501 0.000 2.638 179 V HA 0.718 4.830 4.120 -0.013 0.000 0.306 179 V C 0.059 176.470 176.094 0.528 0.000 1.052 179 V CA -0.127 62.494 62.300 0.534 0.000 0.885 179 V CB 1.543 33.632 31.823 0.443 0.000 0.999 179 V HN 1.432 nan 8.190 nan 0.000 0.424 180 A N 4.619 127.737 122.820 0.497 0.000 2.355 180 A HA 1.024 5.336 4.320 -0.013 0.000 0.324 180 A C -1.317 176.570 177.584 0.504 0.000 1.117 180 A CA -0.587 51.593 52.037 0.238 0.000 0.785 180 A CB 1.369 20.241 19.000 -0.213 0.000 1.254 180 A HN 1.343 nan 8.150 nan 0.000 0.453 181 W N 0.783 122.179 121.300 0.160 0.000 3.167 181 W HA 0.755 5.406 4.660 -0.014 0.000 0.324 181 W C -0.746 175.676 176.519 -0.162 0.000 1.230 181 W CA -0.519 56.939 57.345 0.190 0.000 1.184 181 W CB 1.038 30.623 29.460 0.208 0.000 1.414 181 W HN 0.749 nan 8.180 nan 0.000 0.551 182 S N 1.304 116.834 115.700 -0.283 0.000 2.600 182 S HA 0.438 4.900 4.470 -0.013 0.000 0.300 182 S C 0.305 174.955 174.600 0.083 0.000 1.087 182 S CA -0.582 57.336 58.200 -0.469 0.000 0.965 182 S CB 0.810 63.360 63.200 -1.084 0.000 1.089 182 S HN 0.643 nan 8.310 nan 0.000 0.496 183 N N 3.007 121.772 118.700 0.108 0.000 2.060 183 N HA 0.054 4.787 4.740 -0.013 0.000 0.216 183 N C -0.094 175.481 175.510 0.109 0.000 1.047 183 N CA 0.107 53.269 53.050 0.186 0.000 1.062 183 N CB -0.935 37.676 38.487 0.206 0.000 1.341 183 N HN 0.567 nan 8.380 nan 0.000 0.550 184 K N 1.104 121.546 120.400 0.070 0.000 2.378 184 K HA 0.124 4.436 4.320 -0.013 0.000 0.288 184 K C -0.268 176.345 176.600 0.021 0.000 1.057 184 K CA -0.042 56.275 56.287 0.051 0.000 0.971 184 K CB 0.138 32.660 32.500 0.037 0.000 0.975 184 K HN 0.691 nan 8.250 nan 0.000 0.475 185 S N 2.046 117.781 115.700 0.057 0.000 3.576 185 S HA 0.356 4.818 4.470 -0.013 0.000 0.321 185 S C -0.825 173.837 174.600 0.103 0.000 1.174 185 S CA -0.187 58.050 58.200 0.061 0.000 1.102 185 S CB 0.831 64.079 63.200 0.081 0.000 1.467 185 S HN 0.625 nan 8.310 nan 0.000 0.701 186 D N -0.557 119.940 120.400 0.161 0.000 2.601 186 D HA 0.174 4.806 4.640 -0.013 0.000 0.350 186 D C -0.001 176.395 176.300 0.160 0.000 1.386 186 D CA -0.475 53.601 54.000 0.126 0.000 0.929 186 D CB -0.859 39.981 40.800 0.067 0.000 1.456 186 D HN 0.544 nan 8.370 nan 0.000 0.430 187 F N 1.724 121.665 119.950 -0.014 0.000 2.450 187 F HA 0.716 5.235 4.527 -0.014 0.000 0.339 187 F C 0.035 175.832 175.800 -0.005 0.000 1.146 187 F CA -0.944 57.041 58.000 -0.026 0.000 1.267 187 F CB 0.840 39.809 39.000 -0.052 0.000 1.178 187 F HN 0.008 nan 8.300 nan 0.000 0.585 188 A N 2.631 125.253 122.820 -0.330 0.000 2.350 188 A HA 0.494 4.806 4.320 -0.013 0.000 0.318 188 A C 0.266 177.616 177.584 -0.390 0.000 1.132 188 A CA -0.663 51.148 52.037 -0.376 0.000 0.811 188 A CB 0.885 19.783 19.000 -0.169 0.000 1.313 188 A HN 1.101 nan 8.150 nan 0.000 0.454 189 c N -0.027 118.431 118.600 -0.237 0.000 2.475 189 c HA 0.208 4.770 4.570 -0.013 0.000 0.279 189 c C 2.382 176.525 174.090 0.089 0.000 1.322 189 c CA 1.043 57.350 56.329 -0.036 0.000 1.734 189 c CB -1.084 41.465 42.510 0.064 0.000 2.005 189 c HN 0.873 nan 8.230 nan 0.000 0.495 190 A N 0.127 122.927 122.820 -0.032 0.000 2.324 190 A HA 0.117 4.430 4.320 -0.013 0.000 0.240 190 A C 1.276 178.734 177.584 -0.210 0.000 1.347 190 A CA 0.567 52.463 52.037 -0.235 0.000 1.036 190 A CB -0.713 17.962 19.000 -0.542 0.000 0.917 190 A HN 0.783 nan 8.150 nan 0.000 0.519 191 N N -2.123 116.541 118.700 -0.060 0.000 1.895 191 N HA 0.038 4.770 4.740 -0.013 0.000 0.243 191 N C 1.441 176.952 175.510 0.001 0.000 1.350 191 N CA 0.854 53.874 53.050 -0.049 0.000 0.789 191 N CB 0.129 38.585 38.487 -0.051 0.000 1.195 191 N HN 0.327 nan 8.380 nan 0.000 0.489 192 A N 0.240 123.084 122.820 0.040 0.000 1.968 192 A HA 0.141 4.453 4.320 -0.013 0.000 0.217 192 A C 0.680 178.118 177.584 -0.244 0.000 1.169 192 A CA 0.887 52.908 52.037 -0.027 0.000 0.638 192 A CB -0.445 18.589 19.000 0.055 0.000 0.812 192 A HN 0.228 nan 8.150 nan 0.000 0.446 193 F N 0.402 120.319 119.950 -0.055 0.000 2.916 193 F HA 0.246 4.764 4.527 -0.014 0.000 0.294 193 F C 1.459 177.182 175.800 -0.128 0.000 1.189 193 F CA -0.374 57.542 58.000 -0.140 0.000 1.369 193 F CB -0.199 38.611 39.000 -0.318 0.000 0.961 193 F HN 0.256 nan 8.300 nan 0.000 0.508 194 N N 0.625 119.333 118.700 0.013 0.000 2.416 194 N HA -0.120 4.612 4.740 -0.013 0.000 0.177 194 N C 1.543 177.040 175.510 -0.020 0.000 1.036 194 N CA 0.684 53.727 53.050 -0.011 0.000 0.901 194 N CB -0.040 38.427 38.487 -0.033 0.000 0.976 194 N HN 0.578 nan 8.380 nan 0.000 0.444 195 N N -0.215 118.464 118.700 -0.035 0.000 2.512 195 N HA -0.033 4.699 4.740 -0.013 0.000 0.183 195 N C -0.116 175.389 175.510 -0.009 0.000 1.073 195 N CA 0.230 53.261 53.050 -0.032 0.000 0.911 195 N CB 0.180 38.633 38.487 -0.057 0.000 0.964 195 N HN -0.124 nan 8.380 nan 0.000 0.447 196 S N 1.186 116.891 115.700 0.008 0.000 2.593 196 S HA 0.384 4.846 4.470 -0.013 0.000 0.297 196 S C 0.462 175.059 174.600 -0.005 0.000 1.112 196 S CA -0.957 57.252 58.200 0.015 0.000 1.043 196 S CB 1.578 64.800 63.200 0.038 0.000 1.054 196 S HN 0.192 nan 8.310 nan 0.000 0.516 197 I N 1.992 122.564 120.570 0.004 0.000 2.352 197 I HA 0.222 4.385 4.170 -0.013 0.000 0.303 197 I C -0.015 176.101 176.117 -0.002 0.000 1.194 197 I CA 0.012 61.316 61.300 0.007 0.000 1.518 197 I CB -1.481 36.532 38.000 0.022 0.000 1.489 197 I HN 0.507 nan 8.210 nan 0.000 0.702 198 I N 4.678 125.229 120.570 -0.032 0.000 2.529 198 I HA 0.393 4.555 4.170 -0.013 0.000 0.284 198 I C -1.857 174.279 176.117 0.031 0.000 1.082 198 I CA -1.860 59.415 61.300 -0.041 0.000 1.406 198 I CB -0.061 37.862 38.000 -0.127 0.000 1.405 198 I HN 0.240 nan 8.210 nan 0.000 0.548 199 P HA 0.001 nan 4.420 nan 0.000 0.266 199 P C 0.343 177.684 177.300 0.069 0.000 1.193 199 P CA -0.006 63.135 63.100 0.068 0.000 0.770 199 P CB 0.753 32.504 31.700 0.084 0.000 0.836 200 E N 0.884 121.124 120.200 0.065 0.000 2.204 200 E HA -0.152 4.190 4.350 -0.013 0.000 0.194 200 E C 0.511 177.164 176.600 0.087 0.000 0.989 200 E CA 1.057 57.501 56.400 0.074 0.000 0.824 200 E CB 0.093 29.827 29.700 0.057 0.000 0.756 200 E HN 0.581 nan 8.360 nan 0.000 0.477 201 D N 0.305 120.750 120.400 0.075 0.000 2.561 201 D HA -0.004 4.628 4.640 -0.013 0.000 0.232 201 D C -0.283 176.059 176.300 0.070 0.000 1.198 201 D CA -0.061 53.986 54.000 0.079 0.000 0.826 201 D CB -0.144 40.696 40.800 0.067 0.000 0.992 201 D HN -0.245 nan 8.370 nan 0.000 0.490 202 T N 1.328 115.903 114.554 0.035 0.000 2.814 202 T HA 0.091 4.433 4.350 -0.013 0.000 0.297 202 T C -0.157 174.413 174.700 -0.216 0.000 0.956 202 T CA -0.448 61.589 62.100 -0.104 0.000 1.123 202 T CB 0.354 69.084 68.868 -0.230 0.000 0.902 202 T HN 0.149 nan 8.240 nan 0.000 0.528 203 F N 4.673 124.440 119.950 -0.304 0.000 2.494 203 F HA 0.365 4.884 4.527 -0.014 0.000 0.369 203 F C -0.714 174.833 175.800 -0.421 0.000 1.098 203 F CA -0.709 57.151 58.000 -0.234 0.000 1.154 203 F CB -0.155 38.778 39.000 -0.111 0.000 1.103 203 F HN 0.459 nan 8.300 nan 0.000 0.549 204 F N 7.412 127.012 119.950 -0.584 0.000 2.361 204 F HA 0.398 4.917 4.527 -0.013 0.000 0.364 204 F C -1.889 173.403 175.800 -0.846 0.000 1.117 204 F CA -2.189 55.483 58.000 -0.547 0.000 1.071 204 F CB 0.450 39.282 39.000 -0.280 0.000 1.188 204 F HN 0.385 nan 8.300 nan 0.000 0.464 205 P HA 0.285 nan 4.420 nan 0.000 0.274 205 P C -0.672 176.574 177.300 -0.088 0.000 1.237 205 P CA -0.491 62.413 63.100 -0.327 0.000 0.793 205 P CB 0.938 32.696 31.700 0.096 0.000 0.977 206 S N 0.000 115.693 115.700 -0.012 0.000 2.498 206 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 206 S CA 0.000 58.203 58.200 0.005 0.000 1.107 206 S CB 0.000 63.209 63.200 0.015 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517