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 3i56_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.327 177.584 -0.428 0.000 1.274 1 A CA 0.000 51.710 52.037 -0.546 0.000 0.836 1 A CB 0.000 18.517 19.000 -0.804 0.000 0.831 2 T N 0.222 114.440 114.554 -0.560 0.000 2.701 2 T HA 0.396 4.746 4.350 0.000 0.000 0.263 2 T C 1.174 175.825 174.700 -0.081 0.000 1.040 2 T CA 1.898 63.867 62.100 -0.219 0.000 1.147 2 T CB -0.315 68.497 68.868 -0.093 0.000 0.865 2 T HN 1.372 nan 8.240 nan 0.000 0.426 3 G N 0.166 108.957 108.800 -0.014 0.000 2.772 3 G HA2 0.470 4.431 3.960 0.000 0.000 0.284 3 G HA3 0.470 4.431 3.960 0.000 0.000 0.284 3 G C -2.204 172.731 174.900 0.058 0.000 1.217 3 G CA -0.644 44.469 45.100 0.022 0.000 0.831 3 G HN -0.004 nan 8.290 nan 0.000 0.523 4 P HA 0.172 nan 4.420 nan 0.000 0.221 4 P C 1.665 179.006 177.300 0.068 0.000 1.155 4 P CA 0.480 63.612 63.100 0.052 0.000 0.812 4 P CB 0.285 32.004 31.700 0.031 0.000 0.801 5 R N -1.917 118.628 120.500 0.075 0.000 2.236 5 R HA 0.009 4.349 4.340 0.000 0.000 0.208 5 R C 0.527 176.873 176.300 0.076 0.000 1.036 5 R CA -0.007 56.130 56.100 0.060 0.000 1.001 5 R CB -0.531 29.796 30.300 0.045 0.000 0.896 5 R HN 0.263 nan 8.270 nan 0.000 0.464 6 Y N 2.475 122.773 120.300 -0.002 0.000 2.712 6 Y HA -0.092 4.458 4.550 0.000 0.000 0.333 6 Y C 0.215 176.113 175.900 -0.003 0.000 1.225 6 Y CA 0.103 58.202 58.100 -0.002 0.000 1.499 6 Y CB 0.409 38.869 38.460 -0.001 0.000 1.288 6 Y HN -0.270 nan 8.280 nan 0.000 0.575 7 K N 5.117 125.272 120.400 -0.407 0.000 2.367 7 K HA 0.449 4.770 4.320 0.000 0.000 0.263 7 K C -1.962 174.474 176.600 -0.274 0.000 1.000 7 K CA -0.524 55.620 56.287 -0.238 0.000 0.891 7 K CB 0.678 33.058 32.500 -0.201 0.000 1.117 7 K HN 0.440 nan 8.250 nan 0.000 0.443 8 V N 7.336 127.247 119.914 -0.006 0.000 2.461 8 V HA 0.308 4.428 4.120 0.000 0.000 0.275 8 V C -1.830 174.270 176.094 0.010 0.000 1.047 8 V CA -1.626 60.725 62.300 0.086 0.000 0.955 8 V CB 0.808 32.723 31.823 0.152 0.000 0.988 8 V HN 0.831 nan 8.190 nan 0.000 0.471 9 P HA 0.144 nan 4.420 nan 0.000 0.271 9 P C 0.130 177.429 177.300 -0.003 0.000 1.233 9 P CA -0.258 62.838 63.100 -0.008 0.000 0.789 9 P CB 0.382 32.094 31.700 0.019 0.000 0.951 10 M N 1.139 120.716 119.600 -0.039 0.000 2.252 10 M HA 0.005 4.485 4.480 0.000 0.000 0.333 10 M C 2.003 178.334 176.300 0.052 0.000 1.111 10 M CA 0.463 55.734 55.300 -0.048 0.000 1.140 10 M CB 0.198 32.664 32.600 -0.224 0.000 1.538 10 M HN 0.388 nan 8.290 nan 0.000 0.448 11 R N 1.730 122.266 120.500 0.061 0.000 2.112 11 R HA -0.184 4.156 4.340 0.000 0.000 0.242 11 R C 1.476 177.843 176.300 0.111 0.000 1.137 11 R CA 2.010 58.157 56.100 0.079 0.000 0.944 11 R CB -0.035 30.303 30.300 0.064 0.000 0.857 11 R HN 0.603 nan 8.270 nan 0.000 0.435 12 R N -0.367 120.241 120.500 0.179 0.000 2.328 12 R HA -0.056 4.284 4.340 0.000 0.000 0.200 12 R C 1.781 178.183 176.300 0.171 0.000 0.983 12 R CA 0.426 56.619 56.100 0.154 0.000 1.062 12 R CB 0.047 30.412 30.300 0.108 0.000 0.956 12 R HN 0.066 nan 8.270 nan 0.000 0.479 13 R N 0.864 121.491 120.500 0.211 0.000 2.221 13 R HA 0.113 4.453 4.340 0.000 0.000 0.195 13 R C 1.721 178.081 176.300 0.100 0.000 0.956 13 R CA 0.747 56.951 56.100 0.174 0.000 1.064 13 R CB 0.187 30.608 30.300 0.202 0.000 1.049 13 R HN -0.015 nan 8.270 nan 0.000 0.534 14 R N 0.359 120.911 120.500 0.086 0.000 2.075 14 R HA -0.018 4.322 4.340 0.000 0.000 0.232 14 R C 1.749 178.082 176.300 0.055 0.000 1.126 14 R CA 1.759 57.899 56.100 0.065 0.000 0.963 14 R CB -0.215 30.122 30.300 0.062 0.000 0.858 14 R HN 0.313 nan 8.270 nan 0.000 0.435 15 E N 0.444 120.677 120.200 0.055 0.000 2.338 15 E HA -0.007 4.343 4.350 0.000 0.000 0.197 15 E C 0.334 176.953 176.600 0.033 0.000 1.007 15 E CA 0.450 56.874 56.400 0.040 0.000 0.849 15 E CB 0.133 29.856 29.700 0.037 0.000 0.774 15 E HN 0.385 nan 8.360 nan 0.000 0.506 16 A N 1.070 123.914 122.820 0.040 0.000 2.739 16 A HA -0.286 4.034 4.320 0.000 0.000 0.296 16 A C 1.011 178.601 177.584 0.009 0.000 1.488 16 A CA 1.145 53.200 52.037 0.029 0.000 0.746 16 A CB -1.772 17.242 19.000 0.025 0.000 1.047 16 A HN 0.342 nan 8.150 nan 0.000 0.477 17 R N -1.215 119.284 120.500 -0.001 0.000 2.342 17 R HA 0.131 4.471 4.340 0.000 0.000 0.204 17 R C -0.095 176.159 176.300 -0.077 0.000 0.882 17 R CA 1.049 57.132 56.100 -0.029 0.000 1.041 17 R CB 0.614 30.901 30.300 -0.022 0.000 1.188 17 R HN 0.518 nan 8.270 nan 0.000 0.598 18 T N 0.591 115.076 114.554 -0.116 0.000 2.848 18 T HA 0.128 4.478 4.350 0.000 0.000 0.285 18 T C -1.185 173.389 174.700 -0.211 0.000 0.995 18 T CA -0.642 61.298 62.100 -0.267 0.000 0.970 18 T CB 2.438 70.940 68.868 -0.610 0.000 0.976 18 T HN -0.087 nan 8.240 nan 0.000 0.441 19 D N 2.083 122.387 120.400 -0.160 0.000 2.479 19 D HA 0.144 4.784 4.640 0.000 0.000 0.218 19 D C 0.238 176.515 176.300 -0.039 0.000 1.131 19 D CA -0.330 53.652 54.000 -0.030 0.000 0.916 19 D CB 0.350 41.148 40.800 -0.004 0.000 1.022 19 D HN 0.565 nan 8.370 nan 0.000 0.515 20 Y N 1.441 121.759 120.300 0.031 0.000 2.403 20 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 20 Y C 2.381 178.248 175.900 -0.055 0.000 1.143 20 Y CA 0.930 59.020 58.100 -0.018 0.000 1.257 20 Y CB 0.129 38.561 38.460 -0.047 0.000 0.984 20 Y HN 0.593 nan 8.280 nan 0.000 0.550 21 H N -0.725 118.427 119.070 0.137 0.000 2.403 21 H HA -0.129 4.427 4.556 0.000 0.000 0.298 21 H C 2.011 177.369 175.328 0.048 0.000 1.059 21 H CA 1.478 57.574 56.048 0.080 0.000 1.363 21 H CB 0.103 29.898 29.762 0.056 0.000 1.410 21 H HN 0.433 nan 8.280 nan 0.000 0.528 22 Q N 0.865 120.748 119.800 0.139 0.000 2.245 22 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 22 Q C 2.371 178.390 176.000 0.033 0.000 0.955 22 Q CA 0.444 56.288 55.803 0.070 0.000 0.870 22 Q CB 0.282 29.044 28.738 0.039 0.000 0.945 22 Q HN 0.264 nan 8.270 nan 0.000 0.461 23 R N 0.100 120.607 120.500 0.011 0.000 2.075 23 R HA -0.157 4.183 4.340 0.000 0.000 0.232 23 R C 2.288 178.598 176.300 0.017 0.000 1.126 23 R CA 1.101 57.193 56.100 -0.012 0.000 0.963 23 R CB -0.219 30.042 30.300 -0.066 0.000 0.858 23 R HN 0.277 nan 8.270 nan 0.000 0.435 24 L N 1.117 122.359 121.223 0.032 0.000 2.046 24 L HA -0.127 4.213 4.340 0.000 0.000 0.208 24 L C 2.078 178.962 176.870 0.024 0.000 1.077 24 L CA 1.790 56.644 54.840 0.024 0.000 0.747 24 L CB -0.291 41.769 42.059 0.001 0.000 0.896 24 L HN 0.060 nan 8.230 nan 0.000 0.432 25 R N -1.500 119.021 120.500 0.034 0.000 2.115 25 R HA -0.060 4.280 4.340 0.000 0.000 0.226 25 R C 1.990 178.306 176.300 0.026 0.000 1.100 25 R CA 0.829 56.949 56.100 0.034 0.000 0.980 25 R CB -0.279 30.048 30.300 0.046 0.000 0.875 25 R HN 0.248 nan 8.270 nan 0.000 0.445 26 L N 0.352 121.587 121.223 0.021 0.000 2.109 26 L HA -0.034 4.306 4.340 0.000 0.000 0.207 26 L C 1.778 178.655 176.870 0.013 0.000 1.086 26 L CA 1.588 56.437 54.840 0.015 0.000 0.760 26 L CB -0.491 41.572 42.059 0.006 0.000 0.910 26 L HN 0.214 nan 8.230 nan 0.000 0.437 27 L N -1.284 119.946 121.223 0.012 0.000 2.478 27 L HA -0.125 4.216 4.340 0.000 0.000 0.223 27 L C 2.161 179.038 176.870 0.012 0.000 1.140 27 L CA 0.398 55.245 54.840 0.011 0.000 0.842 27 L CB -0.347 41.719 42.059 0.013 0.000 0.953 27 L HN 0.203 nan 8.230 nan 0.000 0.452 28 K N 0.102 120.510 120.400 0.014 0.000 2.362 28 K HA -0.109 4.211 4.320 0.000 0.000 0.200 28 K C 2.283 178.889 176.600 0.011 0.000 1.046 28 K CA 1.392 57.686 56.287 0.013 0.000 0.952 28 K CB 0.038 32.547 32.500 0.015 0.000 0.753 28 K HN 0.378 nan 8.250 nan 0.000 0.466 29 S N -0.926 114.781 115.700 0.012 0.000 2.406 29 S HA 0.004 4.474 4.470 0.000 0.000 0.228 29 S C 1.737 176.342 174.600 0.009 0.000 1.020 29 S CA 0.844 59.051 58.200 0.011 0.000 0.965 29 S CB -0.039 63.169 63.200 0.014 0.000 0.798 29 S HN 0.429 nan 8.310 nan 0.000 0.488 30 G N 1.214 110.019 108.800 0.008 0.000 2.241 30 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 30 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 30 G C 0.065 174.968 174.900 0.006 0.000 0.998 30 G CA 0.230 45.334 45.100 0.007 0.000 0.621 30 G HN 0.597 nan 8.290 nan 0.000 0.519 31 K N 1.312 121.716 120.400 0.008 0.000 2.202 31 K HA 0.451 4.771 4.320 0.000 0.000 0.264 31 K C -2.427 174.176 176.600 0.006 0.000 1.010 31 K CA -1.529 54.762 56.287 0.007 0.000 0.940 31 K CB 0.617 33.123 32.500 0.011 0.000 0.983 31 K HN 0.059 nan 8.250 nan 0.000 0.475 32 P HA 0.099 nan 4.420 nan 0.000 0.271 32 P C -0.873 176.428 177.300 0.001 0.000 1.216 32 P CA -0.079 63.021 63.100 0.001 0.000 0.776 32 P CB 0.616 32.315 31.700 -0.002 0.000 0.881 33 R N 1.943 122.442 120.500 -0.002 0.000 2.390 33 R HA 0.307 4.647 4.340 0.000 0.000 0.291 33 R C -0.253 176.043 176.300 -0.007 0.000 1.070 33 R CA -0.761 55.338 56.100 -0.003 0.000 1.014 33 R CB 0.264 30.559 30.300 -0.008 0.000 1.007 33 R HN 0.374 nan 8.270 nan 0.000 0.466 34 L N 4.742 125.962 121.223 -0.005 0.000 2.315 34 L HA 0.194 4.534 4.340 0.000 0.000 0.278 34 L C -0.804 176.057 176.870 -0.016 0.000 1.088 34 L CA -0.314 54.520 54.840 -0.011 0.000 0.899 34 L CB 1.103 43.158 42.059 -0.007 0.000 1.277 34 L HN 0.304 nan 8.230 nan 0.000 0.431 35 V N 5.119 125.021 119.914 -0.021 0.000 2.421 35 V HA 0.370 4.491 4.120 0.000 0.000 0.271 35 V C 0.889 176.963 176.094 -0.033 0.000 1.031 35 V CA 0.166 62.450 62.300 -0.028 0.000 1.032 35 V CB 0.299 32.106 31.823 -0.026 0.000 1.009 35 V HN 0.868 nan 8.190 nan 0.000 0.477 36 A N 7.671 130.466 122.820 -0.041 0.000 2.322 36 A HA 0.717 5.037 4.320 0.000 0.000 0.327 36 A C 0.048 177.597 177.584 -0.058 0.000 1.394 36 A CA -0.729 51.278 52.037 -0.051 0.000 0.921 36 A CB 0.196 19.162 19.000 -0.057 0.000 1.153 36 A HN 0.660 nan 8.150 nan 0.000 0.523 37 R N 1.576 122.046 120.500 -0.050 0.000 2.732 37 R HA 0.634 4.974 4.340 0.000 0.000 0.278 37 R C -0.822 175.448 176.300 -0.050 0.000 0.976 37 R CA -0.513 55.559 56.100 -0.046 0.000 0.963 37 R CB 1.834 32.116 30.300 -0.030 0.000 1.150 37 R HN 0.826 nan 8.270 nan 0.000 0.478 38 K N -1.077 119.298 120.400 -0.042 0.000 2.513 38 K HA 0.474 4.794 4.320 0.000 0.000 0.251 38 K C -0.604 175.986 176.600 -0.016 0.000 0.939 38 K CA -0.680 55.585 56.287 -0.036 0.000 0.793 38 K CB 2.236 34.712 32.500 -0.040 0.000 1.241 38 K HN 0.410 nan 8.250 nan 0.000 0.431 39 S N 0.883 116.583 115.700 -0.000 0.000 2.768 39 S HA 0.294 4.764 4.470 0.000 0.000 0.300 39 S C 0.434 175.040 174.600 0.009 0.000 1.122 39 S CA -0.811 57.403 58.200 0.024 0.000 0.995 39 S CB 0.807 64.052 63.200 0.075 0.000 1.195 39 S HN 0.712 nan 8.310 nan 0.000 0.547 40 N N 0.895 119.602 118.700 0.012 0.000 2.080 40 N HA 0.001 4.741 4.740 0.000 0.000 0.189 40 N C 1.238 176.724 175.510 -0.040 0.000 1.036 40 N CA 1.213 54.259 53.050 -0.007 0.000 0.846 40 N CB -0.172 38.315 38.487 0.001 0.000 1.015 40 N HN 0.515 nan 8.380 nan 0.000 0.423 41 K N -0.676 119.684 120.400 -0.066 0.000 2.323 41 K HA 0.093 4.413 4.320 0.000 0.000 0.197 41 K C 0.353 176.706 176.600 -0.412 0.000 1.043 41 K CA 0.456 56.610 56.287 -0.222 0.000 0.997 41 K CB 0.416 32.765 32.500 -0.253 0.000 0.807 41 K HN 0.249 nan 8.250 nan 0.000 0.497 42 H N -1.066 117.984 119.070 -0.033 0.000 2.869 42 H HA 0.447 5.003 4.556 0.000 0.000 0.342 42 H C -0.997 174.235 175.328 -0.161 0.000 1.250 42 H CA -0.797 55.183 56.048 -0.113 0.000 1.217 42 H CB 1.991 31.662 29.762 -0.151 0.000 1.917 42 H HN -0.321 nan 8.280 nan 0.000 0.586 43 V N 1.257 121.106 119.914 -0.108 0.000 2.668 43 V HA 0.273 4.393 4.120 0.000 0.000 0.304 43 V C -0.441 175.498 176.094 -0.258 0.000 1.071 43 V CA -0.670 61.545 62.300 -0.142 0.000 0.894 43 V CB 2.719 34.490 31.823 -0.087 0.000 1.008 43 V HN 0.619 nan 8.190 nan 0.000 0.425 44 R N 3.567 123.964 120.500 -0.172 0.000 2.664 44 R HA 0.901 5.241 4.340 0.000 0.000 0.286 44 R C -0.798 175.464 176.300 -0.064 0.000 0.967 44 R CA -0.054 55.978 56.100 -0.114 0.000 0.933 44 R CB 2.011 32.296 30.300 -0.025 0.000 1.146 44 R HN 0.897 nan 8.270 nan 0.000 0.468 45 A N 3.839 126.634 122.820 -0.043 0.000 2.476 45 A HA 0.382 4.702 4.320 0.000 0.000 0.280 45 A C -1.413 176.156 177.584 -0.026 0.000 1.081 45 A CA -0.717 51.296 52.037 -0.041 0.000 0.753 45 A CB 1.277 20.242 19.000 -0.058 0.000 1.248 45 A HN 0.737 nan 8.150 nan 0.000 0.424 46 Q N 1.264 121.051 119.800 -0.021 0.000 2.351 46 Q HA 0.635 4.976 4.340 0.000 0.000 0.273 46 Q C -1.182 174.807 176.000 -0.018 0.000 1.077 46 Q CA -0.971 54.823 55.803 -0.016 0.000 0.843 46 Q CB 2.521 31.253 28.738 -0.010 0.000 1.367 46 Q HN 0.525 nan 8.270 nan 0.000 0.449 47 L N 2.451 123.665 121.223 -0.016 0.000 2.318 47 L HA 0.470 4.810 4.340 0.000 0.000 0.277 47 L C -1.182 175.681 176.870 -0.011 0.000 1.008 47 L CA -0.402 54.429 54.840 -0.015 0.000 0.846 47 L CB 1.453 43.503 42.059 -0.016 0.000 1.220 47 L HN 0.449 nan 8.230 nan 0.000 0.423 48 V N 3.027 122.935 119.914 -0.010 0.000 2.417 48 V HA 0.514 4.634 4.120 0.000 0.000 0.291 48 V C 0.401 176.491 176.094 -0.006 0.000 1.024 48 V CA -0.401 61.894 62.300 -0.009 0.000 0.861 48 V CB 2.086 33.902 31.823 -0.012 0.000 0.985 48 V HN 0.759 nan 8.190 nan 0.000 0.436 49 T N 4.287 118.839 114.554 -0.004 0.000 2.950 49 T HA 0.631 4.981 4.350 0.000 0.000 0.288 49 T C -0.758 173.942 174.700 -0.000 0.000 1.035 49 T CA -0.496 61.603 62.100 -0.002 0.000 1.028 49 T CB 1.268 70.135 68.868 -0.001 0.000 1.109 49 T HN 0.364 nan 8.240 nan 0.000 0.514 50 L N 2.776 124.000 121.223 0.002 0.000 2.331 50 L HA 0.652 4.992 4.340 0.000 0.000 0.278 50 L C 0.623 177.496 176.870 0.005 0.000 1.106 50 L CA 0.535 55.378 54.840 0.005 0.000 0.824 50 L CB 0.549 42.612 42.059 0.007 0.000 1.142 50 L HN 0.785 nan 8.230 nan 0.000 0.443 51 G N 3.892 112.695 108.800 0.006 0.000 2.685 51 G HA2 0.567 4.527 3.960 0.000 0.000 0.298 51 G HA3 0.567 4.527 3.960 0.000 0.000 0.298 51 G C -2.184 172.720 174.900 0.007 0.000 1.277 51 G CA -0.824 44.279 45.100 0.005 0.000 0.986 51 G HN 0.523 nan 8.290 nan 0.000 0.487 52 P HA 0.013 nan 4.420 nan 0.000 0.219 52 P C 0.952 178.256 177.300 0.007 0.000 1.150 52 P CA 0.892 63.995 63.100 0.005 0.000 0.814 52 P CB 0.369 32.071 31.700 0.004 0.000 0.787 53 N N -1.193 117.511 118.700 0.007 0.000 2.177 53 N HA 0.267 5.007 4.740 0.000 0.000 0.218 53 N C 0.718 176.235 175.510 0.011 0.000 1.182 53 N CA 0.499 53.554 53.050 0.008 0.000 0.882 53 N CB 1.605 40.095 38.487 0.006 0.000 1.052 53 N HN 0.133 nan 8.380 nan 0.000 0.519 54 G N 0.407 109.215 108.800 0.012 0.000 2.362 54 G HA2 -0.082 3.878 3.960 0.000 0.000 0.288 54 G HA3 -0.082 3.878 3.960 0.000 0.000 0.288 54 G C -2.033 172.873 174.900 0.010 0.000 1.305 54 G CA -0.779 44.330 45.100 0.015 0.000 0.910 54 G HN -0.090 nan 8.290 nan 0.000 0.518 55 D N 0.572 120.976 120.400 0.008 0.000 2.372 55 D HA 0.502 5.142 4.640 0.000 0.000 0.243 55 D C -0.610 175.691 176.300 0.001 0.000 1.121 55 D CA 0.424 54.426 54.000 0.003 0.000 0.898 55 D CB 1.237 42.035 40.800 -0.002 0.000 1.202 55 D HN 0.238 nan 8.370 nan 0.000 0.428 56 D N 0.228 120.628 120.400 -0.001 0.000 2.375 56 D HA 0.291 4.931 4.640 0.000 0.000 0.247 56 D C -0.570 175.728 176.300 -0.004 0.000 1.061 56 D CA -0.290 53.709 54.000 -0.002 0.000 0.834 56 D CB 1.496 42.295 40.800 -0.001 0.000 1.247 56 D HN -0.020 nan 8.370 nan 0.000 0.489 57 T N 2.679 117.230 114.554 -0.004 0.000 2.743 57 T HA 0.236 4.586 4.350 0.000 0.000 0.292 57 T C 1.258 175.956 174.700 -0.005 0.000 0.972 57 T CA -0.381 61.716 62.100 -0.005 0.000 0.967 57 T CB 0.983 69.848 68.868 -0.005 0.000 0.926 57 T HN 0.095 nan 8.240 nan 0.000 0.459 58 L N 2.284 123.503 121.223 -0.005 0.000 2.357 58 L HA 0.531 4.871 4.340 0.000 0.000 0.211 58 L C 1.133 177.999 176.870 -0.006 0.000 1.075 58 L CA 0.491 55.328 54.840 -0.005 0.000 0.830 58 L CB -0.022 42.033 42.059 -0.005 0.000 0.996 58 L HN 0.724 nan 8.230 nan 0.000 0.467 59 A N -1.129 121.687 122.820 -0.008 0.000 2.517 59 A HA 0.744 5.064 4.320 0.000 0.000 0.297 59 A C -0.543 177.035 177.584 -0.010 0.000 1.050 59 A CA -0.067 51.965 52.037 -0.009 0.000 0.694 59 A CB 1.302 20.293 19.000 -0.014 0.000 1.277 59 A HN 0.021 nan 8.150 nan 0.000 0.400 60 S N 0.277 115.974 115.700 -0.005 0.000 2.651 60 S HA 0.977 5.447 4.470 0.000 0.000 0.279 60 S C -0.620 173.983 174.600 0.005 0.000 1.148 60 S CA -0.218 57.982 58.200 -0.001 0.000 0.837 60 S CB 1.789 64.994 63.200 0.009 0.000 1.138 60 S HN 2.513 nan 8.310 nan 0.000 0.478 61 A N 1.173 124.000 122.820 0.012 0.000 2.491 61 A HA 0.676 4.996 4.320 0.000 0.000 0.293 61 A C -1.343 176.270 177.584 0.049 0.000 1.047 61 A CA -0.525 51.525 52.037 0.022 0.000 0.735 61 A CB 1.011 19.995 19.000 -0.026 0.000 1.281 61 A HN 0.940 nan 8.150 nan 0.000 0.398 62 H N 1.859 120.908 119.070 -0.034 0.000 2.529 62 H HA 0.429 4.985 4.556 0.000 0.000 0.348 62 H C 1.195 176.504 175.328 -0.031 0.000 1.152 62 H CA 0.325 56.344 56.048 -0.048 0.000 1.202 62 H CB 2.282 31.994 29.762 -0.085 0.000 1.562 62 H HN 0.766 nan 8.280 nan 0.000 0.515 63 S N 1.755 117.354 115.700 -0.169 0.000 2.547 63 S HA -0.159 4.311 4.470 0.000 0.000 0.235 63 S C 1.752 176.455 174.600 0.173 0.000 0.980 63 S CA 0.992 59.186 58.200 -0.010 0.000 0.941 63 S CB -0.260 62.931 63.200 -0.015 0.000 0.763 63 S HN 0.585 nan 8.310 nan 0.000 0.532 64 S N 2.520 118.395 115.700 0.292 0.000 2.425 64 S HA -0.083 4.387 4.470 0.000 0.000 0.225 64 S C 1.166 175.853 174.600 0.145 0.000 1.024 64 S CA 0.610 58.947 58.200 0.228 0.000 0.951 64 S CB -0.836 62.397 63.200 0.055 0.000 0.796 64 S HN 0.784 nan 8.310 nan 0.000 0.498 65 D N 0.539 121.020 120.400 0.134 0.000 2.325 65 D HA 0.167 4.807 4.640 0.000 0.000 0.234 65 D C 1.309 177.726 176.300 0.194 0.000 1.122 65 D CA -0.173 53.896 54.000 0.114 0.000 0.850 65 D CB 0.034 40.889 40.800 0.093 0.000 0.921 65 D HN 0.331 nan 8.370 nan 0.000 0.513 66 L N 0.370 121.696 121.223 0.170 0.000 2.249 66 L HA 0.327 4.667 4.340 0.000 0.000 0.207 66 L C 2.185 179.213 176.870 0.263 0.000 1.090 66 L CA 0.937 55.885 54.840 0.180 0.000 0.802 66 L CB -0.558 41.462 42.059 -0.065 0.000 0.947 66 L HN 0.153 nan 8.230 nan 0.000 0.453 67 A N -1.110 121.841 122.820 0.219 0.000 2.178 67 A HA -0.206 4.114 4.320 0.000 0.000 0.218 67 A C 2.188 179.842 177.584 0.117 0.000 1.157 67 A CA 1.403 53.569 52.037 0.215 0.000 0.689 67 A CB -0.623 18.476 19.000 0.165 0.000 0.787 67 A HN 0.571 nan 8.150 nan 0.000 0.465 68 E N -1.616 118.598 120.200 0.024 0.000 2.347 68 E HA -0.135 4.215 4.350 0.000 0.000 0.196 68 E C 0.644 177.020 176.600 -0.373 0.000 1.008 68 E CA 0.777 57.057 56.400 -0.201 0.000 0.852 68 E CB -0.032 29.470 29.700 -0.330 0.000 0.783 68 E HN 0.834 nan 8.360 nan 0.000 0.505 69 Y N -1.878 118.479 120.300 0.096 0.000 2.444 69 Y HA 0.311 4.861 4.550 0.000 0.000 0.249 69 Y C 1.407 177.402 175.900 0.159 0.000 1.134 69 Y CA 0.311 58.473 58.100 0.103 0.000 1.261 69 Y CB 1.827 40.334 38.460 0.078 0.000 1.143 69 Y HN 0.144 nan 8.280 nan 0.000 0.523 70 G N -1.898 107.088 108.800 0.310 0.000 2.370 70 G HA2 -0.200 3.760 3.960 0.000 0.000 0.174 70 G HA3 -0.200 3.760 3.960 0.000 0.000 0.174 70 G C -0.191 175.001 174.900 0.487 0.000 1.002 70 G CA -0.769 44.539 45.100 0.346 0.000 0.730 70 G HN 0.219 nan 8.290 nan 0.000 0.497 71 W N 1.384 122.773 121.300 0.149 0.000 2.190 71 W HA 0.537 5.198 4.660 0.000 0.000 0.330 71 W C 0.605 177.073 176.519 -0.085 0.000 1.299 71 W CA 0.608 57.922 57.345 -0.053 0.000 1.215 71 W CB 0.883 30.299 29.460 -0.073 0.000 1.147 71 W HN 0.221 nan 8.180 nan 0.000 0.563 72 E N 2.859 122.700 120.200 -0.598 0.000 2.789 72 E HA 0.234 4.584 4.350 0.000 0.000 0.217 72 E C -0.248 175.685 176.600 -1.112 0.000 0.970 72 E CA -0.067 56.055 56.400 -0.463 0.000 1.201 72 E CB 0.618 30.328 29.700 0.017 0.000 1.069 72 E HN 0.354 nan 8.360 nan 0.000 0.499 73 A N 1.178 123.007 122.820 -1.652 0.000 2.282 73 A HA 0.712 5.033 4.320 0.000 0.000 0.324 73 A C -2.555 174.632 177.584 -0.662 0.000 1.119 73 A CA -1.350 49.739 52.037 -1.580 0.000 0.880 73 A CB 0.445 18.382 19.000 -1.772 0.000 1.294 73 A HN -0.044 nan 8.150 nan 0.000 0.493 74 P HA 0.143 nan 4.420 nan 0.000 0.271 74 P C 0.571 177.905 177.300 0.057 0.000 1.238 74 P CA 0.571 63.538 63.100 -0.223 0.000 0.794 74 P CB 0.464 31.999 31.700 -0.275 0.000 0.959 75 T N -3.835 110.700 114.554 -0.031 0.000 3.084 75 T HA 0.293 4.643 4.350 0.000 0.000 0.270 75 T C 0.997 175.660 174.700 -0.062 0.000 1.008 75 T CA -0.038 62.059 62.100 -0.005 0.000 0.900 75 T CB -0.309 68.550 68.868 -0.014 0.000 1.084 75 T HN 0.428 nan 8.240 nan 0.000 0.538 76 G N 2.194 110.955 108.800 -0.065 0.000 4.433 76 G HA2 0.474 4.434 3.960 0.000 0.000 0.304 76 G HA3 0.474 4.434 3.960 0.000 0.000 0.304 76 G C -0.350 174.557 174.900 0.010 0.000 1.254 76 G CA -0.792 44.281 45.100 -0.045 0.000 0.999 76 G HN 0.570 nan 8.290 nan 0.000 0.576 77 N N -1.519 117.210 118.700 0.048 0.000 3.038 77 N HA 0.413 5.153 4.740 0.000 0.000 0.307 77 N C 1.279 176.848 175.510 0.098 0.000 1.441 77 N CA -1.105 51.998 53.050 0.089 0.000 0.772 77 N CB 0.588 39.148 38.487 0.123 0.000 1.651 77 N HN -0.229 nan 8.380 nan 0.000 0.593 78 M N -0.930 118.750 119.600 0.134 0.000 2.117 78 M HA 0.011 4.491 4.480 0.000 0.000 0.262 78 M C -0.923 175.433 176.300 0.093 0.000 1.065 78 M CA 1.720 57.083 55.300 0.105 0.000 1.114 78 M CB -2.131 30.528 32.600 0.099 0.000 1.361 78 M HN 0.480 nan 8.290 nan 0.000 0.408 79 P HA -0.037 nan 4.420 nan 0.000 0.220 79 P C 1.823 179.249 177.300 0.209 0.000 1.152 79 P CA 1.157 64.356 63.100 0.165 0.000 0.812 79 P CB 0.020 31.899 31.700 0.300 0.000 0.792 80 S N -0.817 114.933 115.700 0.083 0.000 2.387 80 S HA -0.093 4.377 4.470 0.000 0.000 0.226 80 S C 1.932 176.494 174.600 -0.064 0.000 1.026 80 S CA 1.162 59.282 58.200 -0.134 0.000 0.972 80 S CB -0.938 62.236 63.200 -0.043 0.000 0.814 80 S HN 0.026 nan 8.310 nan 0.000 0.477 81 A N 0.365 123.204 122.820 0.033 0.000 1.865 81 A HA -0.105 4.215 4.320 0.000 0.000 0.217 81 A C 2.000 179.630 177.584 0.076 0.000 1.191 81 A CA 1.812 53.872 52.037 0.038 0.000 0.623 81 A CB -1.332 17.703 19.000 0.058 0.000 0.826 81 A HN 0.758 nan 8.150 nan 0.000 0.444 82 Y N 0.418 120.752 120.300 0.056 0.000 2.097 82 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 82 Y C 2.024 177.935 175.900 0.019 0.000 1.152 82 Y CA 2.064 60.229 58.100 0.108 0.000 1.136 82 Y CB -0.315 38.318 38.460 0.287 0.000 0.975 82 Y HN 0.213 nan 8.280 nan 0.000 0.498 83 L N -0.641 120.689 121.223 0.178 0.000 2.079 83 L HA -0.249 4.091 4.340 0.000 0.000 0.210 83 L C 2.304 179.067 176.870 -0.178 0.000 1.081 83 L CA 1.880 56.677 54.840 -0.072 0.000 0.752 83 L CB -0.802 41.103 42.059 -0.256 0.000 0.896 83 L HN 0.248 nan 8.230 nan 0.000 0.433 84 T N -0.786 113.674 114.554 -0.155 0.000 2.951 84 T HA -0.074 4.276 4.350 0.000 0.000 0.268 84 T C 1.788 176.407 174.700 -0.136 0.000 1.073 84 T CA 1.144 63.160 62.100 -0.140 0.000 1.134 84 T CB -0.298 68.498 68.868 -0.122 0.000 0.884 84 T HN 0.556 nan 8.240 nan 0.000 0.479 85 G N 1.034 109.740 108.800 -0.157 0.000 2.430 85 G HA2 -0.037 3.923 3.960 0.000 0.000 0.216 85 G HA3 -0.037 3.923 3.960 0.000 0.000 0.216 85 G C 1.463 176.223 174.900 -0.232 0.000 1.146 85 G CA 0.252 45.246 45.100 -0.177 0.000 0.793 85 G HN 0.401 nan 8.290 nan 0.000 0.537 86 L N 0.071 121.106 121.223 -0.313 0.000 2.109 86 L HA 0.220 4.560 4.340 0.000 0.000 0.207 86 L C 2.384 179.132 176.870 -0.202 0.000 1.086 86 L CA 1.098 55.760 54.840 -0.296 0.000 0.760 86 L CB -0.358 41.507 42.059 -0.323 0.000 0.910 86 L HN 0.154 nan 8.230 nan 0.000 0.437 87 L N -0.401 120.703 121.223 -0.198 0.000 2.201 87 L HA 0.028 4.368 4.340 0.000 0.000 0.212 87 L C 2.361 179.157 176.870 -0.124 0.000 1.105 87 L CA 1.810 56.539 54.840 -0.185 0.000 0.775 87 L CB -0.961 40.977 42.059 -0.201 0.000 0.913 87 L HN 0.294 nan 8.230 nan 0.000 0.440 88 A N -0.990 121.765 122.820 -0.110 0.000 1.898 88 A HA 0.099 4.419 4.320 0.000 0.000 0.214 88 A C 2.291 179.831 177.584 -0.074 0.000 1.183 88 A CA 1.025 53.016 52.037 -0.076 0.000 0.622 88 A CB -1.257 17.701 19.000 -0.070 0.000 0.824 88 A HN 0.443 nan 8.150 nan 0.000 0.444 89 G N -0.271 108.472 108.800 -0.095 0.000 2.422 89 G HA2 -0.075 3.885 3.960 0.000 0.000 0.218 89 G HA3 -0.075 3.885 3.960 0.000 0.000 0.218 89 G C 1.513 176.370 174.900 -0.072 0.000 1.140 89 G CA 0.915 45.965 45.100 -0.083 0.000 0.775 89 G HN 0.408 nan 8.290 nan 0.000 0.545 90 L N -0.591 120.580 121.223 -0.085 0.000 2.109 90 L HA 0.072 4.413 4.340 0.000 0.000 0.207 90 L C 3.074 179.913 176.870 -0.052 0.000 1.086 90 L CA 0.680 55.476 54.840 -0.073 0.000 0.760 90 L CB -0.215 41.786 42.059 -0.097 0.000 0.910 90 L HN 0.101 nan 8.230 nan 0.000 0.437 91 R N -0.263 120.207 120.500 -0.050 0.000 2.148 91 R HA -0.057 4.283 4.340 0.000 0.000 0.223 91 R C 2.387 178.673 176.300 -0.023 0.000 1.088 91 R CA 1.047 57.131 56.100 -0.028 0.000 0.985 91 R CB -0.300 29.988 30.300 -0.020 0.000 0.880 91 R HN 0.325 nan 8.270 nan 0.000 0.451 92 A N 0.665 123.467 122.820 -0.030 0.000 1.930 92 A HA -0.147 4.173 4.320 0.000 0.000 0.217 92 A C 1.935 179.506 177.584 -0.021 0.000 1.175 92 A CA 0.956 52.979 52.037 -0.024 0.000 0.627 92 A CB -0.176 18.806 19.000 -0.030 0.000 0.815 92 A HN 0.178 nan 8.150 nan 0.000 0.443 93 Q N -0.494 119.291 119.800 -0.025 0.000 2.167 93 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 93 Q C 1.639 177.630 176.000 -0.014 0.000 0.970 93 Q CA 1.063 56.854 55.803 -0.020 0.000 0.855 93 Q CB -0.193 28.531 28.738 -0.025 0.000 0.911 93 Q HN 0.610 nan 8.270 nan 0.000 0.438 94 E N 0.041 120.233 120.200 -0.014 0.000 2.285 94 E HA -0.014 4.337 4.350 0.000 0.000 0.194 94 E C 1.424 178.020 176.600 -0.005 0.000 0.997 94 E CA 0.604 57.000 56.400 -0.008 0.000 0.845 94 E CB 0.174 29.872 29.700 -0.005 0.000 0.782 94 E HN 0.253 nan 8.360 nan 0.000 0.491 95 A N -0.427 122.388 122.820 -0.007 0.000 2.218 95 A HA 0.294 4.614 4.320 0.000 0.000 0.209 95 A C 1.631 179.212 177.584 -0.005 0.000 1.168 95 A CA 1.064 53.098 52.037 -0.005 0.000 0.804 95 A CB 0.051 19.047 19.000 -0.006 0.000 0.834 95 A HN 0.250 nan 8.150 nan 0.000 0.482 96 G N -1.644 107.153 108.800 -0.006 0.000 2.157 96 G HA2 -0.182 3.778 3.960 0.000 0.000 0.239 96 G HA3 -0.182 3.778 3.960 0.000 0.000 0.239 96 G C 0.129 175.025 174.900 -0.006 0.000 0.982 96 G CA 0.043 45.140 45.100 -0.005 0.000 0.650 96 G HN 0.737 nan 8.290 nan 0.000 0.527 97 V N 0.661 120.570 119.914 -0.008 0.000 2.488 97 V HA 0.406 4.526 4.120 0.000 0.000 0.277 97 V C 1.152 177.241 176.094 -0.009 0.000 1.046 97 V CA 0.740 63.035 62.300 -0.008 0.000 0.986 97 V CB 1.448 33.265 31.823 -0.010 0.000 0.989 97 V HN 0.464 nan 8.190 nan 0.000 0.475 98 E N 2.459 122.656 120.200 -0.006 0.000 2.364 98 E HA 0.130 4.480 4.350 0.000 0.000 0.203 98 E C 0.239 176.837 176.600 -0.002 0.000 0.888 98 E CA 0.094 56.491 56.400 -0.005 0.000 0.989 98 E CB 0.793 30.492 29.700 -0.003 0.000 0.985 98 E HN 0.913 nan 8.360 nan 0.000 0.499 99 E N 0.247 120.447 120.200 0.001 0.000 2.369 99 E HA 0.787 5.137 4.350 0.000 0.000 0.270 99 E C -1.040 175.564 176.600 0.006 0.000 0.909 99 E CA -1.166 55.238 56.400 0.007 0.000 0.775 99 E CB 2.569 32.275 29.700 0.010 0.000 1.270 99 E HN 0.011 nan 8.360 nan 0.000 0.445 100 A N 0.669 123.497 122.820 0.013 0.000 2.599 100 A HA 0.640 4.960 4.320 0.000 0.000 0.290 100 A C -1.298 176.300 177.584 0.024 0.000 1.101 100 A CA -0.618 51.426 52.037 0.013 0.000 0.674 100 A CB 1.602 20.605 19.000 0.004 0.000 1.277 100 A HN 0.687 nan 8.150 nan 0.000 0.419 101 V N -1.049 118.879 119.914 0.023 0.000 2.588 101 V HA 0.708 4.828 4.120 0.000 0.000 0.304 101 V C -0.463 175.650 176.094 0.033 0.000 1.042 101 V CA -0.734 61.586 62.300 0.033 0.000 0.877 101 V CB 1.259 33.099 31.823 0.027 0.000 0.996 101 V HN 1.033 nan 8.190 nan 0.000 0.425 102 L N 3.522 124.776 121.223 0.052 0.000 2.385 102 L HA 0.431 4.771 4.340 0.000 0.000 0.281 102 L C 0.073 176.961 176.870 0.029 0.000 1.106 102 L CA 0.772 55.642 54.840 0.051 0.000 0.856 102 L CB 0.229 42.348 42.059 0.101 0.000 1.186 102 L HN 0.890 nan 8.230 nan 0.000 0.453 103 D N 5.451 125.852 120.400 0.002 0.000 2.373 103 D HA 0.141 4.781 4.640 0.000 0.000 0.227 103 D C 0.869 177.146 176.300 -0.040 0.000 1.091 103 D CA -0.298 53.691 54.000 -0.017 0.000 0.840 103 D CB 0.948 41.734 40.800 -0.024 0.000 1.060 103 D HN 0.675 nan 8.370 nan 0.000 0.502 104 I N 1.102 121.638 120.570 -0.057 0.000 3.883 104 I HA 0.340 4.510 4.170 0.000 0.000 0.326 104 I C 1.210 177.278 176.117 -0.082 0.000 1.283 104 I CA -0.105 61.137 61.300 -0.096 0.000 1.161 104 I CB 0.118 38.019 38.000 -0.166 0.000 1.012 104 I HN 0.479 nan 8.210 nan 0.000 0.421 105 G N 2.872 111.634 108.800 -0.064 0.000 2.596 105 G HA2 -0.349 3.611 3.960 0.000 0.000 0.304 105 G HA3 -0.349 3.611 3.960 0.000 0.000 0.304 105 G C 0.364 175.231 174.900 -0.056 0.000 1.189 105 G CA 0.567 45.629 45.100 -0.062 0.000 0.986 105 G HN 0.360 nan 8.290 nan 0.000 0.548 106 L N 1.695 122.887 121.223 -0.053 0.000 2.611 106 L HA 0.253 4.593 4.340 0.000 0.000 0.229 106 L C 1.118 177.960 176.870 -0.047 0.000 1.137 106 L CA -0.152 54.663 54.840 -0.042 0.000 0.901 106 L CB -0.369 41.671 42.059 -0.032 0.000 1.098 106 L HN 0.363 nan 8.230 nan 0.000 0.456 107 N N -0.824 117.837 118.700 -0.066 0.000 2.444 107 N HA 0.104 4.844 4.740 0.000 0.000 0.255 107 N C -0.106 175.350 175.510 -0.089 0.000 1.255 107 N CA 0.048 53.048 53.050 -0.082 0.000 0.933 107 N CB 0.689 39.108 38.487 -0.113 0.000 1.143 107 N HN -0.070 nan 8.380 nan 0.000 0.453 108 S N 1.159 116.807 115.700 -0.087 0.000 2.562 108 S HA 0.261 4.731 4.470 0.000 0.000 0.275 108 S C -2.147 172.380 174.600 -0.123 0.000 1.281 108 S CA -0.937 57.219 58.200 -0.072 0.000 1.045 108 S CB 1.060 64.236 63.200 -0.040 0.000 0.962 108 S HN 0.428 nan 8.310 nan 0.000 0.503 109 P HA 0.170 nan 4.420 nan 0.000 0.226 109 P C -0.609 176.767 177.300 0.126 0.000 1.758 109 P CA -0.231 62.824 63.100 -0.074 0.000 0.896 109 P CB -0.715 31.048 31.700 0.105 0.000 1.784 110 T N 2.624 117.199 114.554 0.035 0.000 2.853 110 T HA 0.148 4.498 4.350 0.000 0.000 0.298 110 T C -2.225 172.626 174.700 0.252 0.000 0.978 110 T CA -0.903 61.261 62.100 0.106 0.000 1.152 110 T CB -0.232 68.653 68.868 0.029 0.000 0.914 110 T HN 0.062 nan 8.240 nan 0.000 0.539 111 P HA 0.165 nan 4.420 nan 0.000 0.262 111 P C 0.975 178.378 177.300 0.171 0.000 1.182 111 P CA 0.806 64.029 63.100 0.206 0.000 0.761 111 P CB 0.231 31.981 31.700 0.084 0.000 0.795 112 G N 1.859 110.786 108.800 0.211 0.000 2.153 112 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 112 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 112 G C 0.438 175.411 174.900 0.122 0.000 0.994 112 G CA 0.073 45.254 45.100 0.133 0.000 0.698 112 G HN 0.545 nan 8.290 nan 0.000 0.521 113 S N -0.795 115.015 115.700 0.183 0.000 2.655 113 S HA 0.419 4.889 4.470 0.000 0.000 0.265 113 S C 1.603 176.233 174.600 0.051 0.000 1.240 113 S CA 0.002 58.237 58.200 0.058 0.000 0.986 113 S CB 1.210 64.396 63.200 -0.024 0.000 0.985 113 S HN 0.377 nan 8.310 nan 0.000 0.562 114 K N 0.701 121.102 120.400 0.001 0.000 2.103 114 K HA -0.128 4.192 4.320 0.000 0.000 0.207 114 K C 1.962 178.556 176.600 -0.010 0.000 1.048 114 K CA 1.542 57.834 56.287 0.008 0.000 0.930 114 K CB -0.637 31.860 32.500 -0.005 0.000 0.716 114 K HN 0.562 nan 8.250 nan 0.000 0.444 115 V N -1.662 118.195 119.914 -0.096 0.000 2.515 115 V HA -0.164 3.956 4.120 0.000 0.000 0.250 115 V C 1.891 177.943 176.094 -0.070 0.000 1.058 115 V CA 1.397 63.612 62.300 -0.141 0.000 1.064 115 V CB -0.926 30.747 31.823 -0.250 0.000 0.675 115 V HN 0.152 nan 8.190 nan 0.000 0.461 116 F N 0.956 120.916 119.950 0.017 0.000 2.456 116 F HA 0.229 4.756 4.527 0.000 0.000 0.298 116 F C 2.609 178.436 175.800 0.045 0.000 1.104 116 F CA 0.623 58.640 58.000 0.028 0.000 1.435 116 F CB -0.112 38.908 39.000 0.034 0.000 1.078 116 F HN 0.226 nan 8.300 nan 0.000 0.546 117 A N 0.308 123.266 122.820 0.230 0.000 1.970 117 A HA -0.050 4.270 4.320 0.000 0.000 0.216 117 A C 2.038 179.707 177.584 0.143 0.000 1.170 117 A CA 0.883 53.048 52.037 0.214 0.000 0.645 117 A CB -0.740 18.371 19.000 0.184 0.000 0.816 117 A HN 0.373 nan 8.150 nan 0.000 0.447 118 I N -0.620 119.992 120.570 0.070 0.000 2.315 118 I HA -0.269 3.901 4.170 0.000 0.000 0.248 118 I C 2.754 178.854 176.117 -0.029 0.000 1.117 118 I CA 1.566 62.861 61.300 -0.009 0.000 1.404 118 I CB -0.224 37.762 38.000 -0.024 0.000 1.071 118 I HN 0.500 nan 8.210 nan 0.000 0.419 119 Q N 0.947 120.772 119.800 0.041 0.000 2.079 119 Q HA -0.262 4.078 4.340 0.000 0.000 0.200 119 Q C 2.132 178.119 176.000 -0.022 0.000 0.974 119 Q CA 1.586 57.411 55.803 0.036 0.000 0.840 119 Q CB 0.017 28.841 28.738 0.144 0.000 0.898 119 Q HN 0.475 nan 8.270 nan 0.000 0.430 120 E N -0.900 119.319 120.200 0.032 0.000 2.153 120 E HA -0.158 4.193 4.350 0.000 0.000 0.194 120 E C 1.750 178.290 176.600 -0.101 0.000 0.988 120 E CA 1.036 57.462 56.400 0.045 0.000 0.811 120 E CB -0.188 29.670 29.700 0.264 0.000 0.746 120 E HN 0.514 nan 8.360 nan 0.000 0.466 121 G N 0.636 109.225 108.800 -0.351 0.000 2.404 121 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 121 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 121 G C 1.634 176.293 174.900 -0.403 0.000 1.174 121 G CA 0.786 45.406 45.100 -0.800 0.000 0.780 121 G HN 0.388 nan 8.290 nan 0.000 0.537 122 A N 0.462 123.140 122.820 -0.236 0.000 1.969 122 A HA 0.124 4.444 4.320 0.000 0.000 0.218 122 A C 2.373 179.884 177.584 -0.122 0.000 1.169 122 A CA 1.045 52.991 52.037 -0.152 0.000 0.635 122 A CB -0.295 18.644 19.000 -0.101 0.000 0.810 122 A HN 0.383 nan 8.150 nan 0.000 0.445 123 I N -0.092 120.399 120.570 -0.131 0.000 2.202 123 I HA -0.217 3.953 4.170 0.000 0.000 0.242 123 I C 1.445 177.505 176.117 -0.094 0.000 1.091 123 I CA 1.437 62.660 61.300 -0.127 0.000 1.368 123 I CB -0.325 37.537 38.000 -0.231 0.000 1.058 123 I HN 0.182 nan 8.210 nan 0.000 0.410 124 D N 0.789 121.136 120.400 -0.089 0.000 2.348 124 D HA -0.042 4.598 4.640 0.000 0.000 0.216 124 D C 1.948 178.218 176.300 -0.050 0.000 0.970 124 D CA 0.892 54.869 54.000 -0.039 0.000 0.889 124 D CB 0.027 40.860 40.800 0.054 0.000 0.912 124 D HN 0.332 nan 8.370 nan 0.000 0.524 125 A N -0.616 122.153 122.820 -0.086 0.000 2.178 125 A HA 0.458 4.778 4.320 0.000 0.000 0.211 125 A C 1.800 179.352 177.584 -0.054 0.000 1.157 125 A CA 1.067 53.058 52.037 -0.077 0.000 0.780 125 A CB 0.193 19.130 19.000 -0.105 0.000 0.828 125 A HN 0.242 nan 8.150 nan 0.000 0.476 126 G N -2.218 106.553 108.800 -0.047 0.000 2.205 126 G HA2 -0.089 3.872 3.960 0.000 0.000 0.180 126 G HA3 -0.089 3.872 3.960 0.000 0.000 0.180 126 G C -0.193 174.691 174.900 -0.026 0.000 1.004 126 G CA -0.058 45.023 45.100 -0.032 0.000 0.670 126 G HN 0.293 nan 8.290 nan 0.000 0.496 127 L N 2.318 123.521 121.223 -0.034 0.000 2.371 127 L HA 0.498 4.838 4.340 0.000 0.000 0.272 127 L C -0.383 176.481 176.870 -0.009 0.000 1.124 127 L CA -0.441 54.386 54.840 -0.023 0.000 0.816 127 L CB 1.082 43.123 42.059 -0.031 0.000 1.129 127 L HN 0.073 nan 8.230 nan 0.000 0.448 128 D N 5.602 126.007 120.400 0.009 0.000 2.479 128 D HA 0.299 4.940 4.640 0.000 0.000 0.218 128 D C -0.353 175.977 176.300 0.051 0.000 1.131 128 D CA 0.149 54.170 54.000 0.035 0.000 0.916 128 D CB 0.492 41.309 40.800 0.029 0.000 1.022 128 D HN 0.239 nan 8.370 nan 0.000 0.515 129 I N 2.345 122.963 120.570 0.081 0.000 2.378 129 I HA 0.227 4.397 4.170 0.000 0.000 0.291 129 I C -2.273 173.966 176.117 0.203 0.000 0.992 129 I CA -2.209 59.152 61.300 0.102 0.000 1.154 129 I CB 1.853 39.894 38.000 0.068 0.000 1.315 129 I HN -0.136 nan 8.210 nan 0.000 0.448 130 P HA 0.069 nan 4.420 nan 0.000 0.264 130 P C -0.954 176.416 177.300 0.116 0.000 1.229 130 P CA 0.427 63.572 63.100 0.075 0.000 0.780 130 P CB 0.109 31.828 31.700 0.031 0.000 0.808 131 H N 1.955 121.020 119.070 -0.008 0.000 3.196 131 H HA 0.547 5.103 4.556 0.000 0.000 0.303 131 H C -1.053 174.237 175.328 -0.063 0.000 1.605 131 H CA -0.905 55.125 56.048 -0.031 0.000 1.351 131 H CB 1.456 31.201 29.762 -0.028 0.000 1.860 131 H HN 0.187 nan 8.280 nan 0.000 0.697 132 N N 0.418 119.112 118.700 -0.010 0.000 2.599 132 N HA 0.028 4.769 4.740 0.000 0.000 0.283 132 N C -0.457 175.031 175.510 -0.037 0.000 1.160 132 N CA -0.288 52.706 53.050 -0.093 0.000 0.869 132 N CB 1.615 40.022 38.487 -0.134 0.000 1.448 132 N HN 0.497 nan 8.380 nan 0.000 0.535 133 D N 0.891 121.316 120.400 0.042 0.000 2.172 133 D HA -0.195 4.445 4.640 0.000 0.000 0.196 133 D C 0.848 177.139 176.300 -0.015 0.000 0.999 133 D CA 1.482 55.514 54.000 0.053 0.000 0.856 133 D CB 0.235 41.071 40.800 0.060 0.000 0.934 133 D HN 0.713 nan 8.370 nan 0.000 0.453 134 D N 0.208 120.582 120.400 -0.044 0.000 2.328 134 D HA -0.045 4.595 4.640 0.000 0.000 0.226 134 D C 1.503 177.752 176.300 -0.085 0.000 1.066 134 D CA 0.025 53.997 54.000 -0.048 0.000 0.861 134 D CB 0.447 41.227 40.800 -0.034 0.000 0.912 134 D HN 0.071 nan 8.370 nan 0.000 0.521 135 V N 0.433 120.246 119.914 -0.168 0.000 3.643 135 V HA 0.177 4.297 4.120 0.000 0.000 0.280 135 V C 0.662 176.567 176.094 -0.316 0.000 1.351 135 V CA -0.020 62.108 62.300 -0.287 0.000 1.073 135 V CB 0.102 31.626 31.823 -0.497 0.000 0.863 135 V HN 0.109 nan 8.190 nan 0.000 0.436 136 L N 0.655 121.771 121.223 -0.178 0.000 2.416 136 L HA 0.697 5.037 4.340 0.000 0.000 0.262 136 L C 0.600 177.487 176.870 0.028 0.000 1.093 136 L CA -0.232 54.585 54.840 -0.038 0.000 0.801 136 L CB 0.958 43.026 42.059 0.016 0.000 1.191 136 L HN 0.140 nan 8.230 nan 0.000 0.459 137 A N 0.646 123.509 122.820 0.072 0.000 2.351 137 A HA 0.242 4.562 4.320 0.000 0.000 0.257 137 A C -0.395 177.228 177.584 0.065 0.000 1.087 137 A CA -0.655 51.406 52.037 0.039 0.000 0.798 137 A CB 0.115 19.115 19.000 -0.001 0.000 1.033 137 A HN 0.794 nan 8.150 nan 0.000 0.488 138 D N 1.310 121.733 120.400 0.039 0.000 2.389 138 D HA -0.129 4.511 4.640 0.000 0.000 0.247 138 D C 0.988 177.353 176.300 0.109 0.000 1.128 138 D CA -0.520 53.529 54.000 0.082 0.000 0.884 138 D CB 0.484 41.313 40.800 0.048 0.000 1.194 138 D HN 0.815 nan 8.370 nan 0.000 0.441 139 W N 1.987 123.263 121.300 -0.041 0.000 2.264 139 W HA -0.312 4.348 4.660 0.000 0.000 0.293 139 W C 1.181 177.637 176.519 -0.105 0.000 1.225 139 W CA 1.119 58.427 57.345 -0.061 0.000 1.220 139 W CB 0.201 29.645 29.460 -0.027 0.000 1.134 139 W HN 0.477 nan 8.180 nan 0.000 0.544 140 Q N -0.378 119.351 119.800 -0.118 0.000 2.187 140 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 140 Q C 2.166 178.029 176.000 -0.229 0.000 0.957 140 Q CA 1.063 56.741 55.803 -0.208 0.000 0.857 140 Q CB -0.602 28.097 28.738 -0.065 0.000 0.929 140 Q HN 0.426 nan 8.270 nan 0.000 0.453 141 R N 0.189 120.574 120.500 -0.191 0.000 2.193 141 R HA -0.026 4.314 4.340 0.000 0.000 0.213 141 R C 1.500 177.630 176.300 -0.283 0.000 1.055 141 R CA 1.152 57.113 56.100 -0.232 0.000 0.995 141 R CB 0.299 30.419 30.300 -0.300 0.000 0.893 141 R HN 0.155 nan 8.270 nan 0.000 0.459 142 T N -0.172 114.152 114.554 -0.384 0.000 2.896 142 T HA -0.008 4.342 4.350 0.000 0.000 0.263 142 T C 1.742 175.816 174.700 -1.042 0.000 1.050 142 T CA 0.642 62.430 62.100 -0.520 0.000 1.140 142 T CB -0.077 68.487 68.868 -0.506 0.000 0.877 142 T HN 0.235 nan 8.240 nan 0.000 0.457 143 R N 0.601 120.368 120.500 -1.221 0.000 2.092 143 R HA 0.061 4.402 4.340 0.000 0.000 0.231 143 R C 1.180 177.066 176.300 -0.690 0.000 1.119 143 R CA 1.057 56.307 56.100 -1.418 0.000 0.970 143 R CB -0.055 29.718 30.300 -0.879 0.000 0.864 143 R HN 0.522 nan 8.270 nan 0.000 0.440 144 G N -1.694 106.915 108.800 -0.318 0.000 2.468 144 G HA2 -0.121 3.839 3.960 0.000 0.000 0.143 144 G HA3 -0.121 3.839 3.960 0.000 0.000 0.143 144 G C 0.270 175.134 174.900 -0.060 0.000 1.065 144 G CA 0.059 45.109 45.100 -0.082 0.000 0.776 144 G HN 0.405 nan 8.290 nan 0.000 0.486 145 A N 0.461 123.299 122.820 0.031 0.000 1.935 145 A HA 0.192 4.512 4.320 0.000 0.000 0.214 145 A C 2.071 179.682 177.584 0.046 0.000 1.178 145 A CA 1.961 54.005 52.037 0.012 0.000 0.640 145 A CB -0.547 18.451 19.000 -0.003 0.000 0.825 145 A HN 1.209 nan 8.150 nan 0.000 0.447 146 H N -0.475 118.559 119.070 -0.060 0.000 2.421 146 H HA -0.011 4.545 4.556 0.000 0.000 0.298 146 H C 1.855 177.179 175.328 -0.007 0.000 1.087 146 H CA 1.465 57.488 56.048 -0.042 0.000 1.330 146 H CB -0.763 28.960 29.762 -0.064 0.000 1.388 146 H HN 0.477 nan 8.280 nan 0.000 0.526 147 I N 0.669 120.933 120.570 -0.511 0.000 2.480 147 I HA -0.024 4.146 4.170 0.000 0.000 0.251 147 I C 2.516 178.556 176.117 -0.128 0.000 1.124 147 I CA 0.919 62.025 61.300 -0.324 0.000 1.444 147 I CB -0.289 37.473 38.000 -0.397 0.000 1.098 147 I HN 0.287 nan 8.210 nan 0.000 0.428 148 A N 0.112 122.863 122.820 -0.116 0.000 1.929 148 A HA -0.164 4.156 4.320 0.000 0.000 0.216 148 A C 2.016 179.572 177.584 -0.047 0.000 1.176 148 A CA 1.303 53.289 52.037 -0.084 0.000 0.628 148 A CB -0.489 18.474 19.000 -0.062 0.000 0.816 148 A HN 0.514 nan 8.150 nan 0.000 0.444 149 E N -2.017 118.179 120.200 -0.007 0.000 2.511 149 E HA -0.056 4.294 4.350 0.000 0.000 0.196 149 E C 1.056 177.711 176.600 0.091 0.000 1.066 149 E CA 0.218 56.634 56.400 0.027 0.000 0.871 149 E CB -0.035 29.684 29.700 0.033 0.000 0.863 149 E HN 0.749 nan 8.360 nan 0.000 0.520 150 Y N 0.540 120.790 120.300 -0.083 0.000 2.509 150 Y HA 0.047 4.597 4.550 0.000 0.000 0.270 150 Y C 1.544 177.390 175.900 -0.091 0.000 1.103 150 Y CA 0.390 58.444 58.100 -0.075 0.000 1.278 150 Y CB 0.579 38.989 38.460 -0.083 0.000 1.087 150 Y HN -0.074 nan 8.280 nan 0.000 0.542 151 D N -0.140 120.187 120.400 -0.122 0.000 2.349 151 D HA -0.093 4.547 4.640 0.000 0.000 0.215 151 D C 1.240 177.454 176.300 -0.144 0.000 1.016 151 D CA 0.375 54.252 54.000 -0.206 0.000 0.870 151 D CB 0.397 41.069 40.800 -0.213 0.000 0.917 151 D HN 0.369 nan 8.370 nan 0.000 0.524 152 E N 0.279 120.426 120.200 -0.088 0.000 2.230 152 E HA -0.010 4.340 4.350 0.000 0.000 0.192 152 E C 0.649 177.211 176.600 -0.062 0.000 0.987 152 E CA 0.544 56.908 56.400 -0.060 0.000 0.841 152 E CB 0.167 29.851 29.700 -0.027 0.000 0.783 152 E HN 0.209 nan 8.360 nan 0.000 0.481 153 Q N 0.541 120.293 119.800 -0.079 0.000 2.894 153 Q HA 0.099 4.439 4.340 0.000 0.000 0.358 153 Q C 0.415 176.321 176.000 -0.156 0.000 1.155 153 Q CA -0.464 55.289 55.803 -0.083 0.000 0.960 153 Q CB 0.394 29.111 28.738 -0.034 0.000 1.428 153 Q HN 0.199 nan 8.270 nan 0.000 0.437 154 L N 1.029 122.172 121.223 -0.133 0.000 1.877 154 L HA -0.265 4.075 4.340 0.000 0.000 0.239 154 L C 1.644 178.444 176.870 -0.117 0.000 1.081 154 L CA 2.638 57.395 54.840 -0.137 0.000 0.878 154 L CB -0.291 41.706 42.059 -0.103 0.000 0.909 154 L HN 0.683 nan 8.230 nan 0.000 0.434 155 E N -2.056 118.095 120.200 -0.082 0.000 4.540 155 E HA -0.296 4.054 4.350 0.000 0.000 0.175 155 E C -0.117 176.447 176.600 -0.061 0.000 1.236 155 E CA 1.675 58.038 56.400 -0.062 0.000 2.396 155 E CB -1.067 28.599 29.700 -0.057 0.000 1.797 155 E HN 0.693 nan 8.360 nan 0.000 0.437 156 E N 0.758 120.912 120.200 -0.078 0.000 2.266 156 E HA 0.465 4.815 4.350 0.000 0.000 0.268 156 E C -2.676 173.869 176.600 -0.091 0.000 0.879 156 E CA -1.983 54.377 56.400 -0.068 0.000 0.762 156 E CB 2.159 31.824 29.700 -0.057 0.000 1.199 156 E HN 0.014 nan 8.360 nan 0.000 0.422 157 P HA -0.018 nan 4.420 nan 0.000 0.272 157 P C 0.062 177.314 177.300 -0.081 0.000 1.223 157 P CA -0.294 62.760 63.100 -0.077 0.000 0.784 157 P CB 0.651 32.335 31.700 -0.027 0.000 0.923 158 L N 2.267 123.411 121.223 -0.131 0.000 2.162 158 L HA 0.108 4.448 4.340 0.000 0.000 0.205 158 L C 0.195 177.141 176.870 0.125 0.000 1.086 158 L CA 1.592 56.368 54.840 -0.107 0.000 0.778 158 L CB -0.631 41.266 42.059 -0.269 0.000 0.928 158 L HN 0.214 nan 8.230 nan 0.000 0.446 159 Y N -0.572 119.724 120.300 -0.006 0.000 2.308 159 Y HA 0.303 4.853 4.550 0.000 0.000 0.329 159 Y C 1.622 177.526 175.900 0.007 0.000 1.111 159 Y CA -0.714 57.394 58.100 0.013 0.000 1.179 159 Y CB 1.292 39.784 38.460 0.052 0.000 1.201 159 Y HN -0.018 nan 8.280 nan 0.000 0.483 160 S N 2.181 117.972 115.700 0.152 0.000 2.327 160 S HA 0.101 4.571 4.470 0.000 0.000 0.213 160 S C 1.041 175.679 174.600 0.063 0.000 1.032 160 S CA 0.635 58.880 58.200 0.074 0.000 0.960 160 S CB -0.584 62.636 63.200 0.035 0.000 0.900 160 S HN 0.913 nan 8.310 nan 0.000 0.469 161 G N 0.964 109.785 108.800 0.035 0.000 2.544 161 G HA2 0.270 4.230 3.960 0.000 0.000 0.242 161 G HA3 0.270 4.230 3.960 0.000 0.000 0.242 161 G C -0.925 174.025 174.900 0.084 0.000 1.247 161 G CA -0.349 44.769 45.100 0.030 0.000 0.840 161 G HN 0.466 nan 8.290 nan 0.000 0.578 162 D N 0.805 121.252 120.400 0.078 0.000 2.383 162 D HA 0.213 4.853 4.640 0.000 0.000 0.245 162 D C 0.441 176.840 176.300 0.165 0.000 1.263 162 D CA -0.295 53.767 54.000 0.103 0.000 0.936 162 D CB 0.210 41.043 40.800 0.056 0.000 1.053 162 D HN 0.154 nan 8.370 nan 0.000 0.507 163 F N 3.063 123.033 119.950 0.032 0.000 2.389 163 F HA 0.242 4.769 4.527 0.000 0.000 0.275 163 F C -0.434 175.390 175.800 0.040 0.000 1.009 163 F CA 0.310 58.324 58.000 0.023 0.000 1.187 163 F CB 0.135 39.156 39.000 0.035 0.000 1.139 163 F HN 0.356 nan 8.300 nan 0.000 0.613 164 D N -1.052 119.279 120.400 -0.114 0.000 2.755 164 D HA 0.428 5.069 4.640 0.000 0.000 0.277 164 D C 0.094 176.336 176.300 -0.097 0.000 1.261 164 D CA -0.063 53.802 54.000 -0.226 0.000 0.759 164 D CB 0.646 41.160 40.800 -0.477 0.000 1.279 164 D HN 0.287 nan 8.370 nan 0.000 0.420 165 A N 0.519 123.272 122.820 -0.111 0.000 1.824 165 A HA 0.403 4.723 4.320 0.000 0.000 0.215 165 A C 1.996 179.503 177.584 -0.129 0.000 1.244 165 A CA 1.927 53.907 52.037 -0.094 0.000 0.604 165 A CB -1.349 17.603 19.000 -0.080 0.000 0.900 165 A HN 0.989 nan 8.150 nan 0.000 0.455 166 A N -1.033 121.712 122.820 -0.126 0.000 2.239 166 A HA 0.293 4.613 4.320 0.000 0.000 0.209 166 A C -0.123 177.379 177.584 -0.137 0.000 1.171 166 A CA 0.734 52.696 52.037 -0.125 0.000 0.768 166 A CB -0.650 18.293 19.000 -0.095 0.000 0.790 166 A HN 0.602 nan 8.150 nan 0.000 0.478 167 D N -2.026 118.278 120.400 -0.159 0.000 10.741 167 D HA -0.136 4.504 4.640 0.000 0.000 0.335 167 D C -0.776 175.479 176.300 -0.074 0.000 3.086 167 D CA 1.007 54.934 54.000 -0.120 0.000 2.694 167 D CB -0.489 40.230 40.800 -0.135 0.000 1.174 167 D HN 0.301 nan 8.370 nan 0.000 0.923 168 L N 3.311 124.516 121.223 -0.031 0.000 2.301 168 L HA 0.307 4.648 4.340 0.000 0.000 0.278 168 L C -1.511 175.449 176.870 0.149 0.000 1.022 168 L CA -1.563 53.290 54.840 0.022 0.000 0.854 168 L CB 1.618 43.650 42.059 -0.046 0.000 1.226 168 L HN 0.154 nan 8.230 nan 0.000 0.429 169 P HA 0.027 nan 4.420 nan 0.000 0.249 169 P C 0.723 178.149 177.300 0.211 0.000 1.229 169 P CA 0.326 63.507 63.100 0.135 0.000 0.788 169 P CB 0.448 32.156 31.700 0.013 0.000 1.072 170 E N -1.915 118.393 120.200 0.179 0.000 2.358 170 E HA -0.137 4.213 4.350 0.000 0.000 0.195 170 E C 1.628 178.374 176.600 0.243 0.000 1.010 170 E CA 0.668 57.171 56.400 0.172 0.000 0.856 170 E CB -0.606 29.145 29.700 0.085 0.000 0.795 170 E HN 0.457 nan 8.360 nan 0.000 0.504 171 H N -1.522 117.673 119.070 0.208 0.000 2.428 171 H HA -0.073 4.483 4.556 0.000 0.000 0.296 171 H C 1.631 177.228 175.328 0.448 0.000 1.062 171 H CA 0.951 57.146 56.048 0.246 0.000 1.350 171 H CB 0.102 29.945 29.762 0.136 0.000 1.403 171 H HN 0.228 nan 8.280 nan 0.000 0.533 172 F N 1.284 121.526 119.950 0.486 0.000 2.084 172 F HA -0.144 4.383 4.527 0.000 0.000 0.296 172 F C 1.638 177.583 175.800 0.241 0.000 1.111 172 F CA 1.963 60.205 58.000 0.403 0.000 1.224 172 F CB -0.224 38.895 39.000 0.197 0.000 0.991 172 F HN 0.153 nan 8.300 nan 0.000 0.471 173 D N 0.074 120.682 120.400 0.347 0.000 2.123 173 D HA -0.193 4.447 4.640 0.000 0.000 0.196 173 D C 2.052 178.424 176.300 0.121 0.000 0.992 173 D CA 1.810 55.933 54.000 0.206 0.000 0.833 173 D CB -0.197 40.739 40.800 0.228 0.000 0.954 173 D HN 0.469 nan 8.370 nan 0.000 0.455 174 E N -0.406 119.888 120.200 0.158 0.000 2.106 174 E HA -0.103 4.247 4.350 0.000 0.000 0.192 174 E C 1.798 178.480 176.600 0.136 0.000 0.984 174 E CA 0.316 56.791 56.400 0.123 0.000 0.806 174 E CB 0.073 29.826 29.700 0.088 0.000 0.750 174 E HN 0.166 nan 8.360 nan 0.000 0.458 175 L N 0.726 122.065 121.223 0.194 0.000 2.179 175 L HA -0.042 4.298 4.340 0.000 0.000 0.208 175 L C 2.312 179.170 176.870 -0.021 0.000 1.096 175 L CA 1.200 56.131 54.840 0.153 0.000 0.779 175 L CB -0.100 42.126 42.059 0.278 0.000 0.922 175 L HN -0.076 nan 8.230 nan 0.000 0.443 176 R N -0.549 119.870 120.500 -0.134 0.000 2.075 176 R HA -0.218 4.122 4.340 0.000 0.000 0.232 176 R C 2.149 178.436 176.300 -0.021 0.000 1.126 176 R CA 1.617 57.638 56.100 -0.132 0.000 0.963 176 R CB -0.036 30.137 30.300 -0.213 0.000 0.858 176 R HN 0.338 nan 8.270 nan 0.000 0.435 177 E N -0.302 119.904 120.200 0.011 0.000 2.110 177 E HA -0.119 4.232 4.350 0.000 0.000 0.193 177 E C 1.515 178.133 176.600 0.030 0.000 0.988 177 E CA 2.143 58.564 56.400 0.034 0.000 0.804 177 E CB -0.072 29.659 29.700 0.051 0.000 0.745 177 E HN 0.302 nan 8.360 nan 0.000 0.458 178 T N 0.510 115.087 114.554 0.038 0.000 2.821 178 T HA -0.054 4.296 4.350 0.000 0.000 0.267 178 T C 1.755 176.460 174.700 0.008 0.000 1.046 178 T CA 1.159 63.289 62.100 0.049 0.000 1.139 178 T CB -0.122 68.805 68.868 0.098 0.000 0.871 178 T HN 0.133 nan 8.240 nan 0.000 0.454 179 L N -0.093 121.106 121.223 -0.041 0.000 2.270 179 L HA 0.134 4.474 4.340 0.000 0.000 0.210 179 L C 2.041 178.876 176.870 -0.059 0.000 1.104 179 L CA 0.320 55.100 54.840 -0.101 0.000 0.804 179 L CB -0.347 41.613 42.059 -0.165 0.000 0.937 179 L HN 0.182 nan 8.230 nan 0.000 0.450 180 L N -0.151 121.057 121.223 -0.024 0.000 2.465 180 L HA -0.047 4.294 4.340 0.000 0.000 0.224 180 L C 0.740 177.608 176.870 -0.003 0.000 1.145 180 L CA 0.878 55.714 54.840 -0.008 0.000 0.834 180 L CB -0.674 41.392 42.059 0.012 0.000 0.944 180 L HN 0.146 nan 8.230 nan 0.000 0.451 181 D N -1.296 119.105 120.400 0.002 0.000 2.424 181 D HA 0.111 4.751 4.640 0.000 0.000 0.244 181 D C 1.540 177.844 176.300 0.007 0.000 1.134 181 D CA 0.726 54.733 54.000 0.011 0.000 0.881 181 D CB 1.352 42.166 40.800 0.024 0.000 1.191 181 D HN 0.114 nan 8.370 nan 0.000 0.445 182 G N 2.917 111.723 108.800 0.010 0.000 2.471 182 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 182 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 182 G C 0.937 175.845 174.900 0.014 0.000 1.125 182 G CA 0.554 45.659 45.100 0.008 0.000 0.775 182 G HN 0.519 nan 8.290 nan 0.000 0.548 183 D N -0.297 120.116 120.400 0.021 0.000 2.049 183 D HA 0.057 4.697 4.640 0.000 0.000 0.240 183 D C 1.107 177.431 176.300 0.039 0.000 0.979 183 D CA 0.103 54.120 54.000 0.029 0.000 0.915 183 D CB -0.136 40.684 40.800 0.033 0.000 1.050 183 D HN 0.135 nan 8.370 nan 0.000 0.444 184 I N 0.956 121.560 120.570 0.057 0.000 2.975 184 I HA -0.297 3.873 4.170 0.000 0.000 0.126 184 I C -0.698 175.485 176.117 0.109 0.000 0.909 184 I CA 0.470 61.827 61.300 0.094 0.000 2.776 184 I CB 0.321 38.372 38.000 0.086 0.000 0.761 184 I HN 0.211 nan 8.210 nan 0.000 0.350 185 E N 8.085 128.374 120.200 0.147 0.000 1.944 185 E HA 0.265 4.615 4.350 0.000 0.000 0.272 185 E C -0.156 176.573 176.600 0.215 0.000 1.195 185 E CA -0.303 56.175 56.400 0.130 0.000 0.926 185 E CB 0.483 30.232 29.700 0.082 0.000 1.051 185 E HN 0.382 nan 8.360 nan 0.000 0.404 186 L N 0.000 121.311 121.223 0.147 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.929 54.840 0.148 0.000 0.813 186 L CB 0.000 42.089 42.059 0.051 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502