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 3dy4_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.308 176.300 0.014 0.000 1.140 4 M CA 0.000 55.309 55.300 0.014 0.000 0.988 4 M CB 0.000 32.607 32.600 0.012 0.000 1.302 5 T N 3.341 117.904 114.554 0.015 0.000 0.788 5 T HA -0.153 4.197 4.350 -0.000 0.000 0.746 5 T C -0.654 174.060 174.700 0.024 0.000 0.988 5 T CA 1.274 63.382 62.100 0.014 0.000 3.940 5 T CB -1.191 67.678 68.868 0.002 0.000 2.225 5 T HN 0.631 nan 8.240 nan 0.000 0.384 6 D N 2.748 123.177 120.400 0.047 0.000 2.554 6 D HA -0.075 4.565 4.640 -0.000 0.000 0.251 6 D C 1.222 177.551 176.300 0.048 0.000 1.213 6 D CA 0.312 54.368 54.000 0.093 0.000 0.900 6 D CB 0.471 41.328 40.800 0.095 0.000 1.135 6 D HN 0.539 nan 8.370 nan 0.000 0.522 7 R N 3.536 124.026 120.500 -0.017 0.000 2.427 7 R HA 0.008 4.348 4.340 -0.000 0.000 0.262 7 R C -0.017 176.154 176.300 -0.215 0.000 0.943 7 R CA -0.208 55.814 56.100 -0.130 0.000 1.081 7 R CB 0.254 30.436 30.300 -0.198 0.000 1.166 7 R HN 0.454 nan 8.270 nan 0.000 0.534 8 Y N 2.039 122.334 120.300 -0.008 0.000 2.826 8 Y HA 0.071 4.621 4.550 -0.000 0.000 0.371 8 Y C 0.520 176.414 175.900 -0.010 0.000 1.252 8 Y CA -0.582 57.513 58.100 -0.009 0.000 1.813 8 Y CB 0.084 38.536 38.460 -0.013 0.000 1.913 8 Y HN -0.033 nan 8.280 nan 0.000 0.447 9 S N -0.023 115.714 115.700 0.061 0.000 2.513 9 S HA 0.699 5.169 4.470 -0.000 0.000 0.276 9 S C 0.156 174.781 174.600 0.042 0.000 1.254 9 S CA -0.244 57.982 58.200 0.043 0.000 1.053 9 S CB 1.716 64.923 63.200 0.013 0.000 0.958 9 S HN 0.462 nan 8.310 nan 0.000 0.491 10 I N 0.811 121.210 120.570 -0.286 0.000 1.470 10 I HA 0.007 4.177 4.170 -0.000 0.000 0.273 10 I C -0.643 175.152 176.117 -0.538 0.000 0.627 10 I CA 0.220 61.216 61.300 -0.506 0.000 2.947 10 I CB -0.994 36.475 38.000 -0.884 0.000 1.834 10 I HN 0.686 nan 8.210 nan 0.000 0.490 11 S N 0.637 116.356 115.700 0.032 0.000 2.546 11 S HA 0.688 5.158 4.470 -0.000 0.000 0.272 11 S C -0.146 174.462 174.600 0.013 0.000 1.140 11 S CA -0.557 57.651 58.200 0.013 0.000 0.920 11 S CB 2.142 65.339 63.200 -0.006 0.000 1.083 11 S HN 0.327 nan 8.310 nan 0.000 0.476 12 L N 1.368 122.589 121.223 -0.005 0.000 2.585 12 L HA 0.191 4.531 4.340 -0.000 0.000 0.226 12 L C 0.975 177.820 176.870 -0.041 0.000 1.113 12 L CA 0.479 55.313 54.840 -0.009 0.000 0.876 12 L CB 0.139 42.182 42.059 -0.025 0.000 1.072 12 L HN 0.586 nan 8.230 nan 0.000 0.468 13 T N -1.723 112.789 114.554 -0.071 0.000 2.061 13 T HA 0.409 4.759 4.350 -0.000 0.000 0.190 13 T C 0.453 175.050 174.700 -0.171 0.000 0.781 13 T CA 0.470 62.494 62.100 -0.127 0.000 1.192 13 T CB 0.736 69.518 68.868 -0.143 0.000 2.891 13 T HN 0.367 nan 8.240 nan 0.000 0.450 14 S N 0.186 116.096 115.700 0.350 0.000 3.245 14 S HA -0.184 4.286 4.470 -0.000 0.000 0.631 14 S C -0.854 173.859 174.600 0.188 0.000 2.821 14 S CA 0.071 58.392 58.200 0.202 0.000 3.266 14 S CB -1.595 61.738 63.200 0.222 0.000 0.314 14 S HN 0.557 nan 8.310 nan 0.000 1.621 15 F N 1.456 121.402 119.950 -0.007 0.000 2.574 15 F HA 0.634 5.161 4.527 -0.000 0.000 0.313 15 F C 0.547 176.344 175.800 -0.005 0.000 1.130 15 F CA 0.110 58.105 58.000 -0.008 0.000 0.936 15 F CB 2.368 41.367 39.000 -0.002 0.000 1.219 15 F HN 0.964 nan 8.300 nan 0.000 0.445 16 S N 1.849 117.654 115.700 0.176 0.000 2.672 16 S HA 0.478 4.948 4.470 -0.000 0.000 0.276 16 S C -2.188 172.480 174.600 0.113 0.000 1.207 16 S CA -1.275 56.989 58.200 0.107 0.000 1.002 16 S CB 1.618 64.857 63.200 0.065 0.000 0.998 16 S HN 0.384 nan 8.310 nan 0.000 0.542 17 P HA -0.095 nan 4.420 nan 0.000 0.220 17 P C 1.319 178.648 177.300 0.049 0.000 1.144 17 P CA 1.340 64.472 63.100 0.054 0.000 0.800 17 P CB -0.127 31.598 31.700 0.041 0.000 0.772 18 S N -2.719 113.017 115.700 0.059 0.000 2.603 18 S HA 0.256 4.726 4.470 -0.000 0.000 0.220 18 S C 1.769 176.407 174.600 0.064 0.000 0.967 18 S CA 0.625 58.856 58.200 0.052 0.000 0.920 18 S CB -0.864 62.366 63.200 0.051 0.000 0.773 18 S HN 0.301 nan 8.310 nan 0.000 0.529 19 G N 2.020 110.881 108.800 0.101 0.000 3.909 19 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.218 19 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.218 19 G C 1.009 176.048 174.900 0.232 0.000 1.404 19 G CA 0.759 45.947 45.100 0.147 0.000 0.905 19 G HN 1.478 nan 8.290 nan 0.000 0.589 20 T N 0.849 115.351 114.554 -0.087 0.000 3.437 20 T HA -0.099 4.251 4.350 -0.000 0.000 0.275 20 T C 1.515 176.145 174.700 -0.117 0.000 1.230 20 T CA 2.132 64.186 62.100 -0.077 0.000 2.162 20 T CB -1.012 67.824 68.868 -0.053 0.000 0.785 20 T HN 1.046 nan 8.240 nan 0.000 0.555 21 K N 0.065 120.491 120.400 0.042 0.000 3.328 21 K HA -0.367 3.953 4.320 -0.000 0.000 0.192 21 K C 2.376 178.996 176.600 0.034 0.000 0.851 21 K CA 2.112 58.419 56.287 0.033 0.000 0.751 21 K CB -1.907 30.608 32.500 0.025 0.000 1.790 21 K HN 0.618 nan 8.250 nan 0.000 0.575 22 G N 1.078 109.680 108.800 -0.330 0.000 2.867 22 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.244 22 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.244 22 G C 1.255 175.594 174.900 -0.936 0.000 1.151 22 G CA 1.742 46.431 45.100 -0.684 0.000 0.750 22 G HN 0.356 nan 8.290 nan 0.000 0.652 23 Q N 0.160 119.650 119.800 -0.516 0.000 2.173 23 Q HA -0.105 4.235 4.340 -0.000 0.000 0.208 23 Q C 2.817 178.713 176.000 -0.174 0.000 0.989 23 Q CA 1.268 56.908 55.803 -0.271 0.000 0.872 23 Q CB -0.360 28.307 28.738 -0.120 0.000 0.909 23 Q HN 0.703 nan 8.270 nan 0.000 0.420 24 I N 0.626 121.090 120.570 -0.176 0.000 2.252 24 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 24 I C 1.589 177.681 176.117 -0.042 0.000 1.102 24 I CA 1.023 62.281 61.300 -0.070 0.000 1.385 24 I CB -0.574 37.391 38.000 -0.059 0.000 1.064 24 I HN 0.099 nan 8.210 nan 0.000 0.414 25 D N 0.836 121.161 120.400 -0.126 0.000 2.092 25 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 25 D C 2.173 178.549 176.300 0.126 0.000 0.994 25 D CA 1.580 55.563 54.000 -0.028 0.000 0.828 25 D CB -0.481 40.268 40.800 -0.086 0.000 0.963 25 D HN 0.244 nan 8.370 nan 0.000 0.450 26 Y N 1.308 121.623 120.300 0.026 0.000 2.114 26 Y HA -0.128 4.422 4.550 -0.000 0.000 0.282 26 Y C 2.555 178.475 175.900 0.034 0.000 1.165 26 Y CA 0.348 58.462 58.100 0.024 0.000 1.148 26 Y CB -1.450 37.018 38.460 0.013 0.000 0.972 26 Y HN -0.076 nan 8.280 nan 0.000 0.504 27 A N 0.417 123.349 122.820 0.187 0.000 1.892 27 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 27 A C 2.456 180.118 177.584 0.131 0.000 1.188 27 A CA 1.955 54.074 52.037 0.136 0.000 0.631 27 A CB -1.289 17.775 19.000 0.107 0.000 0.822 27 A HN 0.465 nan 8.150 nan 0.000 0.447 28 L N -0.794 120.502 121.223 0.123 0.000 2.042 28 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 28 L C 2.848 179.782 176.870 0.106 0.000 1.076 28 L CA 1.874 56.783 54.840 0.115 0.000 0.749 28 L CB -0.792 41.331 42.059 0.107 0.000 0.893 28 L HN 0.403 nan 8.230 nan 0.000 0.432 29 T N -0.337 114.289 114.554 0.119 0.000 2.684 29 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 29 T C 1.950 176.695 174.700 0.075 0.000 1.036 29 T CA 1.423 63.580 62.100 0.095 0.000 1.148 29 T CB -0.315 68.615 68.868 0.103 0.000 0.863 29 T HN 0.485 nan 8.240 nan 0.000 0.436 30 A N 0.813 123.685 122.820 0.088 0.000 2.024 30 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 30 A C 2.514 180.144 177.584 0.078 0.000 1.164 30 A CA 1.367 53.450 52.037 0.077 0.000 0.643 30 A CB -0.836 18.218 19.000 0.091 0.000 0.806 30 A HN 0.408 nan 8.150 nan 0.000 0.451 31 V N -0.126 119.839 119.914 0.086 0.000 2.488 31 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 31 V C 2.387 178.506 176.094 0.042 0.000 1.046 31 V CA 1.782 64.129 62.300 0.078 0.000 1.053 31 V CB -0.546 31.334 31.823 0.095 0.000 0.679 31 V HN 0.414 nan 8.190 nan 0.000 0.458 32 K N 0.221 120.646 120.400 0.042 0.000 2.147 32 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 32 K C 2.229 178.835 176.600 0.010 0.000 1.049 32 K CA 1.100 57.401 56.287 0.023 0.000 0.936 32 K CB -0.211 32.307 32.500 0.029 0.000 0.722 32 K HN 0.497 nan 8.250 nan 0.000 0.446 33 Q N -0.112 119.698 119.800 0.017 0.000 2.230 33 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 33 Q C 1.235 177.234 176.000 -0.002 0.000 0.963 33 Q CA 0.529 56.338 55.803 0.009 0.000 0.866 33 Q CB -0.644 28.105 28.738 0.018 0.000 0.931 33 Q HN 0.199 nan 8.270 nan 0.000 0.452 34 G N 0.966 109.764 108.800 -0.004 0.000 2.664 34 G HA2 0.249 4.209 3.960 -0.000 0.000 0.242 34 G HA3 0.249 4.209 3.960 -0.000 0.000 0.242 34 G C -0.044 174.812 174.900 -0.073 0.000 1.225 34 G CA -0.538 44.540 45.100 -0.036 0.000 0.849 34 G HN 0.041 nan 8.290 nan 0.000 0.581 35 V N 0.803 120.650 119.914 -0.111 0.000 2.763 35 V HA 0.064 4.184 4.120 -0.000 0.000 0.306 35 V C 1.232 177.240 176.094 -0.144 0.000 1.059 35 V CA -0.086 62.145 62.300 -0.114 0.000 1.138 35 V CB 0.832 32.580 31.823 -0.125 0.000 0.940 35 V HN 0.810 nan 8.190 nan 0.000 0.489 36 T N 4.413 118.909 114.554 -0.097 0.000 2.932 36 T HA 0.343 4.693 4.350 -0.000 0.000 0.312 36 T C 0.198 174.829 174.700 -0.116 0.000 1.071 36 T CA 0.097 62.142 62.100 -0.091 0.000 1.128 36 T CB 0.459 69.297 68.868 -0.050 0.000 0.984 36 T HN 1.056 nan 8.240 nan 0.000 0.549 37 S N 1.755 117.385 115.700 -0.117 0.000 2.533 37 S HA 0.742 5.212 4.470 -0.000 0.000 0.271 37 S C -1.201 173.346 174.600 -0.088 0.000 1.143 37 S CA -1.157 56.974 58.200 -0.114 0.000 0.891 37 S CB 1.206 64.302 63.200 -0.173 0.000 1.105 37 S HN 0.679 nan 8.310 nan 0.000 0.468 38 L N -1.042 120.142 121.223 -0.065 0.000 2.389 38 L HA 1.121 5.461 4.340 -0.000 0.000 0.249 38 L C -0.157 176.685 176.870 -0.047 0.000 1.083 38 L CA -0.736 54.061 54.840 -0.072 0.000 0.876 38 L CB 1.006 43.028 42.059 -0.063 0.000 1.489 38 L HN 1.111 nan 8.230 nan 0.000 0.412 39 G N 0.299 109.062 108.800 -0.062 0.000 2.731 39 G HA2 0.744 4.704 3.960 -0.000 0.000 0.298 39 G HA3 0.744 4.704 3.960 -0.000 0.000 0.298 39 G C -1.579 173.306 174.900 -0.024 0.000 1.424 39 G CA -0.541 44.546 45.100 -0.021 0.000 1.029 39 G HN 0.653 nan 8.290 nan 0.000 0.518 40 I N 1.254 121.834 120.570 0.017 0.000 2.478 40 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 40 I C -0.372 175.804 176.117 0.099 0.000 1.042 40 I CA -0.860 60.476 61.300 0.061 0.000 1.067 40 I CB 2.456 40.508 38.000 0.086 0.000 1.233 40 I HN 0.398 nan 8.210 nan 0.000 0.431 41 K N 5.241 125.738 120.400 0.162 0.000 2.211 41 K HA 0.767 5.087 4.320 -0.000 0.000 0.275 41 K C -0.526 176.232 176.600 0.263 0.000 1.024 41 K CA -0.172 56.217 56.287 0.169 0.000 0.887 41 K CB 1.624 34.226 32.500 0.169 0.000 1.084 41 K HN 0.800 nan 8.250 nan 0.000 0.463 42 A N 1.977 124.828 122.820 0.052 0.000 2.452 42 A HA 0.307 4.627 4.320 -0.000 0.000 0.285 42 A C 1.025 178.585 177.584 -0.039 0.000 1.209 42 A CA -0.091 51.940 52.037 -0.011 0.000 0.940 42 A CB 0.473 19.410 19.000 -0.105 0.000 1.440 42 A HN 0.865 nan 8.150 nan 0.000 0.480 43 T N -1.701 112.817 114.554 -0.060 0.000 2.985 43 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 43 T C 0.633 175.333 174.700 0.000 0.000 1.076 43 T CA 1.324 63.426 62.100 0.003 0.000 1.135 43 T CB -0.338 68.525 68.868 -0.008 0.000 0.890 43 T HN 0.738 nan 8.240 nan 0.000 0.480 44 N N 1.121 119.727 118.700 -0.156 0.000 2.416 44 N HA 0.442 5.182 4.740 -0.000 0.000 0.267 44 N C 0.323 175.383 175.510 -0.750 0.000 1.294 44 N CA -0.034 52.907 53.050 -0.181 0.000 0.891 44 N CB 0.832 39.296 38.487 -0.038 0.000 1.238 44 N HN 0.646 nan 8.380 nan 0.000 0.508 45 G N -0.822 107.150 108.800 -1.380 0.000 2.320 45 G HA2 0.375 4.335 3.960 -0.000 0.000 0.297 45 G HA3 0.375 4.335 3.960 -0.000 0.000 0.297 45 G C -2.258 172.228 174.900 -0.691 0.000 1.344 45 G CA -0.496 43.789 45.100 -1.359 0.000 0.851 45 G HN 0.070 nan 8.290 nan 0.000 0.567 46 V N -0.929 118.789 119.914 -0.326 0.000 3.078 46 V HA 0.881 5.001 4.120 -0.000 0.000 0.311 46 V C -0.703 175.366 176.094 -0.041 0.000 1.138 46 V CA -0.827 61.425 62.300 -0.080 0.000 1.007 46 V CB 1.865 33.732 31.823 0.073 0.000 1.045 46 V HN 1.522 nan 8.190 nan 0.000 0.432 47 V N 4.696 124.606 119.914 -0.007 0.000 2.760 47 V HA 0.728 4.848 4.120 -0.000 0.000 0.309 47 V C -1.213 174.889 176.094 0.012 0.000 1.077 47 V CA -0.455 61.838 62.300 -0.013 0.000 0.910 47 V CB 1.849 33.656 31.823 -0.026 0.000 1.008 47 V HN 0.827 nan 8.190 nan 0.000 0.424 48 I N 4.397 124.977 120.570 0.016 0.000 2.545 48 I HA 1.044 5.214 4.170 -0.000 0.000 0.292 48 I C -0.361 175.761 176.117 0.008 0.000 1.040 48 I CA -0.686 60.631 61.300 0.030 0.000 1.068 48 I CB 1.868 39.916 38.000 0.080 0.000 1.251 48 I HN 0.847 nan 8.210 nan 0.000 0.424 49 A N 3.414 126.230 122.820 -0.006 0.000 2.606 49 A HA 0.921 5.241 4.320 -0.000 0.000 0.293 49 A C -0.692 176.870 177.584 -0.038 0.000 1.082 49 A CA -0.488 51.536 52.037 -0.022 0.000 0.685 49 A CB 2.156 21.141 19.000 -0.025 0.000 1.284 49 A HN 0.872 nan 8.150 nan 0.000 0.408 50 T N -0.781 113.742 114.554 -0.050 0.000 2.711 50 T HA 0.503 4.853 4.350 -0.000 0.000 0.302 50 T C -1.704 172.958 174.700 -0.064 0.000 1.373 50 T CA -0.265 61.791 62.100 -0.074 0.000 1.000 50 T CB 1.465 70.255 68.868 -0.131 0.000 1.483 50 T HN 0.897 nan 8.240 nan 0.000 0.499 51 E N 1.162 121.324 120.200 -0.064 0.000 2.191 51 E HA 0.387 4.737 4.350 -0.000 0.000 0.278 51 E C -0.807 175.762 176.600 -0.051 0.000 0.972 51 E CA -0.621 55.752 56.400 -0.045 0.000 0.804 51 E CB 0.877 30.573 29.700 -0.007 0.000 1.110 51 E HN 0.381 nan 8.360 nan 0.000 0.394 52 K N 4.092 124.467 120.400 -0.041 0.000 2.184 52 K HA 0.069 4.389 4.320 -0.000 0.000 0.259 52 K C -0.321 176.272 176.600 -0.012 0.000 1.119 52 K CA -0.264 56.010 56.287 -0.023 0.000 0.991 52 K CB 0.343 32.832 32.500 -0.018 0.000 1.522 52 K HN 0.204 nan 8.250 nan 0.000 0.405 53 K N 2.090 122.483 120.400 -0.011 0.000 2.408 53 K HA -0.004 4.316 4.320 -0.000 0.000 0.231 53 K C -0.080 176.525 176.600 0.008 0.000 1.261 53 K CA 0.032 56.318 56.287 -0.002 0.000 1.193 53 K CB -0.469 32.026 32.500 -0.008 0.000 1.431 53 K HN 0.207 nan 8.250 nan 0.000 0.243 54 S N 1.352 117.057 115.700 0.008 0.000 2.784 54 S HA -0.074 4.396 4.470 -0.000 0.000 0.322 54 S C 0.608 175.216 174.600 0.014 0.000 1.234 54 S CA 0.081 58.289 58.200 0.013 0.000 1.064 54 S CB 0.168 63.374 63.200 0.010 0.000 0.787 54 S HN 0.612 nan 8.310 nan 0.000 0.506 55 S N 3.473 119.184 115.700 0.018 0.000 2.650 55 S HA 0.233 4.703 4.470 -0.000 0.000 0.219 55 S C 0.214 174.823 174.600 0.014 0.000 0.960 55 S CA 0.127 58.338 58.200 0.017 0.000 0.925 55 S CB -0.162 63.051 63.200 0.022 0.000 0.775 55 S HN 0.702 nan 8.310 nan 0.000 0.525 56 S N 0.674 116.382 115.700 0.013 0.000 2.604 56 S HA 0.255 4.725 4.470 -0.000 0.000 0.296 56 S C -2.583 172.023 174.600 0.010 0.000 1.097 56 S CA -0.887 57.320 58.200 0.011 0.000 0.883 56 S CB 1.291 64.498 63.200 0.011 0.000 1.081 56 S HN -0.070 nan 8.310 nan 0.000 0.448 57 P HA 0.024 nan 4.420 nan 0.000 0.225 57 P C 1.174 178.478 177.300 0.007 0.000 1.148 57 P CA 0.654 63.758 63.100 0.007 0.000 0.779 57 P CB 0.090 31.794 31.700 0.006 0.000 0.780 58 L N -1.399 119.829 121.223 0.008 0.000 2.509 58 L HA 0.188 4.528 4.340 -0.000 0.000 0.222 58 L C 1.509 178.384 176.870 0.009 0.000 1.123 58 L CA -0.228 54.616 54.840 0.008 0.000 0.856 58 L CB -0.446 41.617 42.059 0.007 0.000 0.985 58 L HN -0.104 nan 8.230 nan 0.000 0.456 59 A N 0.555 123.381 122.820 0.011 0.000 2.346 59 A HA 0.444 4.764 4.320 -0.000 0.000 0.252 59 A C 0.155 177.746 177.584 0.012 0.000 1.089 59 A CA -0.066 51.979 52.037 0.013 0.000 0.797 59 A CB 0.284 19.294 19.000 0.016 0.000 1.047 59 A HN 0.213 nan 8.150 nan 0.000 0.494 60 M N 2.696 122.304 119.600 0.014 0.000 2.158 60 M HA 0.117 4.597 4.480 -0.000 0.000 0.326 60 M C 1.264 177.574 176.300 0.017 0.000 1.014 60 M CA -0.160 55.148 55.300 0.013 0.000 0.961 60 M CB 1.062 33.669 32.600 0.013 0.000 1.327 60 M HN 0.980 nan 8.290 nan 0.000 0.393 61 S N 0.879 116.588 115.700 0.015 0.000 2.432 61 S HA -0.270 4.200 4.470 -0.000 0.000 0.243 61 S C 1.209 175.822 174.600 0.022 0.000 1.069 61 S CA 2.249 60.459 58.200 0.017 0.000 1.047 61 S CB -0.456 62.749 63.200 0.008 0.000 0.854 61 S HN 0.716 nan 8.310 nan 0.000 0.474 62 E N 1.912 122.123 120.200 0.018 0.000 2.072 62 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 62 E C 2.393 179.012 176.600 0.031 0.000 0.985 62 E CA 1.417 57.831 56.400 0.023 0.000 0.801 62 E CB -1.400 28.310 29.700 0.017 0.000 0.750 62 E HN 0.893 nan 8.360 nan 0.000 0.452 63 T N -0.989 113.582 114.554 0.028 0.000 3.026 63 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 63 T C 0.654 175.378 174.700 0.040 0.000 1.149 63 T CA 0.599 62.717 62.100 0.030 0.000 1.088 63 T CB -0.192 68.691 68.868 0.024 0.000 0.857 63 T HN 0.054 nan 8.240 nan 0.000 0.551 64 L N 1.144 122.396 121.223 0.048 0.000 2.372 64 L HA 0.529 4.869 4.340 -0.000 0.000 0.274 64 L C -1.060 175.860 176.870 0.083 0.000 0.988 64 L CA -0.592 54.287 54.840 0.066 0.000 0.833 64 L CB 2.063 44.162 42.059 0.066 0.000 1.236 64 L HN 0.037 nan 8.230 nan 0.000 0.410 65 S N 3.220 118.985 115.700 0.108 0.000 2.449 65 S HA 0.379 4.849 4.470 -0.000 0.000 0.310 65 S C 0.430 175.153 174.600 0.205 0.000 1.096 65 S CA -0.716 57.563 58.200 0.132 0.000 1.095 65 S CB 1.864 65.140 63.200 0.126 0.000 1.007 65 S HN 0.593 nan 8.310 nan 0.000 0.474 66 K N 1.145 121.655 120.400 0.184 0.000 2.361 66 K HA 0.193 4.513 4.320 -0.000 0.000 0.194 66 K C -0.329 176.397 176.600 0.210 0.000 1.032 66 K CA 0.347 56.759 56.287 0.208 0.000 1.048 66 K CB 0.467 33.026 32.500 0.099 0.000 0.842 66 K HN 0.305 nan 8.250 nan 0.000 0.526 67 V N 2.153 122.198 119.914 0.219 0.000 2.293 67 V HA 0.188 4.308 4.120 -0.000 0.000 0.275 67 V C -0.600 175.676 176.094 0.304 0.000 1.021 67 V CA -0.583 61.871 62.300 0.257 0.000 0.815 67 V CB 1.211 33.152 31.823 0.197 0.000 1.025 67 V HN 0.043 nan 8.190 nan 0.000 0.448 68 S N 5.112 120.991 115.700 0.299 0.000 2.509 68 S HA 0.645 5.115 4.470 -0.000 0.000 0.297 68 S C -0.389 174.144 174.600 -0.113 0.000 1.118 68 S CA -0.524 57.747 58.200 0.118 0.000 1.074 68 S CB 1.960 65.195 63.200 0.059 0.000 1.038 68 S HN 0.687 nan 8.310 nan 0.000 0.498 69 L N 4.437 125.412 121.223 -0.413 0.000 2.319 69 L HA 0.371 4.711 4.340 -0.000 0.000 0.280 69 L C 0.161 176.776 176.870 -0.425 0.000 1.099 69 L CA -0.345 53.962 54.840 -0.889 0.000 0.828 69 L CB 0.148 41.560 42.059 -1.077 0.000 1.150 69 L HN 0.752 nan 8.230 nan 0.000 0.442 70 L N 3.369 124.386 121.223 -0.344 0.000 2.262 70 L HA 0.177 4.517 4.340 -0.000 0.000 0.197 70 L C 1.042 177.801 176.870 -0.186 0.000 1.073 70 L CA 0.805 55.527 54.840 -0.197 0.000 0.800 70 L CB -0.177 41.803 42.059 -0.131 0.000 0.987 70 L HN 0.784 nan 8.230 nan 0.000 0.470 71 T N -4.426 109.975 114.554 -0.255 0.000 2.864 71 T HA 0.362 4.712 4.350 -0.000 0.000 0.289 71 T C -2.346 172.102 174.700 -0.420 0.000 1.082 71 T CA -1.710 60.158 62.100 -0.388 0.000 1.009 71 T CB 1.749 70.391 68.868 -0.376 0.000 1.234 71 T HN -0.204 nan 8.240 nan 0.000 0.526 72 P HA 0.146 nan 4.420 nan 0.000 0.239 72 P C -0.106 177.148 177.300 -0.076 0.000 1.184 72 P CA 0.779 63.718 63.100 -0.268 0.000 0.760 72 P CB 0.064 31.607 31.700 -0.263 0.000 0.884 73 D N -0.645 119.704 120.400 -0.085 0.000 2.582 73 D HA 0.274 4.914 4.640 -0.000 0.000 0.246 73 D C 0.435 176.803 176.300 0.114 0.000 1.334 73 D CA 0.061 54.106 54.000 0.076 0.000 0.805 73 D CB 1.142 41.997 40.800 0.091 0.000 1.087 73 D HN 0.253 nan 8.370 nan 0.000 0.499 74 I N 0.698 121.287 120.570 0.032 0.000 2.534 74 I HA 0.498 4.668 4.170 -0.000 0.000 0.288 74 I C 0.153 176.277 176.117 0.011 0.000 1.077 74 I CA -0.905 60.433 61.300 0.064 0.000 1.051 74 I CB 2.396 40.393 38.000 -0.005 0.000 1.234 74 I HN -0.200 nan 8.210 nan 0.000 0.425 75 G N 3.690 112.610 108.800 0.201 0.000 2.537 75 G HA2 0.871 4.831 3.960 -0.000 0.000 0.308 75 G HA3 0.871 4.831 3.960 -0.000 0.000 0.308 75 G C -1.477 173.551 174.900 0.212 0.000 1.237 75 G CA -0.635 44.613 45.100 0.246 0.000 0.968 75 G HN 0.790 nan 8.290 nan 0.000 0.481 76 A N -0.554 122.398 122.820 0.219 0.000 2.515 76 A HA 0.860 5.180 4.320 -0.000 0.000 0.298 76 A C -1.340 176.436 177.584 0.321 0.000 1.059 76 A CA -0.721 51.464 52.037 0.246 0.000 0.698 76 A CB 2.125 21.250 19.000 0.209 0.000 1.289 76 A HN 1.819 nan 8.150 nan 0.000 0.404 77 V N 1.681 121.757 119.914 0.270 0.000 3.114 77 V HA 0.881 5.001 4.120 -0.000 0.000 0.308 77 V C -1.669 174.492 176.094 0.112 0.000 1.168 77 V CA -0.469 61.925 62.300 0.156 0.000 1.015 77 V CB 2.357 34.226 31.823 0.076 0.000 1.050 77 V HN 1.679 nan 8.190 nan 0.000 0.433 78 Y N 1.434 121.549 120.300 -0.308 0.000 2.818 78 Y HA 0.908 5.458 4.550 -0.000 0.000 0.322 78 Y C -0.871 174.921 175.900 -0.180 0.000 1.323 78 Y CA -1.347 56.605 58.100 -0.245 0.000 1.090 78 Y CB 1.564 39.775 38.460 -0.414 0.000 1.328 78 Y HN 0.484 nan 8.280 nan 0.000 0.482 79 S N 0.211 115.706 115.700 -0.341 0.000 2.603 79 S HA 0.734 5.204 4.470 -0.000 0.000 0.274 79 S C -0.270 174.339 174.600 0.015 0.000 1.168 79 S CA -0.108 57.881 58.200 -0.353 0.000 0.963 79 S CB 1.105 64.203 63.200 -0.171 0.000 1.078 79 S HN 1.770 nan 8.310 nan 0.000 0.477 80 G N 2.784 111.612 108.800 0.047 0.000 2.250 80 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.196 80 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.196 80 G C -1.189 173.903 174.900 0.321 0.000 1.308 80 G CA -0.924 44.294 45.100 0.196 0.000 1.207 80 G HN 0.619 nan 8.290 nan 0.000 0.505 81 M N 2.650 122.418 119.600 0.280 0.000 2.266 81 M HA 0.363 4.843 4.480 -0.000 0.000 0.340 81 M C 1.786 178.190 176.300 0.173 0.000 1.486 81 M CA 0.599 56.029 55.300 0.217 0.000 1.209 81 M CB 0.855 33.542 32.600 0.146 0.000 1.714 81 M HN 0.872 nan 8.290 nan 0.000 0.459 82 G N 4.252 113.168 108.800 0.194 0.000 2.553 82 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 82 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 82 G C -1.027 173.871 174.900 -0.005 0.000 1.195 82 G CA 0.874 45.990 45.100 0.027 0.000 0.779 82 G HN 0.513 nan 8.290 nan 0.000 0.577 83 P HA -0.066 nan 4.420 nan 0.000 0.215 83 P C 1.181 178.511 177.300 0.050 0.000 1.157 83 P CA 1.587 64.709 63.100 0.037 0.000 0.874 83 P CB -0.025 31.697 31.700 0.037 0.000 0.790 84 D N -1.959 118.498 120.400 0.095 0.000 2.092 84 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 84 D C 1.864 178.255 176.300 0.152 0.000 0.994 84 D CA 1.198 55.329 54.000 0.218 0.000 0.828 84 D CB -1.211 39.778 40.800 0.316 0.000 0.963 84 D HN 0.224 nan 8.370 nan 0.000 0.450 85 Y N 1.491 121.697 120.300 -0.157 0.000 2.207 85 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 85 Y C 2.391 178.146 175.900 -0.241 0.000 1.156 85 Y CA 1.801 59.704 58.100 -0.329 0.000 1.182 85 Y CB -0.105 37.817 38.460 -0.896 0.000 0.979 85 Y HN -0.172 nan 8.280 nan 0.000 0.521 86 R N 0.219 120.585 120.500 -0.223 0.000 2.070 86 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 86 R C 2.380 178.543 176.300 -0.228 0.000 1.137 86 R CA 2.461 58.411 56.100 -0.251 0.000 0.945 86 R CB -0.735 29.523 30.300 -0.071 0.000 0.845 86 R HN 0.459 nan 8.270 nan 0.000 0.430 87 V N -0.814 119.039 119.914 -0.101 0.000 2.407 87 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 87 V C 2.153 178.178 176.094 -0.116 0.000 1.055 87 V CA 1.580 63.847 62.300 -0.056 0.000 1.049 87 V CB -0.642 31.214 31.823 0.055 0.000 0.662 87 V HN 0.285 nan 8.190 nan 0.000 0.455 88 L N -0.124 120.983 121.223 -0.194 0.000 2.083 88 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 88 L C 2.694 179.364 176.870 -0.334 0.000 1.083 88 L CA 1.553 56.194 54.840 -0.333 0.000 0.752 88 L CB -0.474 41.303 42.059 -0.471 0.000 0.899 88 L HN 0.278 nan 8.230 nan 0.000 0.433 89 V N -0.547 119.103 119.914 -0.440 0.000 2.427 89 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 89 V C 2.019 177.968 176.094 -0.242 0.000 1.051 89 V CA 1.694 63.752 62.300 -0.405 0.000 1.048 89 V CB -0.450 31.041 31.823 -0.554 0.000 0.666 89 V HN 0.445 nan 8.190 nan 0.000 0.456 90 D N 0.021 120.302 120.400 -0.198 0.000 2.123 90 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 90 D C 2.247 178.481 176.300 -0.110 0.000 0.976 90 D CA 1.034 54.955 54.000 -0.133 0.000 0.831 90 D CB -0.084 40.654 40.800 -0.102 0.000 0.974 90 D HN 0.414 nan 8.370 nan 0.000 0.469 91 K N 0.611 120.945 120.400 -0.109 0.000 2.057 91 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 91 K C 2.340 178.888 176.600 -0.088 0.000 1.049 91 K CA 0.886 57.123 56.287 -0.084 0.000 0.931 91 K CB -0.008 32.444 32.500 -0.081 0.000 0.714 91 K HN -0.086 nan 8.250 nan 0.000 0.440 92 S N 0.867 116.492 115.700 -0.125 0.000 2.356 92 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 92 S C 1.862 176.426 174.600 -0.060 0.000 1.032 92 S CA 1.207 59.341 58.200 -0.109 0.000 1.005 92 S CB -0.146 62.966 63.200 -0.147 0.000 0.867 92 S HN 0.269 nan 8.310 nan 0.000 0.449 93 R N 1.003 121.460 120.500 -0.071 0.000 2.120 93 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 93 R C 2.418 178.731 176.300 0.022 0.000 1.123 93 R CA 1.229 57.314 56.100 -0.025 0.000 0.975 93 R CB -0.143 30.111 30.300 -0.076 0.000 0.866 93 R HN 0.320 nan 8.270 nan 0.000 0.446 94 K N 0.511 120.894 120.400 -0.029 0.000 2.044 94 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 94 K C 1.971 178.608 176.600 0.061 0.000 1.049 94 K CA 0.877 57.150 56.287 -0.023 0.000 0.945 94 K CB -0.094 32.377 32.500 -0.048 0.000 0.724 94 K HN 0.017 nan 8.250 nan 0.000 0.440 95 V N 1.345 121.280 119.914 0.035 0.000 2.568 95 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 95 V C 2.084 178.236 176.094 0.097 0.000 1.072 95 V CA 2.029 64.357 62.300 0.046 0.000 1.084 95 V CB -0.411 31.413 31.823 0.002 0.000 0.676 95 V HN 0.475 nan 8.190 nan 0.000 0.469 96 A N -1.524 121.371 122.820 0.124 0.000 2.019 96 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 96 A C 1.854 179.553 177.584 0.191 0.000 1.164 96 A CA 2.089 54.216 52.037 0.150 0.000 0.644 96 A CB -0.620 18.481 19.000 0.167 0.000 0.805 96 A HN 0.761 nan 8.150 nan 0.000 0.449 97 H N -0.713 118.405 119.070 0.081 0.000 2.316 97 H HA -0.009 4.547 4.556 -0.000 0.000 0.314 97 H C 2.703 178.052 175.328 0.034 0.000 1.057 97 H CA 2.161 58.243 56.048 0.057 0.000 1.402 97 H CB -0.687 29.096 29.762 0.036 0.000 1.443 97 H HN 0.552 nan 8.280 nan 0.000 0.559 98 T N -1.650 113.002 114.554 0.164 0.000 2.699 98 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 98 T C 1.802 176.525 174.700 0.038 0.000 1.036 98 T CA 1.777 63.919 62.100 0.070 0.000 1.147 98 T CB -0.497 68.397 68.868 0.043 0.000 0.862 98 T HN 0.132 nan 8.240 nan 0.000 0.446 99 S N -0.662 115.082 115.700 0.073 0.000 2.557 99 S HA 0.394 4.864 4.470 -0.000 0.000 0.223 99 S C 0.223 174.910 174.600 0.144 0.000 0.969 99 S CA -0.574 57.668 58.200 0.071 0.000 0.927 99 S CB -0.051 63.198 63.200 0.081 0.000 0.806 99 S HN 0.662 nan 8.310 nan 0.000 0.489 100 Y N 0.718 121.017 120.300 -0.001 0.000 3.267 100 Y HA 0.295 4.845 4.550 -0.000 0.000 0.156 100 Y C 1.650 177.543 175.900 -0.013 0.000 0.922 100 Y CA -0.026 58.108 58.100 0.055 0.000 1.867 100 Y CB -0.183 38.327 38.460 0.083 0.000 1.383 100 Y HN -0.100 nan 8.280 nan 0.000 0.284 101 K N 0.994 121.487 120.400 0.155 0.000 2.160 101 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 101 K C 1.022 177.544 176.600 -0.130 0.000 1.047 101 K CA 1.572 57.800 56.287 -0.099 0.000 0.930 101 K CB -0.117 32.102 32.500 -0.469 0.000 0.720 101 K HN 0.246 nan 8.250 nan 0.000 0.450 102 R N 0.277 120.721 120.500 -0.094 0.000 2.391 102 R HA -0.031 4.309 4.340 -0.000 0.000 0.225 102 R C 0.413 176.611 176.300 -0.171 0.000 1.079 102 R CA -0.068 55.973 56.100 -0.098 0.000 1.147 102 R CB -0.234 30.038 30.300 -0.046 0.000 1.103 102 R HN 0.277 nan 8.270 nan 0.000 0.499 103 Y N 0.602 120.747 120.300 -0.258 0.000 2.415 103 Y HA -0.323 4.227 4.550 -0.000 0.000 0.258 103 Y C 1.948 177.766 175.900 -0.137 0.000 1.265 103 Y CA 1.500 59.462 58.100 -0.229 0.000 1.503 103 Y CB -0.894 37.345 38.460 -0.368 0.000 0.965 103 Y HN 0.475 nan 8.280 nan 0.000 0.624 104 G N -0.031 108.760 108.800 -0.015 0.000 2.160 104 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 104 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 104 G C -0.153 174.715 174.900 -0.053 0.000 1.008 104 G CA 0.390 45.460 45.100 -0.050 0.000 0.724 104 G HN 0.605 nan 8.290 nan 0.000 0.514 105 E N -1.183 119.010 120.200 -0.011 0.000 2.392 105 E HA 0.555 4.905 4.350 -0.000 0.000 0.279 105 E C -0.925 175.689 176.600 0.023 0.000 0.964 105 E CA -1.405 54.990 56.400 -0.009 0.000 0.777 105 E CB 1.045 30.814 29.700 0.116 0.000 1.249 105 E HN 0.102 nan 8.360 nan 0.000 0.449 106 Y N 1.434 121.773 120.300 0.065 0.000 2.480 106 Y HA 0.156 4.706 4.550 -0.000 0.000 0.338 106 Y C -1.629 174.143 175.900 -0.212 0.000 1.220 106 Y CA -1.211 56.865 58.100 -0.040 0.000 1.430 106 Y CB 0.127 38.545 38.460 -0.069 0.000 1.311 106 Y HN 0.343 nan 8.280 nan 0.000 0.575 107 P HA 0.069 nan 4.420 nan 0.000 0.272 107 P C -2.656 174.357 177.300 -0.479 0.000 1.223 107 P CA -1.332 61.119 63.100 -1.082 0.000 0.784 107 P CB 0.514 31.692 31.700 -0.870 0.000 0.923 108 P HA 0.070 nan 4.420 nan 0.000 0.282 108 P C 0.878 178.080 177.300 -0.164 0.000 1.249 108 P CA -0.068 62.916 63.100 -0.194 0.000 0.806 108 P CB 0.420 32.039 31.700 -0.135 0.000 0.984 109 T N 2.624 117.134 114.554 -0.073 0.000 2.594 109 T HA -0.274 4.076 4.350 -0.000 0.000 0.266 109 T C 1.663 176.250 174.700 -0.188 0.000 1.070 109 T CA 2.682 64.755 62.100 -0.045 0.000 1.166 109 T CB -0.791 68.151 68.868 0.124 0.000 0.862 109 T HN 0.619 nan 8.240 nan 0.000 0.436 110 K N 1.588 121.875 120.400 -0.188 0.000 2.074 110 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 110 K C 2.341 178.743 176.600 -0.330 0.000 1.048 110 K CA 1.551 57.602 56.287 -0.393 0.000 0.926 110 K CB -0.732 31.705 32.500 -0.105 0.000 0.713 110 K HN 0.310 nan 8.250 nan 0.000 0.444 111 L N 0.473 121.567 121.223 -0.215 0.000 2.056 111 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 111 L C 2.640 179.379 176.870 -0.218 0.000 1.078 111 L CA 0.513 55.244 54.840 -0.181 0.000 0.749 111 L CB -0.534 41.446 42.059 -0.133 0.000 0.901 111 L HN 0.178 nan 8.230 nan 0.000 0.433 112 L N -0.151 120.931 121.223 -0.235 0.000 2.017 112 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 112 L C 2.435 179.151 176.870 -0.257 0.000 1.073 112 L CA 1.638 56.357 54.840 -0.201 0.000 0.745 112 L CB -0.537 41.422 42.059 -0.166 0.000 0.894 112 L HN -0.093 nan 8.230 nan 0.000 0.432 113 V N -0.990 118.715 119.914 -0.347 0.000 2.380 113 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 113 V C 2.799 178.495 176.094 -0.663 0.000 1.063 113 V CA 1.948 63.960 62.300 -0.480 0.000 1.055 113 V CB -0.823 30.595 31.823 -0.675 0.000 0.657 113 V HN 0.628 nan 8.190 nan 0.000 0.455 114 S N -1.159 114.152 115.700 -0.648 0.000 2.368 114 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 114 S C 2.016 176.421 174.600 -0.325 0.000 1.029 114 S CA 1.244 59.086 58.200 -0.597 0.000 0.988 114 S CB -0.200 62.812 63.200 -0.315 0.000 0.838 114 S HN 0.620 nan 8.310 nan 0.000 0.462 115 E N 0.839 120.901 120.200 -0.230 0.000 2.051 115 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 115 E C 2.292 178.797 176.600 -0.158 0.000 0.991 115 E CA 1.140 57.456 56.400 -0.140 0.000 0.799 115 E CB -0.735 28.910 29.700 -0.092 0.000 0.748 115 E HN 0.431 nan 8.360 nan 0.000 0.449 116 V N 1.876 121.667 119.914 -0.204 0.000 2.287 116 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 116 V C 2.526 178.495 176.094 -0.207 0.000 1.053 116 V CA 1.937 64.112 62.300 -0.207 0.000 1.027 116 V CB -1.056 30.637 31.823 -0.216 0.000 0.646 116 V HN 0.245 nan 8.190 nan 0.000 0.447 117 A N -0.157 122.511 122.820 -0.252 0.000 1.908 117 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 117 A C 2.375 179.902 177.584 -0.094 0.000 1.181 117 A CA 2.366 54.289 52.037 -0.190 0.000 0.627 117 A CB -0.548 18.270 19.000 -0.303 0.000 0.818 117 A HN 0.555 nan 8.150 nan 0.000 0.445 118 K N -0.279 120.064 120.400 -0.095 0.000 2.057 118 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 118 K C 1.866 178.457 176.600 -0.014 0.000 1.049 118 K CA 1.606 57.872 56.287 -0.035 0.000 0.931 118 K CB -0.338 32.142 32.500 -0.034 0.000 0.714 118 K HN 0.508 nan 8.250 nan 0.000 0.440 119 I N 0.895 121.441 120.570 -0.040 0.000 2.194 119 I HA -0.351 3.819 4.170 -0.000 0.000 0.246 119 I C 2.495 178.654 176.117 0.070 0.000 1.093 119 I CA 1.526 62.824 61.300 -0.004 0.000 1.355 119 I CB -0.174 37.780 38.000 -0.076 0.000 1.046 119 I HN 0.299 nan 8.210 nan 0.000 0.413 120 M N -0.556 119.043 119.600 -0.001 0.000 2.099 120 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 120 M C 2.408 178.788 176.300 0.133 0.000 1.067 120 M CA 1.480 56.848 55.300 0.113 0.000 1.124 120 M CB -0.528 32.072 32.600 0.000 0.000 1.353 120 M HN 0.221 nan 8.290 nan 0.000 0.410 121 Q N 1.330 121.170 119.800 0.067 0.000 2.112 121 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 121 Q C 1.525 177.560 176.000 0.059 0.000 0.987 121 Q CA 1.989 57.828 55.803 0.059 0.000 0.858 121 Q CB -0.209 28.556 28.738 0.045 0.000 0.905 121 Q HN 0.610 nan 8.270 nan 0.000 0.420 122 E N -0.193 120.046 120.200 0.065 0.000 2.110 122 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 122 E C 1.634 178.266 176.600 0.053 0.000 0.988 122 E CA 0.942 57.375 56.400 0.055 0.000 0.804 122 E CB -0.153 29.580 29.700 0.055 0.000 0.745 122 E HN 0.427 nan 8.360 nan 0.000 0.458 123 A N 0.502 123.377 122.820 0.092 0.000 2.239 123 A HA -0.047 4.273 4.320 -0.000 0.000 0.209 123 A C 1.852 179.439 177.584 0.005 0.000 1.171 123 A CA 0.916 52.975 52.037 0.037 0.000 0.768 123 A CB -0.193 18.837 19.000 0.050 0.000 0.790 123 A HN 0.082 nan 8.150 nan 0.000 0.478 124 T N -1.764 112.801 114.554 0.019 0.000 3.001 124 T HA 0.125 4.475 4.350 -0.000 0.000 0.251 124 T C 1.578 176.254 174.700 -0.040 0.000 1.040 124 T CA 0.971 63.062 62.100 -0.014 0.000 0.985 124 T CB 0.213 69.082 68.868 0.003 0.000 1.011 124 T HN 0.668 nan 8.240 nan 0.000 0.509 125 Q N -0.258 119.532 119.800 -0.017 0.000 2.237 125 Q HA 0.272 4.612 4.340 -0.000 0.000 0.254 125 Q C 0.094 176.092 176.000 -0.003 0.000 0.771 125 Q CA -0.026 55.767 55.803 -0.016 0.000 0.958 125 Q CB 0.788 29.527 28.738 0.002 0.000 1.202 125 Q HN 0.211 nan 8.270 nan 0.000 0.492 126 S N 0.771 116.473 115.700 0.003 0.000 2.569 126 S HA 0.296 4.766 4.470 -0.000 0.000 0.274 126 S C 0.453 175.057 174.600 0.006 0.000 1.353 126 S CA 0.152 58.357 58.200 0.008 0.000 1.023 126 S CB 0.761 63.966 63.200 0.008 0.000 0.876 126 S HN 0.437 nan 8.310 nan 0.000 0.540 127 G N -0.123 108.688 108.800 0.018 0.000 2.544 127 G HA2 0.429 4.389 3.960 -0.000 0.000 0.242 127 G HA3 0.429 4.389 3.960 -0.000 0.000 0.242 127 G C 0.987 175.910 174.900 0.038 0.000 1.247 127 G CA -0.206 44.914 45.100 0.035 0.000 0.840 127 G HN 1.482 nan 8.290 nan 0.000 0.578 128 G N -1.082 107.759 108.800 0.068 0.000 2.379 128 G HA2 0.113 4.073 3.960 -0.000 0.000 0.297 128 G HA3 0.113 4.073 3.960 -0.000 0.000 0.297 128 G C 0.289 175.145 174.900 -0.073 0.000 1.004 128 G CA 1.166 46.290 45.100 0.040 0.000 0.921 128 G HN 2.036 nan 8.290 nan 0.000 0.511 129 V N -4.089 115.779 119.914 -0.076 0.000 3.181 129 V HA 0.992 5.112 4.120 -0.000 0.000 0.308 129 V C -0.179 175.845 176.094 -0.116 0.000 1.214 129 V CA -0.971 61.259 62.300 -0.117 0.000 1.053 129 V CB 1.906 33.658 31.823 -0.118 0.000 1.069 129 V HN 0.979 nan 8.190 nan 0.000 0.441 130 R N 0.582 120.993 120.500 -0.148 0.000 2.778 130 R HA 0.814 5.154 4.340 -0.000 0.000 0.277 130 R C -2.973 173.236 176.300 -0.151 0.000 0.977 130 R CA -1.828 54.199 56.100 -0.121 0.000 0.950 130 R CB 1.561 31.799 30.300 -0.104 0.000 1.165 130 R HN 0.520 nan 8.270 nan 0.000 0.474 131 P HA 0.001 nan 4.420 nan 0.000 0.271 131 P C -0.974 176.304 177.300 -0.036 0.000 1.233 131 P CA -0.057 63.031 63.100 -0.021 0.000 0.789 131 P CB 0.284 32.001 31.700 0.029 0.000 0.951 132 F N 0.037 119.997 119.950 0.016 0.000 2.456 132 F HA 0.285 4.812 4.527 -0.000 0.000 0.358 132 F C 1.767 177.597 175.800 0.051 0.000 1.095 132 F CA 0.481 58.497 58.000 0.027 0.000 1.216 132 F CB 0.195 39.211 39.000 0.026 0.000 1.125 132 F HN 0.276 nan 8.300 nan 0.000 0.549 133 G N 3.219 112.151 108.800 0.221 0.000 3.574 133 G HA2 0.418 4.378 3.960 -0.000 0.000 0.262 133 G HA3 0.418 4.378 3.960 -0.000 0.000 0.262 133 G C -0.633 174.393 174.900 0.210 0.000 1.231 133 G CA 0.118 45.325 45.100 0.177 0.000 1.608 133 G HN 0.601 nan 8.290 nan 0.000 0.628 134 V N -3.413 116.643 119.914 0.237 0.000 3.188 134 V HA 0.901 5.021 4.120 -0.000 0.000 0.305 134 V C -0.860 175.355 176.094 0.201 0.000 1.232 134 V CA -0.926 61.520 62.300 0.244 0.000 1.043 134 V CB 2.017 34.010 31.823 0.283 0.000 1.068 134 V HN 0.009 nan 8.190 nan 0.000 0.439 135 S N 2.055 117.876 115.700 0.203 0.000 2.536 135 S HA 0.866 5.336 4.470 -0.000 0.000 0.287 135 S C -0.819 173.893 174.600 0.188 0.000 1.101 135 S CA -0.641 57.661 58.200 0.170 0.000 0.950 135 S CB 1.346 64.636 63.200 0.150 0.000 1.056 135 S HN 0.788 nan 8.310 nan 0.000 0.481 136 L N 2.726 124.054 121.223 0.174 0.000 2.319 136 L HA 0.679 5.019 4.340 -0.000 0.000 0.267 136 L C -1.029 175.947 176.870 0.176 0.000 1.011 136 L CA -0.912 54.044 54.840 0.194 0.000 0.818 136 L CB 1.223 43.392 42.059 0.184 0.000 1.316 136 L HN 0.362 nan 8.230 nan 0.000 0.432 137 L N 3.107 124.433 121.223 0.172 0.000 2.377 137 L HA 0.530 4.870 4.340 -0.000 0.000 0.270 137 L C -0.873 176.111 176.870 0.189 0.000 0.991 137 L CA -0.202 54.738 54.840 0.167 0.000 0.851 137 L CB 1.788 43.905 42.059 0.097 0.000 1.218 137 L HN 0.465 nan 8.230 nan 0.000 0.420 138 I N 2.877 123.579 120.570 0.221 0.000 2.377 138 I HA 0.633 4.803 4.170 -0.000 0.000 0.293 138 I C 0.174 176.444 176.117 0.254 0.000 0.987 138 I CA -0.364 61.062 61.300 0.211 0.000 1.185 138 I CB 1.956 40.051 38.000 0.158 0.000 1.341 138 I HN 0.576 nan 8.210 nan 0.000 0.455 139 A N 4.571 127.532 122.820 0.235 0.000 2.356 139 A HA 0.937 5.257 4.320 -0.000 0.000 0.310 139 A C -0.248 177.497 177.584 0.268 0.000 1.075 139 A CA -0.373 51.815 52.037 0.252 0.000 0.746 139 A CB 1.542 20.671 19.000 0.214 0.000 1.221 139 A HN 0.865 nan 8.150 nan 0.000 0.443 140 G N 0.444 109.419 108.800 0.292 0.000 2.749 140 G HA2 0.644 4.604 3.960 -0.000 0.000 0.300 140 G HA3 0.644 4.604 3.960 -0.000 0.000 0.300 140 G C -1.591 173.506 174.900 0.328 0.000 1.352 140 G CA -0.329 44.937 45.100 0.277 0.000 0.789 140 G HN 1.179 nan 8.290 nan 0.000 0.509 141 H N 0.026 119.150 119.070 0.091 0.000 3.038 141 H HA 0.541 5.097 4.556 -0.000 0.000 0.362 141 H C -2.004 173.281 175.328 -0.072 0.000 1.167 141 H CA -0.324 55.680 56.048 -0.073 0.000 1.197 141 H CB 2.478 32.033 29.762 -0.345 0.000 1.840 141 H HN 0.743 nan 8.280 nan 0.000 0.540 142 D N 1.872 121.847 120.400 -0.708 0.000 2.857 142 D HA 0.096 4.736 4.640 -0.000 0.000 0.227 142 D C 0.761 176.739 176.300 -0.537 0.000 1.192 142 D CA -0.799 52.966 54.000 -0.392 0.000 0.857 142 D CB 1.705 42.432 40.800 -0.122 0.000 1.645 142 D HN 0.556 nan 8.370 nan 0.000 0.482 143 E N 0.515 120.577 120.200 -0.230 0.000 2.208 143 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 143 E C 0.316 176.694 176.600 -0.369 0.000 1.014 143 E CA 1.504 57.761 56.400 -0.238 0.000 0.819 143 E CB -0.021 29.586 29.700 -0.155 0.000 0.735 143 E HN 0.601 nan 8.360 nan 0.000 0.469 144 F N -0.589 119.274 119.950 -0.146 0.000 2.717 144 F HA 0.181 4.708 4.527 -0.000 0.000 0.295 144 F C 1.707 177.449 175.800 -0.096 0.000 1.117 144 F CA 0.101 58.044 58.000 -0.095 0.000 1.361 144 F CB 0.381 39.344 39.000 -0.061 0.000 1.112 144 F HN -0.037 nan 8.300 nan 0.000 0.594 145 N N -0.378 118.325 118.700 0.003 0.000 2.184 145 N HA 0.220 4.960 4.740 -0.000 0.000 0.206 145 N C 1.313 176.773 175.510 -0.083 0.000 1.151 145 N CA 0.875 53.922 53.050 -0.005 0.000 0.878 145 N CB 0.898 39.407 38.487 0.037 0.000 1.014 145 N HN 0.304 nan 8.380 nan 0.000 0.512 146 G N 1.617 110.248 108.800 -0.281 0.000 2.550 146 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.277 146 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.277 146 G C -0.288 174.441 174.900 -0.284 0.000 1.190 146 G CA -0.120 44.781 45.100 -0.331 0.000 0.971 146 G HN 0.197 nan 8.290 nan 0.000 0.559 147 F N -0.241 119.824 119.950 0.191 0.000 2.380 147 F HA 0.799 5.326 4.527 -0.000 0.000 0.319 147 F C 0.581 176.461 175.800 0.134 0.000 1.113 147 F CA -0.092 58.033 58.000 0.208 0.000 1.056 147 F CB 1.630 40.749 39.000 0.198 0.000 1.289 147 F HN 0.630 nan 8.300 nan 0.000 0.515 148 L N 1.491 122.725 121.223 0.018 0.000 2.666 148 L HA 0.457 4.797 4.340 -0.000 0.000 0.259 148 L C -2.263 174.585 176.870 -0.036 0.000 0.919 148 L CA -0.579 54.317 54.840 0.093 0.000 0.927 148 L CB 1.057 43.181 42.059 0.108 0.000 1.423 148 L HN 0.528 nan 8.230 nan 0.000 0.426 149 Y N 2.185 122.634 120.300 0.248 0.000 2.576 149 Y HA 0.707 5.257 4.550 -0.000 0.000 0.346 149 Y C -0.522 175.576 175.900 0.329 0.000 1.018 149 Y CA -0.445 57.835 58.100 0.300 0.000 1.050 149 Y CB 2.218 40.806 38.460 0.213 0.000 1.280 149 Y HN 0.645 nan 8.280 nan 0.000 0.474 150 Q N 1.675 121.834 119.800 0.599 0.000 2.337 150 Q HA 0.723 5.063 4.340 -0.000 0.000 0.270 150 Q C -2.152 174.018 176.000 0.284 0.000 1.043 150 Q CA -0.789 55.297 55.803 0.472 0.000 0.794 150 Q CB 2.037 31.204 28.738 0.714 0.000 1.281 150 Q HN 0.592 nan 8.270 nan 0.000 0.446 151 V N 3.436 123.460 119.914 0.183 0.000 2.487 151 V HA 0.382 4.502 4.120 -0.000 0.000 0.298 151 V C -0.702 175.448 176.094 0.093 0.000 1.028 151 V CA -0.854 61.488 62.300 0.070 0.000 0.860 151 V CB 1.791 33.620 31.823 0.010 0.000 0.991 151 V HN 0.780 nan 8.190 nan 0.000 0.427 152 D N 5.104 125.547 120.400 0.072 0.000 2.326 152 D HA 0.410 5.050 4.640 -0.000 0.000 0.251 152 D C -1.753 174.610 176.300 0.105 0.000 1.023 152 D CA -1.994 52.084 54.000 0.129 0.000 0.966 152 D CB 1.833 42.749 40.800 0.192 0.000 1.156 152 D HN 0.182 nan 8.370 nan 0.000 0.494 153 P HA -0.152 nan 4.420 nan 0.000 0.222 153 P C 1.014 178.379 177.300 0.109 0.000 1.142 153 P CA 1.271 64.453 63.100 0.136 0.000 0.788 153 P CB 0.197 31.980 31.700 0.137 0.000 0.767 154 S N -2.616 113.139 115.700 0.092 0.000 2.478 154 S HA 0.216 4.686 4.470 -0.000 0.000 0.222 154 S C 1.722 176.362 174.600 0.066 0.000 1.008 154 S CA 0.762 59.005 58.200 0.071 0.000 0.928 154 S CB -0.796 62.451 63.200 0.079 0.000 0.781 154 S HN 0.262 nan 8.310 nan 0.000 0.518 155 G N 0.285 109.122 108.800 0.062 0.000 2.184 155 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.206 155 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.206 155 G C 0.087 175.031 174.900 0.073 0.000 0.995 155 G CA -0.011 45.120 45.100 0.052 0.000 0.651 155 G HN 0.588 nan 8.290 nan 0.000 0.511 156 S N 0.097 115.815 115.700 0.029 0.000 2.592 156 S HA 0.717 5.187 4.470 -0.000 0.000 0.271 156 S C -0.267 174.154 174.600 -0.298 0.000 1.326 156 S CA 0.373 58.521 58.200 -0.087 0.000 1.024 156 S CB 0.688 63.855 63.200 -0.054 0.000 0.921 156 S HN 1.084 nan 8.310 nan 0.000 0.527 157 Y N -0.459 119.398 120.300 -0.739 0.000 2.597 157 Y HA 0.815 5.365 4.550 -0.000 0.000 0.340 157 Y C -1.569 173.825 175.900 -0.843 0.000 1.097 157 Y CA -1.764 55.829 58.100 -0.846 0.000 1.037 157 Y CB 0.929 39.215 38.460 -0.291 0.000 1.305 157 Y HN 0.494 nan 8.280 nan 0.000 0.463 158 F N 0.030 120.121 119.950 0.235 0.000 2.641 158 F HA 0.720 5.247 4.527 -0.000 0.000 0.308 158 F C -3.113 172.664 175.800 -0.040 0.000 1.105 158 F CA -2.902 55.086 58.000 -0.020 0.000 0.964 158 F CB 1.670 40.523 39.000 -0.244 0.000 1.294 158 F HN 0.270 nan 8.300 nan 0.000 0.442 159 P HA 0.284 nan 4.420 nan 0.000 0.284 159 P C -1.605 175.404 177.300 -0.484 0.000 1.253 159 P CA -0.068 62.748 63.100 -0.474 0.000 0.800 159 P CB 1.220 32.638 31.700 -0.471 0.000 0.961 160 W N 1.770 122.942 121.300 -0.212 0.000 2.975 160 W HA 0.432 5.092 4.660 -0.000 0.000 0.342 160 W C 1.385 177.751 176.519 -0.255 0.000 1.168 160 W CA -0.514 56.715 57.345 -0.194 0.000 1.141 160 W CB 1.912 31.292 29.460 -0.133 0.000 1.445 160 W HN 0.264 nan 8.180 nan 0.000 0.560 161 K N 1.264 121.609 120.400 -0.091 0.000 2.202 161 K HA 0.508 4.828 4.320 -0.000 0.000 0.201 161 K C 0.159 176.501 176.600 -0.430 0.000 1.051 161 K CA 0.638 56.658 56.287 -0.445 0.000 0.977 161 K CB 0.559 32.303 32.500 -1.261 0.000 0.792 161 K HN 0.324 nan 8.250 nan 0.000 0.469 162 A N 0.311 122.941 122.820 -0.317 0.000 2.582 162 A HA 0.540 4.860 4.320 -0.000 0.000 0.297 162 A C -0.961 176.439 177.584 -0.306 0.000 1.059 162 A CA -0.540 51.344 52.037 -0.255 0.000 0.705 162 A CB 1.755 20.570 19.000 -0.308 0.000 1.279 162 A HN -0.056 nan 8.150 nan 0.000 0.404 163 T N -0.712 113.612 114.554 -0.382 0.000 2.700 163 T HA 0.850 5.200 4.350 -0.000 0.000 0.307 163 T C -1.436 173.024 174.700 -0.399 0.000 1.580 163 T CA 0.502 62.222 62.100 -0.634 0.000 0.992 163 T CB 1.313 69.305 68.868 -1.459 0.000 1.577 163 T HN 2.516 nan 8.240 nan 0.000 0.496 164 A N 1.261 123.853 122.820 -0.380 0.000 2.587 164 A HA 0.946 5.266 4.320 -0.000 0.000 0.293 164 A C -1.189 176.277 177.584 -0.197 0.000 1.087 164 A CA -0.754 51.151 52.037 -0.220 0.000 0.692 164 A CB 1.132 20.046 19.000 -0.143 0.000 1.291 164 A HN 1.276 nan 8.150 nan 0.000 0.407 165 I N -2.307 118.187 120.570 -0.127 0.000 3.191 165 I HA 0.929 5.099 4.170 -0.000 0.000 0.313 165 I C 0.353 176.426 176.117 -0.072 0.000 1.193 165 I CA -0.437 60.814 61.300 -0.083 0.000 0.968 165 I CB 1.853 39.826 38.000 -0.045 0.000 1.262 165 I HN 2.093 nan 8.210 nan 0.000 0.456 166 G N 2.056 110.828 108.800 -0.048 0.000 2.627 166 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 166 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 166 G C 0.156 175.033 174.900 -0.039 0.000 1.331 166 G CA 0.204 45.274 45.100 -0.051 0.000 0.891 166 G HN 1.042 nan 8.290 nan 0.000 0.539 167 K N -0.286 120.090 120.400 -0.039 0.000 2.005 167 K HA -0.211 4.109 4.320 -0.000 0.000 0.229 167 K C 2.249 178.833 176.600 -0.027 0.000 1.050 167 K CA 2.475 58.745 56.287 -0.029 0.000 0.994 167 K CB -0.724 31.758 32.500 -0.030 0.000 0.736 167 K HN 1.051 nan 8.250 nan 0.000 0.448 168 G N -0.221 108.560 108.800 -0.031 0.000 3.678 168 G HA2 0.058 4.018 3.960 -0.000 0.000 0.287 168 G HA3 0.058 4.018 3.960 -0.000 0.000 0.287 168 G C 0.948 175.829 174.900 -0.032 0.000 1.280 168 G CA 0.328 45.411 45.100 -0.028 0.000 1.118 168 G HN 0.373 nan 8.290 nan 0.000 0.563 169 S N -0.182 115.493 115.700 -0.042 0.000 2.359 169 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 169 S C 2.295 176.863 174.600 -0.053 0.000 1.035 169 S CA 1.466 59.630 58.200 -0.060 0.000 1.018 169 S CB -0.543 62.617 63.200 -0.066 0.000 0.876 169 S HN 0.134 nan 8.310 nan 0.000 0.448 170 V N 3.232 123.125 119.914 -0.035 0.000 2.233 170 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 170 V C 3.183 179.269 176.094 -0.013 0.000 1.050 170 V CA 1.868 64.153 62.300 -0.024 0.000 1.010 170 V CB -1.813 30.002 31.823 -0.014 0.000 0.637 170 V HN 0.682 nan 8.190 nan 0.000 0.444 171 A N 0.235 123.049 122.820 -0.010 0.000 1.865 171 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 171 A C 2.465 180.070 177.584 0.035 0.000 1.191 171 A CA 2.607 54.645 52.037 0.001 0.000 0.623 171 A CB -1.112 17.877 19.000 -0.018 0.000 0.826 171 A HN 0.641 nan 8.150 nan 0.000 0.444 172 A N -0.322 122.513 122.820 0.027 0.000 1.883 172 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 172 A C 2.120 179.728 177.584 0.041 0.000 1.186 172 A CA 1.942 54.016 52.037 0.061 0.000 0.624 172 A CB -0.527 18.481 19.000 0.014 0.000 0.822 172 A HN 0.540 nan 8.150 nan 0.000 0.444 173 K N -1.030 119.354 120.400 -0.027 0.000 2.103 173 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 173 K C 2.067 178.665 176.600 -0.004 0.000 1.048 173 K CA 1.759 58.005 56.287 -0.067 0.000 0.930 173 K CB -0.429 32.003 32.500 -0.113 0.000 0.716 173 K HN 0.517 nan 8.250 nan 0.000 0.444 174 T N 0.975 115.553 114.554 0.040 0.000 2.777 174 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 174 T C 1.376 176.169 174.700 0.155 0.000 1.040 174 T CA 0.836 62.981 62.100 0.075 0.000 1.141 174 T CB -0.254 68.652 68.868 0.064 0.000 0.868 174 T HN 0.151 nan 8.240 nan 0.000 0.444 175 F N 1.729 121.672 119.950 -0.011 0.000 2.293 175 F HA 0.118 4.645 4.527 -0.000 0.000 0.300 175 F C 1.707 177.521 175.800 0.024 0.000 1.086 175 F CA 0.480 58.481 58.000 0.001 0.000 1.375 175 F CB -0.636 38.356 39.000 -0.013 0.000 1.045 175 F HN 0.098 nan 8.300 nan 0.000 0.516 176 L N -0.381 120.815 121.223 -0.045 0.000 2.095 176 L HA -0.125 4.215 4.340 -0.000 0.000 0.204 176 L C 2.292 179.159 176.870 -0.006 0.000 1.080 176 L CA 1.158 55.925 54.840 -0.120 0.000 0.759 176 L CB -0.750 41.256 42.059 -0.089 0.000 0.914 176 L HN 0.033 nan 8.230 nan 0.000 0.439 177 E N 0.405 120.621 120.200 0.028 0.000 2.160 177 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 177 E C 2.052 178.710 176.600 0.098 0.000 0.991 177 E CA 1.083 57.527 56.400 0.073 0.000 0.810 177 E CB 0.024 29.759 29.700 0.058 0.000 0.742 177 E HN 0.455 nan 8.360 nan 0.000 0.466 178 K N 0.395 120.839 120.400 0.074 0.000 1.980 178 K HA -0.020 4.300 4.320 -0.000 0.000 0.208 178 K C 2.057 178.680 176.600 0.038 0.000 1.043 178 K CA 0.739 57.072 56.287 0.077 0.000 0.938 178 K CB 0.045 32.627 32.500 0.137 0.000 0.724 178 K HN -0.041 nan 8.250 nan 0.000 0.438 179 R N -0.115 120.349 120.500 -0.060 0.000 2.280 179 R HA -0.061 4.279 4.340 -0.000 0.000 0.207 179 R C 0.612 176.899 176.300 -0.023 0.000 1.043 179 R CA 0.324 56.366 56.100 -0.097 0.000 1.006 179 R CB -0.556 29.563 30.300 -0.302 0.000 0.885 179 R HN 0.249 nan 8.270 nan 0.000 0.467 180 W N 3.137 124.373 121.300 -0.107 0.000 2.251 180 W HA 0.148 4.808 4.660 -0.000 0.000 0.329 180 W C 0.002 176.498 176.519 -0.038 0.000 1.234 180 W CA 0.003 57.307 57.345 -0.069 0.000 1.228 180 W CB 0.615 30.044 29.460 -0.053 0.000 1.135 180 W HN 0.184 nan 8.180 nan 0.000 0.576 181 N N 1.232 119.264 118.700 -1.113 0.000 2.823 181 N HA 0.178 4.918 4.740 -0.000 0.000 0.251 181 N C -0.818 173.707 175.510 -1.642 0.000 1.392 181 N CA -0.682 51.770 53.050 -0.996 0.000 0.864 181 N CB 1.100 39.319 38.487 -0.448 0.000 1.481 181 N HN 0.306 nan 8.380 nan 0.000 0.508 182 D N -1.163 118.693 120.400 -0.908 0.000 2.344 182 D HA 0.045 4.685 4.640 -0.000 0.000 0.242 182 D C -0.341 175.765 176.300 -0.322 0.000 1.159 182 D CA 0.274 53.949 54.000 -0.541 0.000 0.859 182 D CB -0.204 40.523 40.800 -0.122 0.000 0.925 182 D HN 0.747 nan 8.370 nan 0.000 0.510 183 E N -0.254 119.721 120.200 -0.376 0.000 2.876 183 E HA 0.217 4.567 4.350 -0.000 0.000 0.208 183 E C -0.042 176.423 176.600 -0.225 0.000 0.981 183 E CA -0.350 55.914 56.400 -0.226 0.000 1.174 183 E CB 0.864 30.461 29.700 -0.171 0.000 1.047 183 E HN 0.239 nan 8.360 nan 0.000 0.477 184 L N 1.692 122.734 121.223 -0.301 0.000 2.417 184 L HA 0.175 4.515 4.340 -0.000 0.000 0.268 184 L C 0.702 177.482 176.870 -0.150 0.000 1.158 184 L CA 0.167 54.867 54.840 -0.233 0.000 0.819 184 L CB 0.572 42.462 42.059 -0.282 0.000 1.112 184 L HN 0.126 nan 8.230 nan 0.000 0.458 185 E N 1.534 121.663 120.200 -0.119 0.000 2.232 185 E HA 0.085 4.435 4.350 -0.000 0.000 0.265 185 E C 0.492 177.033 176.600 -0.097 0.000 1.001 185 E CA -0.662 55.679 56.400 -0.098 0.000 0.870 185 E CB 1.757 31.408 29.700 -0.081 0.000 1.175 185 E HN 0.451 nan 8.360 nan 0.000 0.407 186 L N 2.840 123.998 121.223 -0.109 0.000 2.043 186 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 186 L C 1.894 178.723 176.870 -0.067 0.000 1.075 186 L CA 1.933 56.707 54.840 -0.110 0.000 0.752 186 L CB -0.417 41.561 42.059 -0.134 0.000 0.891 186 L HN 0.545 nan 8.230 nan 0.000 0.432 187 E N -0.043 120.123 120.200 -0.056 0.000 2.118 187 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 187 E C 1.873 178.469 176.600 -0.007 0.000 0.992 187 E CA 1.421 57.803 56.400 -0.031 0.000 0.804 187 E CB -0.322 29.354 29.700 -0.041 0.000 0.741 187 E HN 0.621 nan 8.360 nan 0.000 0.458 188 D N 0.365 120.746 120.400 -0.032 0.000 2.097 188 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 188 D C 1.863 178.180 176.300 0.028 0.000 0.984 188 D CA 1.510 55.500 54.000 -0.017 0.000 0.826 188 D CB -0.459 40.298 40.800 -0.072 0.000 0.973 188 D HN 0.166 nan 8.370 nan 0.000 0.460 189 A N 0.898 123.715 122.820 -0.004 0.000 1.940 189 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 189 A C 2.372 179.971 177.584 0.025 0.000 1.176 189 A CA 0.987 53.034 52.037 0.017 0.000 0.631 189 A CB -0.773 18.233 19.000 0.011 0.000 0.814 189 A HN 0.213 nan 8.150 nan 0.000 0.446 190 I N -1.634 118.949 120.570 0.022 0.000 2.315 190 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 190 I C 2.491 178.643 176.117 0.059 0.000 1.117 190 I CA 1.795 63.109 61.300 0.023 0.000 1.404 190 I CB -0.535 37.471 38.000 0.010 0.000 1.071 190 I HN 0.524 nan 8.210 nan 0.000 0.419 191 H N 1.635 120.700 119.070 -0.009 0.000 2.270 191 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 191 H C 2.233 177.573 175.328 0.020 0.000 1.077 191 H CA 1.963 58.017 56.048 0.010 0.000 1.294 191 H CB -0.036 29.724 29.762 -0.003 0.000 1.371 191 H HN 0.097 nan 8.280 nan 0.000 0.491 192 I N 0.508 121.121 120.570 0.072 0.000 2.248 192 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 192 I C 2.655 178.746 176.117 -0.043 0.000 1.107 192 I CA 1.154 62.431 61.300 -0.039 0.000 1.373 192 I CB -1.157 36.806 38.000 -0.062 0.000 1.055 192 I HN 0.427 nan 8.210 nan 0.000 0.418 193 A N 1.762 124.579 122.820 -0.006 0.000 1.851 193 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 193 A C 2.365 179.978 177.584 0.048 0.000 1.195 193 A CA 1.572 53.617 52.037 0.012 0.000 0.622 193 A CB -1.018 17.987 19.000 0.008 0.000 0.831 193 A HN 0.387 nan 8.150 nan 0.000 0.444 194 L N -0.644 120.603 121.223 0.040 0.000 2.079 194 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 194 L C 2.640 179.613 176.870 0.172 0.000 1.081 194 L CA 1.102 56.018 54.840 0.127 0.000 0.752 194 L CB -0.602 41.499 42.059 0.069 0.000 0.896 194 L HN 0.405 nan 8.230 nan 0.000 0.433 195 L N -0.913 120.336 121.223 0.043 0.000 1.994 195 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 195 L C 2.660 179.664 176.870 0.223 0.000 1.071 195 L CA 1.728 56.627 54.840 0.097 0.000 0.745 195 L CB -1.003 41.148 42.059 0.152 0.000 0.892 195 L HN 0.246 nan 8.230 nan 0.000 0.431 196 T N 0.286 115.014 114.554 0.289 0.000 2.699 196 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 196 T C 1.835 176.633 174.700 0.163 0.000 1.036 196 T CA 1.404 63.704 62.100 0.333 0.000 1.147 196 T CB -0.315 68.658 68.868 0.174 0.000 0.862 196 T HN 0.073 nan 8.240 nan 0.000 0.446 197 L N 1.296 122.611 121.223 0.154 0.000 2.141 197 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 197 L C 2.373 179.322 176.870 0.133 0.000 1.094 197 L CA 1.645 56.594 54.840 0.182 0.000 0.763 197 L CB -0.577 41.642 42.059 0.265 0.000 0.908 197 L HN 0.145 nan 8.230 nan 0.000 0.437 198 K N -0.594 119.749 120.400 -0.095 0.000 2.044 198 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 198 K C 1.844 178.219 176.600 -0.374 0.000 1.049 198 K CA 1.754 57.616 56.287 -0.708 0.000 0.927 198 K CB -0.038 32.027 32.500 -0.725 0.000 0.713 198 K HN 0.294 nan 8.250 nan 0.000 0.443 199 E N 0.986 121.058 120.200 -0.213 0.000 2.097 199 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 199 E C 1.131 177.664 176.600 -0.111 0.000 1.000 199 E CA 0.788 57.086 56.400 -0.169 0.000 0.804 199 E CB -0.449 29.158 29.700 -0.155 0.000 0.740 199 E HN 0.236 nan 8.360 nan 0.000 0.454 203 E N 2.592 122.795 120.200 0.006 0.000 2.011 203 E HA 0.178 4.528 4.350 -0.000 0.000 0.191 203 E C 1.654 178.255 176.600 0.002 0.000 0.979 203 E CA 1.544 57.938 56.400 -0.009 0.000 0.822 203 E CB -0.122 29.575 29.700 -0.004 0.000 0.782 203 E HN 0.836 nan 8.360 nan 0.000 0.459 204 G N 0.717 109.532 108.800 0.025 0.000 3.287 204 G HA2 0.019 3.979 3.960 -0.000 0.000 0.172 204 G HA3 0.019 3.979 3.960 -0.000 0.000 0.172 204 G C -0.111 174.828 174.900 0.065 0.000 1.922 204 G CA -0.441 44.678 45.100 0.032 0.000 0.952 204 G HN -0.003 nan 8.290 nan 0.000 0.520 205 E N 0.112 120.352 120.200 0.068 0.000 2.415 205 E HA 0.167 4.517 4.350 -0.000 0.000 0.263 205 E C -1.531 175.169 176.600 0.167 0.000 0.995 205 E CA 0.112 56.566 56.400 0.090 0.000 0.915 205 E CB 1.200 30.929 29.700 0.048 0.000 0.951 205 E HN 0.174 nan 8.360 nan 0.000 0.449 206 F N 4.797 124.737 119.950 -0.015 0.000 2.646 206 F HA 0.226 4.753 4.527 -0.000 0.000 0.364 206 F C -0.671 175.120 175.800 -0.015 0.000 1.137 206 F CA -0.606 57.383 58.000 -0.017 0.000 1.085 206 F CB 0.414 39.401 39.000 -0.021 0.000 1.331 206 F HN 0.432 nan 8.300 nan 0.000 0.472 207 N N 1.213 119.782 118.700 -0.219 0.000 3.106 207 N HA 0.365 5.105 4.740 -0.000 0.000 0.253 207 N C 0.541 175.919 175.510 -0.220 0.000 1.506 207 N CA -0.574 52.370 53.050 -0.177 0.000 0.876 207 N CB 0.523 38.977 38.487 -0.055 0.000 1.452 207 N HN 0.259 nan 8.380 nan 0.000 0.542 208 G N -1.458 107.255 108.800 -0.145 0.000 2.564 208 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 208 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 208 G C -0.227 174.616 174.900 -0.095 0.000 1.124 208 G CA 0.632 45.659 45.100 -0.123 0.000 0.764 208 G HN 0.661 nan 8.290 nan 0.000 0.550 209 D N 0.863 121.213 120.400 -0.084 0.000 2.587 209 D HA 0.172 4.812 4.640 -0.000 0.000 0.233 209 D C 0.997 177.262 176.300 -0.058 0.000 1.213 209 D CA -0.427 53.540 54.000 -0.055 0.000 0.827 209 D CB 0.439 41.219 40.800 -0.034 0.000 1.006 209 D HN 0.233 nan 8.370 nan 0.000 0.490 210 I N 1.347 121.819 120.570 -0.164 0.000 2.771 210 I HA -0.333 3.837 4.170 -0.000 0.000 0.151 210 I C 0.646 176.694 176.117 -0.115 0.000 0.889 210 I CA 1.355 62.545 61.300 -0.183 0.000 2.737 210 I CB -0.033 37.767 38.000 -0.333 0.000 0.595 210 I HN 0.167 nan 8.210 nan 0.000 0.353 211 E N 6.332 126.481 120.200 -0.084 0.000 2.218 211 E HA 0.718 5.068 4.350 -0.000 0.000 0.263 211 E C -1.373 175.200 176.600 -0.045 0.000 0.879 211 E CA -0.730 55.643 56.400 -0.045 0.000 0.762 211 E CB 1.830 31.523 29.700 -0.011 0.000 1.166 211 E HN 0.471 nan 8.360 nan 0.000 0.415 212 L N 3.602 124.796 121.223 -0.049 0.000 2.493 212 L HA 0.879 5.219 4.340 -0.000 0.000 0.265 212 L C -1.746 175.074 176.870 -0.082 0.000 0.954 212 L CA -0.404 54.404 54.840 -0.055 0.000 0.844 212 L CB 1.680 43.699 42.059 -0.066 0.000 1.302 212 L HN 0.700 nan 8.230 nan 0.000 0.405 213 A N 5.056 127.815 122.820 -0.101 0.000 2.479 213 A HA 0.918 5.238 4.320 -0.000 0.000 0.296 213 A C -1.146 176.306 177.584 -0.221 0.000 1.121 213 A CA -0.652 51.239 52.037 -0.245 0.000 0.743 213 A CB 1.756 20.540 19.000 -0.359 0.000 1.323 213 A HN 0.820 nan 8.150 nan 0.000 0.415 214 I N -1.994 118.386 120.570 -0.317 0.000 2.969 214 I HA 0.765 4.935 4.170 -0.000 0.000 0.307 214 I C -1.694 174.326 176.117 -0.161 0.000 1.149 214 I CA -1.089 60.102 61.300 -0.181 0.000 1.008 214 I CB 2.042 39.959 38.000 -0.139 0.000 1.232 214 I HN 0.282 nan 8.210 nan 0.000 0.435 215 I N 3.735 124.304 120.570 -0.002 0.000 2.390 215 I HA 0.759 4.929 4.170 -0.000 0.000 0.283 215 I C 0.483 176.711 176.117 0.185 0.000 1.016 215 I CA 0.046 61.443 61.300 0.161 0.000 1.151 215 I CB 0.764 38.961 38.000 0.327 0.000 1.293 215 I HN 0.949 nan 8.210 nan 0.000 0.458 216 G N 4.495 113.388 108.800 0.155 0.000 3.366 216 G HA2 0.262 4.222 3.960 -0.000 0.000 0.179 216 G HA3 0.262 4.222 3.960 -0.000 0.000 0.179 216 G C -0.548 174.444 174.900 0.155 0.000 1.143 216 G CA -0.320 44.866 45.100 0.144 0.000 0.810 216 G HN 0.332 nan 8.290 nan 0.000 0.697 217 D N 0.799 121.238 120.400 0.066 0.000 2.363 217 D HA 0.444 5.084 4.640 -0.000 0.000 0.240 217 D C 1.067 177.372 176.300 0.008 0.000 1.236 217 D CA 1.414 55.430 54.000 0.027 0.000 0.927 217 D CB 0.336 41.146 40.800 0.015 0.000 1.150 217 D HN 0.986 nan 8.370 nan 0.000 0.458 218 G N 0.845 109.671 108.800 0.044 0.000 2.954 218 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.672 218 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.672 218 G C -2.546 172.382 174.900 0.046 0.000 1.598 218 G CA -0.887 44.239 45.100 0.044 0.000 1.063 218 G HN 0.431 nan 8.290 nan 0.000 0.584 219 P HA 0.238 nan 4.420 nan 0.000 0.275 219 P C 0.494 177.840 177.300 0.078 0.000 1.227 219 P CA -0.266 62.872 63.100 0.063 0.000 0.781 219 P CB 1.055 32.801 31.700 0.077 0.000 0.906 220 R N 1.199 121.754 120.500 0.092 0.000 2.276 220 R HA 0.136 4.476 4.340 -0.000 0.000 0.196 220 R C 0.682 177.068 176.300 0.143 0.000 0.961 220 R CA 0.108 56.263 56.100 0.091 0.000 1.024 220 R CB -0.129 30.207 30.300 0.061 0.000 0.940 220 R HN 0.453 nan 8.270 nan 0.000 0.480 221 F N 1.838 121.803 119.950 0.026 0.000 2.420 221 F HA 0.268 4.795 4.527 -0.000 0.000 0.352 221 F C -0.039 175.773 175.800 0.020 0.000 1.108 221 F CA -0.303 57.715 58.000 0.030 0.000 1.162 221 F CB 0.534 39.543 39.000 0.015 0.000 1.118 221 F HN -0.286 nan 8.300 nan 0.000 0.510 222 R N 6.270 126.409 120.500 -0.602 0.000 2.522 222 R HA 0.250 4.590 4.340 -0.000 0.000 0.283 222 R C -1.547 174.409 176.300 -0.573 0.000 1.074 222 R CA -0.906 54.952 56.100 -0.403 0.000 0.925 222 R CB 1.413 31.616 30.300 -0.161 0.000 1.205 222 R HN 0.737 nan 8.270 nan 0.000 0.436 223 K N 5.632 125.806 120.400 -0.376 0.000 2.227 223 K HA 0.289 4.609 4.320 -0.000 0.000 0.280 223 K C -0.294 176.234 176.600 -0.120 0.000 1.041 223 K CA -0.452 55.696 56.287 -0.231 0.000 0.905 223 K CB 0.764 33.252 32.500 -0.020 0.000 1.068 223 K HN 0.534 nan 8.250 nan 0.000 0.470 224 L N 3.130 124.286 121.223 -0.111 0.000 2.452 224 L HA 0.110 4.450 4.340 -0.000 0.000 0.267 224 L C 1.026 177.867 176.870 -0.048 0.000 1.188 224 L CA -0.208 54.588 54.840 -0.074 0.000 0.821 224 L CB 0.844 42.859 42.059 -0.074 0.000 1.102 224 L HN 0.803 nan 8.230 nan 0.000 0.470 225 T N -2.127 112.405 114.554 -0.037 0.000 2.918 225 T HA 0.087 4.437 4.350 -0.000 0.000 0.283 225 T C 1.103 175.783 174.700 -0.033 0.000 1.001 225 T CA -0.288 61.797 62.100 -0.026 0.000 1.041 225 T CB 1.683 70.540 68.868 -0.018 0.000 1.028 225 T HN 0.597 nan 8.240 nan 0.000 0.511 226 S N 0.234 115.916 115.700 -0.030 0.000 2.374 226 S HA -0.238 4.232 4.470 -0.000 0.000 0.227 226 S C 2.045 176.624 174.600 -0.036 0.000 1.037 226 S CA 2.034 60.211 58.200 -0.038 0.000 1.024 226 S CB -0.749 62.434 63.200 -0.029 0.000 0.861 226 S HN 0.845 nan 8.310 nan 0.000 0.456 227 Q N 1.065 120.850 119.800 -0.025 0.000 2.050 227 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 227 Q C 1.913 177.900 176.000 -0.022 0.000 0.980 227 Q CA 2.199 57.990 55.803 -0.020 0.000 0.840 227 Q CB -0.524 28.206 28.738 -0.013 0.000 0.898 227 Q HN 0.709 nan 8.270 nan 0.000 0.424 228 E N -0.188 119.997 120.200 -0.025 0.000 2.118 228 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 228 E C 1.995 178.576 176.600 -0.030 0.000 0.992 228 E CA 1.319 57.703 56.400 -0.026 0.000 0.804 228 E CB -0.193 29.488 29.700 -0.031 0.000 0.741 228 E HN 0.457 nan 8.360 nan 0.000 0.458 229 I N 1.562 122.105 120.570 -0.045 0.000 2.142 229 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 229 I C 2.033 178.122 176.117 -0.048 0.000 1.078 229 I CA 0.957 62.221 61.300 -0.061 0.000 1.343 229 I CB -0.670 37.271 38.000 -0.098 0.000 1.046 229 I HN 0.127 nan 8.210 nan 0.000 0.405 230 N N 1.272 119.947 118.700 -0.043 0.000 2.104 230 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 230 N C 1.403 176.912 175.510 -0.002 0.000 1.024 230 N CA 1.509 54.545 53.050 -0.023 0.000 0.853 230 N CB -0.503 37.972 38.487 -0.020 0.000 1.008 230 N HN 0.366 nan 8.380 nan 0.000 0.424 231 D N 0.855 121.253 120.400 -0.003 0.000 2.158 231 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 231 D C 2.017 178.329 176.300 0.018 0.000 0.995 231 D CA 0.914 54.918 54.000 0.006 0.000 0.846 231 D CB -0.149 40.652 40.800 0.001 0.000 0.941 231 D HN 0.337 nan 8.370 nan 0.000 0.456 232 R N 0.089 120.601 120.500 0.019 0.000 2.073 232 R HA 0.052 4.392 4.340 -0.000 0.000 0.229 232 R C 2.597 178.935 176.300 0.062 0.000 1.120 232 R CA 0.317 56.444 56.100 0.044 0.000 0.967 232 R CB -0.380 29.942 30.300 0.037 0.000 0.862 232 R HN 0.208 nan 8.270 nan 0.000 0.436 233 L N 1.022 122.272 121.223 0.045 0.000 2.263 233 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 233 L C 1.914 178.829 176.870 0.074 0.000 1.111 233 L CA 1.335 56.218 54.840 0.072 0.000 0.773 233 L CB -0.357 41.743 42.059 0.067 0.000 0.906 233 L HN 0.285 nan 8.230 nan 0.000 0.439 234 E N 0.005 120.240 120.200 0.057 0.000 2.152 234 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 234 E C 1.682 178.320 176.600 0.062 0.000 0.983 234 E CA 0.906 57.336 56.400 0.051 0.000 0.818 234 E CB -0.029 29.692 29.700 0.035 0.000 0.758 234 E HN 0.458 nan 8.360 nan 0.000 0.467 235 A N 1.317 124.187 122.820 0.082 0.000 2.532 235 A HA 0.133 4.453 4.320 -0.000 0.000 0.273 235 A C 0.473 178.178 177.584 0.201 0.000 1.342 235 A CA -0.245 51.855 52.037 0.104 0.000 0.929 235 A CB 0.028 19.076 19.000 0.081 0.000 1.051 235 A HN 0.076 nan 8.150 nan 0.000 0.521 236 L N 0.000 121.314 121.223 0.152 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.912 54.840 0.119 0.000 0.813 236 L CB 0.000 42.090 42.059 0.052 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502