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 2f1d_1_I DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.911 174.900 0.018 0.000 0.946 10 G CA 0.000 45.109 45.100 0.015 0.000 0.502 11 R N 0.673 121.188 120.500 0.025 0.000 2.288 11 R HA 0.551 4.891 4.340 0.000 0.000 0.330 11 R C -0.686 175.628 176.300 0.024 0.000 1.069 11 R CA 0.357 56.471 56.100 0.023 0.000 0.941 11 R CB 0.136 30.453 30.300 0.029 0.000 0.998 11 R HN 0.314 nan 8.270 nan 0.000 0.452 12 I N 1.508 122.085 120.570 0.013 0.000 2.534 12 I HA 0.358 4.528 4.170 0.000 0.000 0.288 12 I C 0.282 176.400 176.117 0.001 0.000 1.077 12 I CA -0.877 60.429 61.300 0.009 0.000 1.051 12 I CB 2.382 40.386 38.000 0.007 0.000 1.234 12 I HN 0.600 nan 8.210 nan 0.000 0.425 13 G N 3.912 112.711 108.800 -0.002 0.000 2.415 13 G HA2 0.601 4.561 3.960 0.000 0.000 0.327 13 G HA3 0.601 4.561 3.960 0.000 0.000 0.327 13 G C -1.285 173.615 174.900 -0.000 0.000 1.182 13 G CA -0.276 44.821 45.100 -0.006 0.000 0.924 13 G HN 0.635 nan 8.290 nan 0.000 0.470 14 E N 1.221 121.420 120.200 -0.000 0.000 2.241 14 E HA 0.542 4.892 4.350 0.000 0.000 0.263 14 E C -1.271 175.332 176.600 0.005 0.000 0.882 14 E CA -0.518 55.885 56.400 0.005 0.000 0.769 14 E CB 2.298 31.996 29.700 -0.003 0.000 1.185 14 E HN 0.278 nan 8.360 nan 0.000 0.415 15 V N 1.913 121.834 119.914 0.013 0.000 2.841 15 V HA 0.715 4.835 4.120 0.000 0.000 0.310 15 V C -0.339 175.764 176.094 0.016 0.000 1.090 15 V CA -0.930 61.375 62.300 0.008 0.000 0.930 15 V CB 1.520 33.343 31.823 -0.001 0.000 1.014 15 V HN 0.662 nan 8.190 nan 0.000 0.425 16 K N 2.424 122.830 120.400 0.010 0.000 2.376 16 K HA 0.840 5.160 4.320 0.000 0.000 0.257 16 K C -0.640 175.961 176.600 0.002 0.000 0.939 16 K CA -0.885 55.409 56.287 0.012 0.000 0.809 16 K CB 1.946 34.454 32.500 0.014 0.000 1.121 16 K HN 0.759 nan 8.250 nan 0.000 0.425 17 R N 1.878 122.377 120.500 -0.001 0.000 2.409 17 R HA 0.587 4.927 4.340 0.000 0.000 0.313 17 R C -1.509 174.787 176.300 -0.006 0.000 0.953 17 R CA -0.547 55.548 56.100 -0.008 0.000 0.849 17 R CB 1.517 31.807 30.300 -0.017 0.000 1.171 17 R HN 0.455 nan 8.270 nan 0.000 0.458 18 V N 4.013 123.924 119.914 -0.006 0.000 2.409 18 V HA 0.394 4.514 4.120 0.000 0.000 0.291 18 V C 0.411 176.500 176.094 -0.009 0.000 1.020 18 V CA -0.681 61.617 62.300 -0.004 0.000 0.848 18 V CB 1.421 33.244 31.823 0.000 0.000 0.990 18 V HN 0.946 nan 8.190 nan 0.000 0.430 19 T N 1.236 115.783 114.554 -0.011 0.000 2.841 19 T HA 0.649 4.999 4.350 0.000 0.000 0.276 19 T C 1.281 175.973 174.700 -0.013 0.000 1.003 19 T CA 0.032 62.120 62.100 -0.020 0.000 0.995 19 T CB 1.637 70.484 68.868 -0.036 0.000 1.260 19 T HN 0.590 nan 8.240 nan 0.000 0.581 20 K N -0.042 120.347 120.400 -0.020 0.000 2.148 20 K HA 0.010 4.330 4.320 0.000 0.000 0.204 20 K C 1.877 178.481 176.600 0.007 0.000 1.050 20 K CA 1.974 58.256 56.287 -0.007 0.000 0.942 20 K CB -1.112 31.379 32.500 -0.014 0.000 0.724 20 K HN 0.840 nan 8.250 nan 0.000 0.446 21 E N -0.529 119.669 120.200 -0.004 0.000 2.340 21 E HA 0.084 4.434 4.350 0.000 0.000 0.198 21 E C 0.969 177.604 176.600 0.058 0.000 0.961 21 E CA 0.893 57.312 56.400 0.032 0.000 0.905 21 E CB 0.938 30.623 29.700 -0.025 0.000 0.884 21 E HN 0.700 nan 8.360 nan 0.000 0.491 22 T N -1.864 112.708 114.554 0.030 0.000 2.804 22 T HA 0.422 4.772 4.350 0.000 0.000 0.290 22 T C -1.008 173.704 174.700 0.021 0.000 1.099 22 T CA -1.032 61.090 62.100 0.036 0.000 1.011 22 T CB 1.737 70.626 68.868 0.033 0.000 1.291 22 T HN -0.056 nan 8.240 nan 0.000 0.523 23 N N 0.406 119.118 118.700 0.020 0.000 2.519 23 N HA 0.449 5.189 4.740 0.000 0.000 0.291 23 N C -1.904 173.613 175.510 0.012 0.000 1.107 23 N CA -0.350 52.709 53.050 0.014 0.000 0.904 23 N CB 2.262 40.760 38.487 0.017 0.000 1.500 23 N HN 0.578 nan 8.380 nan 0.000 0.510 24 V N 1.631 121.549 119.914 0.007 0.000 2.680 24 V HA 0.609 4.729 4.120 0.000 0.000 0.309 24 V C -0.160 175.942 176.094 0.013 0.000 1.052 24 V CA -0.658 61.645 62.300 0.004 0.000 0.908 24 V CB 1.648 33.468 31.823 -0.005 0.000 1.001 24 V HN 0.696 nan 8.190 nan 0.000 0.431 25 S N 3.519 119.232 115.700 0.021 0.000 2.750 25 S HA 0.705 5.175 4.470 0.000 0.000 0.276 25 S C -1.335 173.309 174.600 0.073 0.000 1.165 25 S CA -0.373 57.858 58.200 0.052 0.000 1.047 25 S CB 1.249 64.497 63.200 0.079 0.000 1.056 25 S HN 0.495 nan 8.310 nan 0.000 0.481 26 V N 3.538 123.497 119.914 0.075 0.000 2.540 26 V HA 0.922 5.042 4.120 0.000 0.000 0.302 26 V C 0.170 176.330 176.094 0.111 0.000 1.035 26 V CA -0.698 61.655 62.300 0.089 0.000 0.873 26 V CB 1.636 33.480 31.823 0.035 0.000 0.992 26 V HN 0.957 nan 8.190 nan 0.000 0.428 27 K N 4.135 124.633 120.400 0.162 0.000 2.397 27 K HA 0.901 5.221 4.320 0.000 0.000 0.253 27 K C -1.240 175.410 176.600 0.084 0.000 0.932 27 K CA -0.413 55.930 56.287 0.092 0.000 0.795 27 K CB 1.794 34.322 32.500 0.046 0.000 1.159 27 K HN 0.692 nan 8.250 nan 0.000 0.424 28 I N 2.323 122.917 120.570 0.040 0.000 2.478 28 I HA 0.277 4.447 4.170 0.000 0.000 0.287 28 I C -0.639 175.495 176.117 0.028 0.000 1.042 28 I CA -1.044 60.272 61.300 0.028 0.000 1.067 28 I CB 2.258 40.240 38.000 -0.031 0.000 1.233 28 I HN 0.719 nan 8.210 nan 0.000 0.431 29 N N 6.781 125.521 118.700 0.066 0.000 2.426 29 N HA 0.308 5.048 4.740 0.000 0.000 0.257 29 N C 0.616 176.218 175.510 0.152 0.000 1.002 29 N CA -0.126 52.972 53.050 0.080 0.000 0.942 29 N CB 1.495 40.028 38.487 0.077 0.000 1.112 29 N HN 0.627 nan 8.380 nan 0.000 0.499 30 L N 1.537 122.841 121.223 0.135 0.000 2.141 30 L HA -0.008 4.332 4.340 0.000 0.000 0.209 30 L C 0.255 177.289 176.870 0.274 0.000 1.094 30 L CA 0.951 55.946 54.840 0.258 0.000 0.763 30 L CB 0.019 42.162 42.059 0.141 0.000 0.908 30 L HN 0.429 nan 8.230 nan 0.000 0.437 31 D N 0.859 121.341 120.400 0.137 0.000 3.139 31 D HA 0.214 4.854 4.640 0.000 0.000 0.268 31 D C 0.567 176.899 176.300 0.053 0.000 1.322 31 D CA 0.115 54.159 54.000 0.072 0.000 0.940 31 D CB 0.688 41.513 40.800 0.042 0.000 1.050 31 D HN 0.163 nan 8.370 nan 0.000 0.503 32 G N -0.103 108.738 108.800 0.068 0.000 2.606 32 G HA2 0.288 4.248 3.960 0.000 0.000 0.262 32 G HA3 0.288 4.248 3.960 0.000 0.000 0.262 32 G C 0.785 175.685 174.900 -0.000 0.000 1.394 32 G CA -0.138 44.991 45.100 0.048 0.000 1.044 32 G HN 0.172 nan 8.290 nan 0.000 0.553 33 T N -4.056 110.498 114.554 0.000 0.000 3.111 33 T HA 0.428 4.779 4.350 0.000 0.000 0.284 33 T C 1.176 175.860 174.700 -0.028 0.000 0.983 33 T CA 1.035 63.121 62.100 -0.022 0.000 0.900 33 T CB 0.018 68.878 68.868 -0.013 0.000 1.132 33 T HN 2.252 nan 8.240 nan 0.000 0.531 34 G N 0.968 109.761 108.800 -0.013 0.000 2.270 34 G HA2 -0.136 3.824 3.960 0.000 0.000 0.224 34 G HA3 -0.136 3.824 3.960 0.000 0.000 0.224 34 G C -0.254 174.654 174.900 0.013 0.000 1.079 34 G CA -0.229 44.864 45.100 -0.011 0.000 0.807 34 G HN 0.727 nan 8.290 nan 0.000 0.492 35 V N 0.814 120.750 119.914 0.036 0.000 2.385 35 V HA 0.679 4.799 4.120 0.000 0.000 0.269 35 V C 0.919 177.042 176.094 0.049 0.000 1.043 35 V CA 0.017 62.340 62.300 0.038 0.000 0.906 35 V CB 1.245 33.095 31.823 0.045 0.000 0.995 35 V HN 1.179 nan 8.190 nan 0.000 0.467 36 A N 3.746 126.585 122.820 0.032 0.000 2.289 36 A HA 0.632 4.952 4.320 0.000 0.000 0.298 36 A C 0.077 177.673 177.584 0.020 0.000 1.208 36 A CA -0.201 51.849 52.037 0.022 0.000 0.845 36 A CB 0.353 19.355 19.000 0.003 0.000 1.125 36 A HN 0.813 nan 8.150 nan 0.000 0.517 37 D N 1.273 121.680 120.400 0.012 0.000 3.100 37 D HA 0.227 4.867 4.640 0.000 0.000 0.350 37 D C -0.820 175.421 176.300 -0.098 0.000 1.310 37 D CA 0.032 54.031 54.000 -0.003 0.000 0.741 37 D CB 0.237 41.087 40.800 0.083 0.000 1.248 37 D HN 0.270 nan 8.370 nan 0.000 0.527 38 S N -0.138 115.509 115.700 -0.089 0.000 2.475 38 S HA 0.647 5.117 4.470 0.000 0.000 0.298 38 S C -0.284 174.257 174.600 -0.098 0.000 1.119 38 S CA -0.734 57.394 58.200 -0.120 0.000 1.085 38 S CB 1.853 64.992 63.200 -0.102 0.000 1.028 38 S HN 0.077 nan 8.310 nan 0.000 0.489 39 S N 1.559 117.195 115.700 -0.106 0.000 2.356 39 S HA 0.237 4.708 4.470 0.000 0.000 0.171 39 S C 0.737 175.303 174.600 -0.056 0.000 1.399 39 S CA -0.592 57.568 58.200 -0.068 0.000 1.225 39 S CB -0.224 62.943 63.200 -0.055 0.000 1.271 39 S HN 0.707 nan 8.310 nan 0.000 0.427 40 S N 1.519 117.191 115.700 -0.047 0.000 2.501 40 S HA 0.335 4.805 4.470 0.000 0.000 0.220 40 S C 1.677 176.277 174.600 -0.001 0.000 0.997 40 S CA 0.612 58.797 58.200 -0.025 0.000 0.919 40 S CB -0.120 63.064 63.200 -0.025 0.000 0.778 40 S HN 1.755 nan 8.310 nan 0.000 0.523 41 G N 1.178 109.978 108.800 0.000 0.000 2.176 41 G HA2 -0.217 3.743 3.960 0.000 0.000 0.253 41 G HA3 -0.217 3.743 3.960 0.000 0.000 0.253 41 G C 0.028 174.949 174.900 0.034 0.000 0.979 41 G CA 0.190 45.302 45.100 0.020 0.000 0.641 41 G HN 0.593 nan 8.290 nan 0.000 0.530 42 I N 1.508 122.093 120.570 0.026 0.000 2.503 42 I HA 0.233 4.403 4.170 0.000 0.000 0.277 42 I C -1.137 174.981 176.117 0.001 0.000 1.078 42 I CA -2.321 59.007 61.300 0.046 0.000 1.184 42 I CB 1.665 39.703 38.000 0.064 0.000 1.353 42 I HN -0.164 nan 8.210 nan 0.000 0.490 43 P HA -0.270 nan 4.420 nan 0.000 0.217 43 P C 1.606 178.911 177.300 0.008 0.000 1.162 43 P CA 1.658 64.770 63.100 0.019 0.000 0.901 43 P CB 0.109 31.839 31.700 0.050 0.000 0.793 44 F N -0.479 119.389 119.950 -0.136 0.000 2.216 44 F HA -0.123 4.404 4.527 0.000 0.000 0.300 44 F C 2.017 177.607 175.800 -0.350 0.000 1.085 44 F CA 0.994 58.874 58.000 -0.200 0.000 1.326 44 F CB -0.850 37.994 39.000 -0.261 0.000 1.027 44 F HN -0.232 nan 8.300 nan 0.000 0.497 45 L N 0.282 121.228 121.223 -0.462 0.000 2.156 45 L HA -0.133 4.207 4.340 0.000 0.000 0.208 45 L C 1.867 178.464 176.870 -0.455 0.000 1.095 45 L CA 1.699 56.196 54.840 -0.571 0.000 0.770 45 L CB -0.973 40.860 42.059 -0.377 0.000 0.914 45 L HN -0.017 nan 8.230 nan 0.000 0.439 46 D N -1.436 118.801 120.400 -0.271 0.000 2.097 46 D HA -0.254 4.386 4.640 0.000 0.000 0.195 46 D C 2.023 178.190 176.300 -0.221 0.000 0.989 46 D CA 1.604 55.488 54.000 -0.194 0.000 0.827 46 D CB -0.240 40.500 40.800 -0.100 0.000 0.966 46 D HN 0.489 nan 8.370 nan 0.000 0.456 47 H N -0.196 118.668 119.070 -0.344 0.000 2.421 47 H HA -0.025 4.531 4.556 0.000 0.000 0.298 47 H C 1.788 176.829 175.328 -0.479 0.000 1.087 47 H CA 1.265 57.107 56.048 -0.344 0.000 1.330 47 H CB 0.033 29.599 29.762 -0.327 0.000 1.388 47 H HN -0.034 nan 8.280 nan 0.000 0.526 48 M N -0.503 118.612 119.600 -0.808 0.000 2.288 48 M HA -0.008 4.472 4.480 0.000 0.000 0.266 48 M C 2.077 177.837 176.300 -0.899 0.000 1.072 48 M CA 0.833 55.469 55.300 -1.107 0.000 1.132 48 M CB -0.436 31.166 32.600 -1.662 0.000 1.386 48 M HN 0.337 nan 8.290 nan 0.000 0.432 49 L N -0.534 120.320 121.223 -0.615 0.000 2.313 49 L HA -0.136 4.204 4.340 0.000 0.000 0.214 49 L C 1.617 178.383 176.870 -0.174 0.000 1.119 49 L CA 0.431 55.078 54.840 -0.321 0.000 0.809 49 L CB -0.616 41.318 42.059 -0.208 0.000 0.933 49 L HN 0.176 nan 8.230 nan 0.000 0.449 50 D N -0.139 120.133 120.400 -0.214 0.000 2.144 50 D HA -0.166 4.474 4.640 0.000 0.000 0.199 50 D C 2.343 178.598 176.300 -0.075 0.000 0.984 50 D CA 0.967 54.896 54.000 -0.119 0.000 0.834 50 D CB 0.038 40.768 40.800 -0.117 0.000 0.955 50 D HN 0.230 nan 8.370 nan 0.000 0.465 51 Q N -0.250 119.456 119.800 -0.156 0.000 2.172 51 Q HA -0.055 4.286 4.340 0.000 0.000 0.200 51 Q C 2.207 178.293 176.000 0.143 0.000 0.964 51 Q CA 0.274 56.074 55.803 -0.004 0.000 0.855 51 Q CB -0.252 28.378 28.738 -0.180 0.000 0.918 51 Q HN 0.280 nan 8.270 nan 0.000 0.444 52 L N 1.079 122.371 121.223 0.115 0.000 1.989 52 L HA -0.135 4.205 4.340 0.000 0.000 0.211 52 L C 2.259 179.314 176.870 0.308 0.000 1.071 52 L CA 2.185 57.201 54.840 0.294 0.000 0.749 52 L CB -1.010 41.231 42.059 0.303 0.000 0.890 52 L HN 0.143 nan 8.230 nan 0.000 0.431 53 A N -1.797 121.147 122.820 0.207 0.000 1.917 53 A HA -0.278 4.042 4.320 0.000 0.000 0.219 53 A C 2.558 180.186 177.584 0.073 0.000 1.182 53 A CA 2.336 54.471 52.037 0.164 0.000 0.633 53 A CB -1.136 17.923 19.000 0.097 0.000 0.819 53 A HN 0.558 nan 8.150 nan 0.000 0.448 54 S N -1.716 114.029 115.700 0.076 0.000 2.377 54 S HA -0.104 4.366 4.470 0.000 0.000 0.223 54 S C 1.839 176.365 174.600 -0.123 0.000 1.030 54 S CA 1.040 59.231 58.200 -0.016 0.000 0.970 54 S CB -0.482 62.724 63.200 0.011 0.000 0.830 54 S HN 0.749 nan 8.310 nan 0.000 0.473 55 H N -0.990 118.061 119.070 -0.031 0.000 2.562 55 H HA 0.240 4.796 4.556 0.000 0.000 0.267 55 H C 1.959 177.204 175.328 -0.139 0.000 0.959 55 H CA 0.727 56.746 56.048 -0.048 0.000 1.204 55 H CB 0.056 29.830 29.762 0.021 0.000 1.430 55 H HN 0.539 nan 8.280 nan 0.000 0.545 56 G N 0.495 109.232 108.800 -0.105 0.000 2.986 56 G HA2 0.145 4.105 3.960 0.000 0.000 0.213 56 G HA3 0.145 4.105 3.960 0.000 0.000 0.213 56 G C 0.652 175.076 174.900 -0.794 0.000 1.156 56 G CA -0.333 44.446 45.100 -0.535 0.000 0.763 56 G HN 0.295 nan 8.290 nan 0.000 0.547 57 L N -0.012 120.967 121.223 -0.408 0.000 3.795 57 L HA -0.180 4.160 4.340 0.000 0.000 0.489 57 L C -0.643 176.028 176.870 -0.332 0.000 1.259 57 L CA 0.039 54.701 54.840 -0.297 0.000 0.765 57 L CB -1.780 40.133 42.059 -0.244 0.000 1.519 57 L HN 0.183 nan 8.230 nan 0.000 0.842 58 F N -0.606 119.348 119.950 0.007 0.000 2.458 58 F HA 0.396 4.923 4.527 0.000 0.000 0.330 58 F C 0.973 176.786 175.800 0.021 0.000 1.082 58 F CA -1.031 56.978 58.000 0.016 0.000 0.995 58 F CB 1.266 40.285 39.000 0.030 0.000 1.170 58 F HN -0.027 nan 8.300 nan 0.000 0.478 59 D N 2.546 123.081 120.400 0.224 0.000 2.347 59 D HA 0.278 4.918 4.640 0.000 0.000 0.235 59 D C -0.681 175.703 176.300 0.140 0.000 1.149 59 D CA 0.115 54.199 54.000 0.139 0.000 0.850 59 D CB 1.768 42.626 40.800 0.096 0.000 1.061 59 D HN 0.053 nan 8.370 nan 0.000 0.487 60 V N 4.215 124.205 119.914 0.127 0.000 2.313 60 V HA 0.094 4.214 4.120 0.000 0.000 0.278 60 V C 0.159 176.317 176.094 0.107 0.000 1.017 60 V CA -0.731 61.633 62.300 0.106 0.000 0.823 60 V CB 1.192 33.068 31.823 0.088 0.000 1.010 60 V HN 0.505 nan 8.190 nan 0.000 0.443 61 H N 4.940 124.025 119.070 0.025 0.000 2.541 61 H HA 0.706 5.263 4.556 0.000 0.000 0.316 61 H C -1.535 173.800 175.328 0.012 0.000 1.043 61 H CA -0.266 55.791 56.048 0.015 0.000 1.232 61 H CB 1.835 31.605 29.762 0.013 0.000 1.406 61 H HN 0.443 nan 8.280 nan 0.000 0.469 62 V N 5.470 125.144 119.914 -0.401 0.000 2.876 62 V HA 0.465 4.585 4.120 0.000 0.000 0.312 62 V C -0.422 175.462 176.094 -0.350 0.000 1.085 62 V CA -0.871 61.266 62.300 -0.272 0.000 0.945 62 V CB 2.327 34.084 31.823 -0.111 0.000 1.017 62 V HN 0.734 nan 8.190 nan 0.000 0.428 63 R N 1.893 122.275 120.500 -0.196 0.000 2.659 63 R HA 0.745 5.085 4.340 0.000 0.000 0.290 63 R C -1.161 175.112 176.300 -0.044 0.000 1.253 63 R CA 0.123 56.149 56.100 -0.123 0.000 1.010 63 R CB 1.744 31.985 30.300 -0.098 0.000 1.236 63 R HN 1.091 nan 8.270 nan 0.000 0.413 64 A N 1.919 124.721 122.820 -0.030 0.000 2.486 64 A HA 0.768 5.088 4.320 0.000 0.000 0.300 64 A C -1.077 176.511 177.584 0.007 0.000 1.048 64 A CA -0.685 51.349 52.037 -0.004 0.000 0.696 64 A CB 1.884 20.884 19.000 -0.001 0.000 1.278 64 A HN 0.479 nan 8.150 nan 0.000 0.405 65 T N 0.564 115.129 114.554 0.019 0.000 2.863 65 T HA 0.833 5.183 4.350 0.000 0.000 0.285 65 T C 0.295 175.023 174.700 0.046 0.000 1.009 65 T CA -0.011 62.108 62.100 0.031 0.000 0.989 65 T CB 1.890 70.775 68.868 0.028 0.000 1.004 65 T HN 1.512 nan 8.240 nan 0.000 0.455 66 G N 0.492 109.331 108.800 0.066 0.000 2.815 66 G HA2 0.494 4.454 3.960 0.000 0.000 0.305 66 G HA3 0.494 4.454 3.960 0.000 0.000 0.305 66 G C -1.385 173.594 174.900 0.132 0.000 1.277 66 G CA -0.879 44.275 45.100 0.090 0.000 0.795 66 G HN 0.576 nan 8.290 nan 0.000 0.528 67 D N 0.722 121.203 120.400 0.135 0.000 2.841 67 D HA 0.219 4.859 4.640 0.000 0.000 0.244 67 D C 1.855 178.179 176.300 0.040 0.000 1.228 67 D CA -0.174 53.892 54.000 0.110 0.000 0.872 67 D CB 0.748 41.532 40.800 -0.027 0.000 1.082 67 D HN 0.119 nan 8.370 nan 0.000 0.457 68 V N 1.453 121.443 119.914 0.126 0.000 2.794 68 V HA -0.317 3.803 4.120 0.000 0.000 0.260 68 V C 2.431 178.575 176.094 0.082 0.000 1.103 68 V CA 1.658 64.006 62.300 0.081 0.000 1.125 68 V CB -0.929 30.947 31.823 0.088 0.000 0.702 68 V HN 0.677 nan 8.190 nan 0.000 0.494 69 H N -0.121 118.954 119.070 0.008 0.000 2.299 69 H HA -0.086 4.470 4.556 0.000 0.000 0.302 69 H C 2.234 177.556 175.328 -0.010 0.000 1.078 69 H CA 2.019 58.068 56.048 0.002 0.000 1.323 69 H CB -0.665 29.101 29.762 0.007 0.000 1.381 69 H HN 0.409 nan 8.280 nan 0.000 0.498 70 I N 0.421 120.668 120.570 -0.540 0.000 2.113 70 I HA -0.130 4.040 4.170 0.000 0.000 0.238 70 I C 0.148 176.137 176.117 -0.213 0.000 1.070 70 I CA 1.733 62.814 61.300 -0.365 0.000 1.332 70 I CB -0.107 37.632 38.000 -0.436 0.000 1.044 70 I HN 0.222 nan 8.210 nan 0.000 0.402 71 D N -1.513 118.761 120.400 -0.211 0.000 2.738 71 D HA 0.059 4.699 4.640 0.000 0.000 0.229 71 D C -0.574 175.656 176.300 -0.117 0.000 1.200 71 D CA -0.447 53.457 54.000 -0.160 0.000 0.746 71 D CB 0.947 41.610 40.800 -0.228 0.000 1.597 71 D HN -0.143 nan 8.370 nan 0.000 0.471 72 D N 0.175 120.549 120.400 -0.043 0.000 2.310 72 D HA -0.097 4.543 4.640 0.000 0.000 0.212 72 D C 1.506 177.800 176.300 -0.010 0.000 0.965 72 D CA 0.823 54.828 54.000 0.007 0.000 0.879 72 D CB -0.110 40.732 40.800 0.070 0.000 0.921 72 D HN 0.563 nan 8.370 nan 0.000 0.510 73 H N 0.033 119.019 119.070 -0.142 0.000 2.357 73 H HA -0.166 4.391 4.556 0.000 0.000 0.296 73 H C 1.768 177.069 175.328 -0.045 0.000 1.108 73 H CA 2.116 58.090 56.048 -0.124 0.000 1.273 73 H CB 0.031 29.704 29.762 -0.148 0.000 1.367 73 H HN 0.402 nan 8.280 nan 0.000 0.498 74 H N -1.882 117.216 119.070 0.046 0.000 2.333 74 H HA -0.058 4.498 4.556 0.000 0.000 0.302 74 H C 2.163 177.454 175.328 -0.061 0.000 1.075 74 H CA 1.114 57.165 56.048 0.005 0.000 1.348 74 H CB 0.158 29.941 29.762 0.035 0.000 1.393 74 H HN 0.336 nan 8.280 nan 0.000 0.509 75 T N 0.753 115.370 114.554 0.106 0.000 2.720 75 T HA -0.212 4.138 4.350 0.000 0.000 0.268 75 T C 1.837 176.545 174.700 0.013 0.000 1.037 75 T CA 1.315 63.446 62.100 0.052 0.000 1.144 75 T CB -0.344 68.560 68.868 0.059 0.000 0.864 75 T HN 0.449 nan 8.240 nan 0.000 0.444 76 N N 0.900 119.596 118.700 -0.008 0.000 2.104 76 N HA -0.180 4.560 4.740 0.000 0.000 0.190 76 N C 2.005 177.444 175.510 -0.118 0.000 1.024 76 N CA 1.540 54.589 53.050 -0.002 0.000 0.853 76 N CB -0.059 38.420 38.487 -0.012 0.000 1.008 76 N HN 0.586 nan 8.380 nan 0.000 0.424 77 E N -0.152 119.886 120.200 -0.271 0.000 2.112 77 E HA -0.127 4.223 4.350 0.000 0.000 0.190 77 E C 0.914 177.395 176.600 -0.198 0.000 0.979 77 E CA 0.947 57.120 56.400 -0.379 0.000 0.814 77 E CB 0.107 29.505 29.700 -0.505 0.000 0.762 77 E HN 0.281 nan 8.360 nan 0.000 0.460 78 D N 0.266 120.597 120.400 -0.115 0.000 2.194 78 D HA -0.042 4.598 4.640 0.000 0.000 0.204 78 D C 1.918 178.173 176.300 -0.075 0.000 0.964 78 D CA 0.574 54.527 54.000 -0.077 0.000 0.846 78 D CB 0.059 40.834 40.800 -0.041 0.000 0.962 78 D HN 0.294 nan 8.370 nan 0.000 0.490 79 I N 0.890 121.423 120.570 -0.061 0.000 2.315 79 I HA -0.189 3.981 4.170 0.000 0.000 0.248 79 I C 2.348 178.392 176.117 -0.121 0.000 1.117 79 I CA 0.736 62.012 61.300 -0.039 0.000 1.404 79 I CB -0.013 38.006 38.000 0.032 0.000 1.071 79 I HN -0.083 nan 8.210 nan 0.000 0.419 80 A N 0.707 123.375 122.820 -0.253 0.000 1.897 80 A HA -0.083 4.237 4.320 0.000 0.000 0.215 80 A C 2.251 179.610 177.584 -0.375 0.000 1.181 80 A CA 1.050 52.727 52.037 -0.600 0.000 0.620 80 A CB -0.726 17.804 19.000 -0.783 0.000 0.821 80 A HN 0.328 nan 8.150 nan 0.000 0.443 81 L N -0.634 120.451 121.223 -0.229 0.000 2.083 81 L HA -0.202 4.138 4.340 0.000 0.000 0.209 81 L C 3.009 179.813 176.870 -0.110 0.000 1.083 81 L CA 1.070 55.824 54.840 -0.143 0.000 0.752 81 L CB -0.365 41.636 42.059 -0.097 0.000 0.899 81 L HN 0.447 nan 8.230 nan 0.000 0.433 82 A N -0.236 122.524 122.820 -0.099 0.000 1.929 82 A HA -0.098 4.222 4.320 0.000 0.000 0.216 82 A C 2.199 179.749 177.584 -0.057 0.000 1.176 82 A CA 1.093 53.093 52.037 -0.061 0.000 0.628 82 A CB -0.463 18.513 19.000 -0.041 0.000 0.816 82 A HN 0.331 nan 8.150 nan 0.000 0.444 83 I N -0.380 120.142 120.570 -0.080 0.000 2.252 83 I HA -0.162 4.008 4.170 0.000 0.000 0.245 83 I C 2.655 178.738 176.117 -0.057 0.000 1.102 83 I CA 1.113 62.381 61.300 -0.054 0.000 1.385 83 I CB -0.472 37.504 38.000 -0.041 0.000 1.064 83 I HN 0.396 nan 8.210 nan 0.000 0.414 84 G N -0.102 108.647 108.800 -0.085 0.000 2.448 84 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 84 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 84 G C 1.615 176.489 174.900 -0.043 0.000 1.127 84 G CA 1.324 46.389 45.100 -0.058 0.000 0.766 84 G HN 0.294 nan 8.290 nan 0.000 0.552 85 T N 1.376 115.903 114.554 -0.045 0.000 2.851 85 T HA 0.157 4.508 4.350 0.000 0.000 0.262 85 T C 2.830 177.513 174.700 -0.028 0.000 1.043 85 T CA 1.065 63.146 62.100 -0.033 0.000 1.140 85 T CB -0.254 68.596 68.868 -0.030 0.000 0.872 85 T HN 0.335 nan 8.240 nan 0.000 0.446 86 A N 1.211 124.014 122.820 -0.028 0.000 1.978 86 A HA -0.025 4.295 4.320 0.000 0.000 0.220 86 A C 2.174 179.736 177.584 -0.037 0.000 1.170 86 A CA 1.137 53.159 52.037 -0.024 0.000 0.636 86 A CB -0.723 18.267 19.000 -0.017 0.000 0.810 86 A HN 0.342 nan 8.150 nan 0.000 0.448 87 L N -1.279 119.916 121.223 -0.046 0.000 2.072 87 L HA -0.045 4.295 4.340 0.000 0.000 0.205 87 L C 2.298 179.144 176.870 -0.040 0.000 1.079 87 L CA 1.427 56.231 54.840 -0.059 0.000 0.752 87 L CB -0.690 41.336 42.059 -0.055 0.000 0.906 87 L HN 0.390 nan 8.230 nan 0.000 0.436 88 L N -0.680 120.526 121.223 -0.030 0.000 2.017 88 L HA -0.227 4.113 4.340 0.000 0.000 0.208 88 L C 2.455 179.314 176.870 -0.019 0.000 1.073 88 L CA 1.826 56.652 54.840 -0.023 0.000 0.745 88 L CB -0.507 41.541 42.059 -0.020 0.000 0.894 88 L HN 0.158 nan 8.230 nan 0.000 0.432 89 K N -0.954 119.435 120.400 -0.018 0.000 1.973 89 K HA -0.123 4.197 4.320 0.000 0.000 0.212 89 K C 2.108 178.701 176.600 -0.012 0.000 1.047 89 K CA 1.517 57.796 56.287 -0.013 0.000 0.937 89 K CB -0.673 31.820 32.500 -0.012 0.000 0.721 89 K HN 0.395 nan 8.250 nan 0.000 0.440 90 A N 1.397 124.208 122.820 -0.014 0.000 1.944 90 A HA -0.275 4.045 4.320 0.000 0.000 0.222 90 A C 2.163 179.743 177.584 -0.007 0.000 1.237 90 A CA 1.911 53.941 52.037 -0.011 0.000 0.668 90 A CB -1.078 17.910 19.000 -0.021 0.000 0.830 90 A HN 0.283 nan 8.150 nan 0.000 0.471 91 L N -1.875 119.340 121.223 -0.013 0.000 2.093 91 L HA 0.031 4.371 4.340 0.000 0.000 0.208 91 L C 2.009 178.876 176.870 -0.005 0.000 1.085 91 L CA 0.790 55.625 54.840 -0.009 0.000 0.755 91 L CB -1.027 41.022 42.059 -0.016 0.000 0.904 91 L HN 0.792 nan 8.230 nan 0.000 0.435 92 G N -0.263 108.533 108.800 -0.006 0.000 2.574 92 G HA2 -0.494 3.466 3.960 0.000 0.000 0.286 92 G HA3 -0.494 3.466 3.960 0.000 0.000 0.286 92 G C 0.756 175.654 174.900 -0.004 0.000 1.212 92 G CA 0.759 45.857 45.100 -0.004 0.000 0.979 92 G HN 0.332 nan 8.290 nan 0.000 0.557 93 E N 0.718 120.917 120.200 -0.001 0.000 2.418 93 E HA 0.113 4.463 4.350 0.000 0.000 0.197 93 E C 1.495 178.095 176.600 -0.001 0.000 1.026 93 E CA 1.662 58.061 56.400 -0.001 0.000 0.862 93 E CB -0.594 29.107 29.700 0.002 0.000 0.799 93 E HN 1.416 nan 8.360 nan 0.000 0.518 94 R N -2.035 118.465 120.500 -0.001 0.000 3.641 94 R HA -0.145 4.195 4.340 0.000 0.000 0.286 94 R C 0.653 176.956 176.300 0.005 0.000 1.153 94 R CA 0.821 56.921 56.100 -0.001 0.000 0.775 94 R CB -2.947 27.348 30.300 -0.010 0.000 1.215 94 R HN 0.621 nan 8.270 nan 0.000 0.474 95 K N 1.117 121.521 120.400 0.008 0.000 2.298 95 K HA 0.445 4.765 4.320 0.000 0.000 0.280 95 K C 1.391 178.000 176.600 0.015 0.000 1.032 95 K CA 0.423 56.717 56.287 0.011 0.000 0.958 95 K CB 0.445 32.951 32.500 0.009 0.000 0.978 95 K HN 0.748 nan 8.250 nan 0.000 0.472 96 G N 0.842 109.653 108.800 0.019 0.000 2.155 96 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 96 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 96 G C 0.376 175.292 174.900 0.027 0.000 0.983 96 G CA 0.632 45.745 45.100 0.022 0.000 0.676 96 G HN 1.643 nan 8.290 nan 0.000 0.528 97 I N -3.569 117.019 120.570 0.029 0.000 2.797 97 I HA 0.507 4.677 4.170 0.000 0.000 0.310 97 I C 1.304 177.454 176.117 0.055 0.000 0.990 97 I CA -1.057 60.263 61.300 0.034 0.000 1.228 97 I CB 0.599 38.615 38.000 0.025 0.000 1.406 97 I HN -0.165 nan 8.210 nan 0.000 0.534 98 N N 1.701 120.441 118.700 0.066 0.000 2.084 98 N HA -0.159 4.581 4.740 0.000 0.000 0.190 98 N C 1.286 176.899 175.510 0.171 0.000 1.030 98 N CA 1.579 54.696 53.050 0.112 0.000 0.849 98 N CB -0.454 38.093 38.487 0.100 0.000 1.012 98 N HN 0.776 nan 8.380 nan 0.000 0.423 99 R N -2.401 118.147 120.500 0.081 0.000 2.600 99 R HA -0.175 4.165 4.340 0.000 0.000 0.244 99 R C -0.789 175.412 176.300 -0.165 0.000 0.725 99 R CA 0.883 56.950 56.100 -0.054 0.000 1.696 99 R CB -1.345 28.897 30.300 -0.096 0.000 1.218 99 R HN 0.142 nan 8.270 nan 0.000 0.546 100 F N 0.459 120.427 119.950 0.030 0.000 2.399 100 F HA 0.588 5.115 4.527 0.000 0.000 0.334 100 F C 0.987 176.810 175.800 0.039 0.000 1.097 100 F CA 0.321 58.344 58.000 0.039 0.000 1.076 100 F CB 1.915 40.940 39.000 0.041 0.000 1.162 100 F HN 0.151 nan 8.300 nan 0.000 0.495 101 G N 1.399 110.323 108.800 0.207 0.000 2.683 101 G HA2 0.470 4.430 3.960 0.000 0.000 0.299 101 G HA3 0.470 4.430 3.960 0.000 0.000 0.299 101 G C -2.247 172.753 174.900 0.167 0.000 1.432 101 G CA -0.485 44.702 45.100 0.143 0.000 0.978 101 G HN 0.550 nan 8.290 nan 0.000 0.513 102 D N 1.143 121.658 120.400 0.191 0.000 2.620 102 D HA 0.646 5.286 4.640 0.000 0.000 0.252 102 D C -1.685 174.832 176.300 0.362 0.000 1.207 102 D CA -0.366 53.777 54.000 0.238 0.000 0.884 102 D CB 1.256 42.196 40.800 0.234 0.000 1.262 102 D HN 0.136 nan 8.370 nan 0.000 0.552 103 F N 2.238 122.272 119.950 0.141 0.000 2.622 103 F HA 0.413 4.940 4.527 0.000 0.000 0.318 103 F C -1.120 174.802 175.800 0.203 0.000 1.135 103 F CA -0.504 57.580 58.000 0.141 0.000 1.015 103 F CB 2.041 41.089 39.000 0.081 0.000 1.275 103 F HN 0.147 nan 8.300 nan 0.000 0.457 104 T N 4.527 118.828 114.554 -0.421 0.000 2.767 104 T HA 0.826 5.176 4.350 0.000 0.000 0.284 104 T C -0.570 173.689 174.700 -0.735 0.000 0.973 104 T CA -0.474 61.404 62.100 -0.369 0.000 0.996 104 T CB 1.239 69.958 68.868 -0.249 0.000 0.927 104 T HN 0.793 nan 8.240 nan 0.000 0.456 105 A N 5.023 127.618 122.820 -0.376 0.000 2.398 105 A HA 0.826 5.147 4.320 0.000 0.000 0.301 105 A C -2.863 174.655 177.584 -0.110 0.000 1.041 105 A CA -1.865 50.021 52.037 -0.251 0.000 0.711 105 A CB 1.428 20.404 19.000 -0.040 0.000 1.240 105 A HN 0.551 nan 8.150 nan 0.000 0.420 106 P HA 0.496 nan 4.420 nan 0.000 0.286 106 P C -1.221 176.047 177.300 -0.053 0.000 1.261 106 P CA -0.461 62.604 63.100 -0.058 0.000 0.821 106 P CB 1.707 33.376 31.700 -0.052 0.000 1.013 107 L N 3.328 124.505 121.223 -0.077 0.000 2.388 107 L HA 0.405 4.745 4.340 0.000 0.000 0.267 107 L C 0.067 176.789 176.870 -0.247 0.000 0.995 107 L CA 0.357 55.101 54.840 -0.161 0.000 0.864 107 L CB -0.571 41.385 42.059 -0.172 0.000 1.216 107 L HN 0.417 nan 8.230 nan 0.000 0.430 108 D N 1.906 122.194 120.400 -0.187 0.000 3.845 108 D HA -0.301 4.339 4.640 0.000 0.000 0.144 108 D C 1.089 177.380 176.300 -0.014 0.000 0.889 108 D CA 1.802 55.741 54.000 -0.103 0.000 1.096 108 D CB -0.303 40.415 40.800 -0.136 0.000 0.515 108 D HN 0.730 nan 8.370 nan 0.000 0.525 109 E N 2.221 122.457 120.200 0.061 0.000 2.347 109 E HA 0.139 4.489 4.350 0.000 0.000 0.196 109 E C 0.639 177.269 176.600 0.050 0.000 1.008 109 E CA 1.098 57.536 56.400 0.063 0.000 0.852 109 E CB -0.291 29.463 29.700 0.090 0.000 0.783 109 E HN 0.505 nan 8.360 nan 0.000 0.505 110 A N 1.082 123.935 122.820 0.056 0.000 2.351 110 A HA 0.495 4.815 4.320 0.000 0.000 0.257 110 A C -0.450 177.132 177.584 -0.003 0.000 1.087 110 A CA -0.422 51.638 52.037 0.039 0.000 0.798 110 A CB 0.406 19.446 19.000 0.068 0.000 1.033 110 A HN 0.265 nan 8.150 nan 0.000 0.488 111 L N 2.878 124.094 121.223 -0.010 0.000 2.676 111 L HA 0.464 4.804 4.340 0.000 0.000 0.262 111 L C -1.578 175.274 176.870 -0.029 0.000 0.965 111 L CA -0.066 54.754 54.840 -0.034 0.000 0.920 111 L CB 1.391 43.426 42.059 -0.040 0.000 1.260 111 L HN 0.548 nan 8.230 nan 0.000 0.422 112 I N 3.758 124.309 120.570 -0.032 0.000 2.436 112 I HA 0.364 4.534 4.170 0.000 0.000 0.289 112 I C -0.241 175.887 176.117 0.018 0.000 1.010 112 I CA -0.489 60.800 61.300 -0.020 0.000 1.098 112 I CB 1.619 39.596 38.000 -0.038 0.000 1.266 112 I HN 0.674 nan 8.210 nan 0.000 0.434 113 H N 5.681 124.703 119.070 -0.080 0.000 2.458 113 H HA 0.690 5.246 4.556 0.000 0.000 0.330 113 H C -1.554 173.760 175.328 -0.023 0.000 1.111 113 H CA -0.594 55.418 56.048 -0.060 0.000 1.245 113 H CB 2.028 31.760 29.762 -0.050 0.000 1.456 113 H HN 0.362 nan 8.280 nan 0.000 0.488 114 V N 3.715 123.488 119.914 -0.235 0.000 2.638 114 V HA 0.237 4.357 4.120 0.000 0.000 0.306 114 V C -0.461 175.472 176.094 -0.268 0.000 1.052 114 V CA -0.709 61.461 62.300 -0.216 0.000 0.885 114 V CB 1.689 33.519 31.823 0.012 0.000 0.999 114 V HN 0.759 nan 8.190 nan 0.000 0.424 115 S N 4.997 120.576 115.700 -0.201 0.000 2.672 115 S HA 0.878 5.348 4.470 0.000 0.000 0.291 115 S C -1.070 173.580 174.600 0.082 0.000 1.145 115 S CA -0.500 57.677 58.200 -0.038 0.000 1.013 115 S CB 1.078 64.244 63.200 -0.056 0.000 1.017 115 S HN 0.819 nan 8.310 nan 0.000 0.487 116 L N 1.861 123.150 121.223 0.110 0.000 2.341 116 L HA 1.015 5.355 4.340 0.000 0.000 0.254 116 L C -1.298 175.592 176.870 0.033 0.000 1.040 116 L CA -0.715 54.174 54.840 0.082 0.000 0.837 116 L CB 1.786 43.901 42.059 0.094 0.000 1.425 116 L HN 0.514 nan 8.230 nan 0.000 0.414 117 D N 0.499 120.854 120.400 -0.074 0.000 2.764 117 D HA 0.364 5.004 4.640 0.000 0.000 0.227 117 D C -1.487 174.678 176.300 -0.225 0.000 1.347 117 D CA -0.184 53.627 54.000 -0.316 0.000 0.953 117 D CB 1.285 41.837 40.800 -0.415 0.000 1.476 117 D HN 0.749 nan 8.370 nan 0.000 0.585 118 L N 3.386 124.471 121.223 -0.229 0.000 2.385 118 L HA 0.287 4.627 4.340 0.000 0.000 0.285 118 L C 1.140 177.925 176.870 -0.142 0.000 1.125 118 L CA -0.084 54.677 54.840 -0.132 0.000 0.890 118 L CB 0.458 42.462 42.059 -0.092 0.000 1.251 118 L HN 0.453 nan 8.230 nan 0.000 0.445 119 S N -0.339 115.301 115.700 -0.101 0.000 2.554 119 S HA 0.273 4.743 4.470 0.000 0.000 0.227 119 S C 1.401 175.977 174.600 -0.041 0.000 1.050 119 S CA 0.239 58.389 58.200 -0.084 0.000 0.927 119 S CB 1.097 64.251 63.200 -0.077 0.000 0.859 119 S HN 0.813 nan 8.310 nan 0.000 0.494 120 G N 1.939 110.721 108.800 -0.029 0.000 2.176 120 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 120 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 120 G C -0.007 174.890 174.900 -0.004 0.000 0.979 120 G CA -0.191 44.900 45.100 -0.015 0.000 0.641 120 G HN 0.543 nan 8.290 nan 0.000 0.530 121 R N 1.173 121.672 120.500 -0.001 0.000 2.371 121 R HA 0.416 4.756 4.340 0.000 0.000 0.312 121 R C -2.804 173.517 176.300 0.036 0.000 0.980 121 R CA -1.806 54.305 56.100 0.017 0.000 0.867 121 R CB 2.373 32.684 30.300 0.018 0.000 1.163 121 R HN 0.155 nan 8.270 nan 0.000 0.492 122 P HA 0.028 nan 4.420 nan 0.000 0.276 122 P C -1.359 176.007 177.300 0.111 0.000 1.235 122 P CA 0.022 63.150 63.100 0.046 0.000 0.772 122 P CB 0.631 32.340 31.700 0.014 0.000 0.871 123 Y N 3.633 123.901 120.300 -0.053 0.000 2.424 123 Y HA 0.472 5.022 4.550 0.000 0.000 0.323 123 Y C -2.126 173.708 175.900 -0.110 0.000 1.174 123 Y CA -1.192 56.867 58.100 -0.068 0.000 1.060 123 Y CB 1.576 39.993 38.460 -0.070 0.000 1.314 123 Y HN 0.256 nan 8.280 nan 0.000 0.439 124 L N 6.163 126.934 121.223 -0.753 0.000 2.377 124 L HA 0.819 5.159 4.340 0.000 0.000 0.270 124 L C -0.592 175.925 176.870 -0.590 0.000 0.991 124 L CA -0.168 54.394 54.840 -0.463 0.000 0.851 124 L CB 1.380 43.307 42.059 -0.220 0.000 1.218 124 L HN 0.795 nan 8.230 nan 0.000 0.420 125 G N 3.783 112.478 108.800 -0.175 0.000 2.327 125 G HA2 0.364 4.324 3.960 0.000 0.000 0.302 125 G HA3 0.364 4.324 3.960 0.000 0.000 0.302 125 G C -1.718 173.293 174.900 0.186 0.000 1.113 125 G CA -0.194 45.031 45.100 0.209 0.000 0.921 125 G HN 0.621 nan 8.290 nan 0.000 0.425 126 Y N 2.613 122.917 120.300 0.007 0.000 2.402 126 Y HA 0.386 4.937 4.550 0.000 0.000 0.325 126 Y C -0.633 175.273 175.900 0.011 0.000 1.009 126 Y CA -1.163 56.927 58.100 -0.017 0.000 1.278 126 Y CB 1.226 39.664 38.460 -0.037 0.000 1.105 126 Y HN 0.540 nan 8.280 nan 0.000 0.476 127 N N 6.374 124.974 118.700 -0.167 0.000 2.898 127 N HA 0.455 5.195 4.740 0.000 0.000 0.245 127 N C -1.962 173.401 175.510 -0.246 0.000 1.185 127 N CA -0.358 52.622 53.050 -0.117 0.000 0.879 127 N CB 1.220 39.686 38.487 -0.034 0.000 1.157 127 N HN 0.339 nan 8.380 nan 0.000 0.503 128 L N 1.020 122.050 121.223 -0.322 0.000 2.470 128 L HA 0.596 4.936 4.340 0.000 0.000 0.268 128 L C -0.579 176.249 176.870 -0.069 0.000 0.964 128 L CA -0.412 54.254 54.840 -0.290 0.000 0.839 128 L CB 1.906 43.602 42.059 -0.605 0.000 1.276 128 L HN 0.465 nan 8.230 nan 0.000 0.403 129 E N 5.182 125.369 120.200 -0.022 0.000 2.256 129 E HA 0.534 4.885 4.350 0.000 0.000 0.243 129 E C -0.603 176.020 176.600 0.037 0.000 0.925 129 E CA -0.361 56.055 56.400 0.027 0.000 0.748 129 E CB 0.630 30.342 29.700 0.020 0.000 1.206 129 E HN 0.585 nan 8.360 nan 0.000 0.428 130 I N 3.894 124.503 120.570 0.065 0.000 2.436 130 I HA 0.189 4.359 4.170 0.000 0.000 0.289 130 I C -0.986 175.161 176.117 0.050 0.000 1.083 130 I CA -1.579 59.763 61.300 0.070 0.000 1.372 130 I CB 1.782 39.845 38.000 0.104 0.000 1.408 130 I HN 0.468 nan 8.210 nan 0.000 0.516 131 P HA -0.030 nan 4.420 nan 0.000 0.233 131 P C 0.251 177.561 177.300 0.017 0.000 1.167 131 P CA 0.704 63.819 63.100 0.025 0.000 0.770 131 P CB -0.126 31.587 31.700 0.021 0.000 0.837 132 T N -3.939 110.626 114.554 0.017 0.000 2.887 132 T HA 0.324 4.674 4.350 0.000 0.000 0.288 132 T C 0.836 175.535 174.700 -0.002 0.000 1.021 132 T CA -0.726 61.376 62.100 0.003 0.000 1.000 132 T CB 2.054 70.918 68.868 -0.005 0.000 1.034 132 T HN -0.110 nan 8.240 nan 0.000 0.467 133 Q N 0.218 120.010 119.800 -0.013 0.000 2.435 133 Q HA 0.144 4.485 4.340 0.000 0.000 0.207 133 Q C 0.516 176.489 176.000 -0.046 0.000 0.956 133 Q CA 0.627 56.415 55.803 -0.024 0.000 0.917 133 Q CB 0.250 28.974 28.738 -0.024 0.000 0.997 133 Q HN 0.505 nan 8.270 nan 0.000 0.497 134 R N -0.047 120.425 120.500 -0.046 0.000 2.522 134 R HA 0.260 4.600 4.340 0.000 0.000 0.273 134 R C -1.810 174.445 176.300 -0.075 0.000 1.133 134 R CA -0.343 55.719 56.100 -0.063 0.000 0.969 134 R CB 1.868 32.138 30.300 -0.050 0.000 1.235 134 R HN -0.078 nan 8.270 nan 0.000 0.433 135 V N 2.662 122.501 119.914 -0.125 0.000 2.357 135 V HA 0.866 4.986 4.120 0.000 0.000 0.284 135 V C 0.927 176.894 176.094 -0.210 0.000 1.018 135 V CA 0.203 62.374 62.300 -0.216 0.000 0.841 135 V CB 0.504 32.065 31.823 -0.437 0.000 0.991 135 V HN 1.047 nan 8.190 nan 0.000 0.437 136 G N 5.033 113.764 108.800 -0.115 0.000 2.565 136 G HA2 -0.309 3.651 3.960 0.000 0.000 0.295 136 G HA3 -0.309 3.651 3.960 0.000 0.000 0.295 136 G C 0.776 175.667 174.900 -0.015 0.000 1.165 136 G CA 1.003 46.074 45.100 -0.049 0.000 0.977 136 G HN 2.026 nan 8.290 nan 0.000 0.546 137 T N -2.773 111.799 114.554 0.031 0.000 3.174 137 T HA 0.485 4.835 4.350 0.000 0.000 0.269 137 T C 0.147 174.901 174.700 0.090 0.000 1.017 137 T CA 0.652 62.778 62.100 0.042 0.000 0.899 137 T CB 0.287 69.183 68.868 0.046 0.000 1.077 137 T HN 0.943 nan 8.240 nan 0.000 0.552 138 Y N 2.925 123.183 120.300 -0.070 0.000 2.425 138 Y HA 0.453 5.003 4.550 0.000 0.000 0.347 138 Y C -0.025 175.842 175.900 -0.056 0.000 0.976 138 Y CA -2.058 56.013 58.100 -0.049 0.000 1.190 138 Y CB 0.431 38.847 38.460 -0.073 0.000 1.136 138 Y HN 0.128 nan 8.280 nan 0.000 0.517 139 D N 3.609 123.774 120.400 -0.392 0.000 2.450 139 D HA -0.038 4.603 4.640 0.000 0.000 0.247 139 D C 0.843 176.814 176.300 -0.548 0.000 1.162 139 D CA 0.769 54.549 54.000 -0.366 0.000 0.879 139 D CB 1.359 42.010 40.800 -0.247 0.000 1.163 139 D HN 0.734 nan 8.370 nan 0.000 0.472 140 T N 3.047 117.449 114.554 -0.254 0.000 3.055 140 T HA -0.077 4.273 4.350 0.000 0.000 0.265 140 T C 1.549 176.223 174.700 -0.042 0.000 1.111 140 T CA 0.676 62.707 62.100 -0.116 0.000 1.118 140 T CB 0.062 68.919 68.868 -0.018 0.000 0.909 140 T HN 0.463 nan 8.240 nan 0.000 0.501 141 Q N 0.143 119.902 119.800 -0.068 0.000 2.437 141 Q HA 0.026 4.366 4.340 0.000 0.000 0.210 141 Q C 1.391 177.386 176.000 -0.009 0.000 0.972 141 Q CA 0.638 56.431 55.803 -0.016 0.000 0.903 141 Q CB -0.029 28.704 28.738 -0.009 0.000 0.967 141 Q HN 0.360 nan 8.270 nan 0.000 0.486 142 L N -0.691 120.477 121.223 -0.091 0.000 2.478 142 L HA -0.077 4.263 4.340 0.000 0.000 0.223 142 L C 1.909 178.859 176.870 0.132 0.000 1.140 142 L CA 0.840 55.654 54.840 -0.044 0.000 0.842 142 L CB -0.260 41.638 42.059 -0.268 0.000 0.953 142 L HN 0.015 nan 8.230 nan 0.000 0.452 143 V N -0.784 119.245 119.914 0.191 0.000 2.307 143 V HA -0.268 3.852 4.120 0.000 0.000 0.245 143 V C 2.449 178.694 176.094 0.251 0.000 1.045 143 V CA 1.635 64.128 62.300 0.322 0.000 1.024 143 V CB -0.506 31.586 31.823 0.448 0.000 0.651 143 V HN 0.473 nan 8.190 nan 0.000 0.449 144 E N -0.285 119.877 120.200 -0.064 0.000 2.097 144 E HA -0.329 4.021 4.350 0.000 0.000 0.196 144 E C 2.318 178.841 176.600 -0.128 0.000 1.000 144 E CA 1.743 57.796 56.400 -0.577 0.000 0.804 144 E CB -0.186 28.991 29.700 -0.872 0.000 0.740 144 E HN 0.676 nan 8.360 nan 0.000 0.454 145 H N -0.840 118.166 119.070 -0.108 0.000 2.495 145 H HA -0.084 4.472 4.556 0.000 0.000 0.287 145 H C 1.590 176.883 175.328 -0.058 0.000 1.033 145 H CA 1.127 57.123 56.048 -0.086 0.000 1.307 145 H CB -0.235 29.465 29.762 -0.105 0.000 1.401 145 H HN 0.282 nan 8.280 nan 0.000 0.555 146 F N -0.085 119.846 119.950 -0.030 0.000 2.084 146 F HA -0.140 4.387 4.527 0.000 0.000 0.296 146 F C 1.903 177.566 175.800 -0.230 0.000 1.111 146 F CA 1.384 59.268 58.000 -0.193 0.000 1.224 146 F CB -0.740 38.063 39.000 -0.328 0.000 0.991 146 F HN 0.031 nan 8.300 nan 0.000 0.471 147 F N 0.187 120.229 119.950 0.154 0.000 2.293 147 F HA -0.179 4.348 4.527 0.000 0.000 0.300 147 F C 2.495 178.228 175.800 -0.111 0.000 1.086 147 F CA 1.098 59.072 58.000 -0.042 0.000 1.375 147 F CB -0.615 38.358 39.000 -0.046 0.000 1.045 147 F HN 0.100 nan 8.300 nan 0.000 0.516 148 Q N 0.421 120.258 119.800 0.061 0.000 2.083 148 Q HA -0.115 4.225 4.340 0.000 0.000 0.198 148 Q C 2.143 178.123 176.000 -0.033 0.000 0.969 148 Q CA 2.031 57.820 55.803 -0.025 0.000 0.838 148 Q CB -0.377 28.300 28.738 -0.102 0.000 0.900 148 Q HN 0.181 nan 8.270 nan 0.000 0.436 149 S N 0.091 115.779 115.700 -0.021 0.000 2.387 149 S HA -0.047 4.423 4.470 0.000 0.000 0.226 149 S C 1.730 176.245 174.600 -0.142 0.000 1.026 149 S CA 0.900 59.061 58.200 -0.065 0.000 0.972 149 S CB -0.292 62.853 63.200 -0.091 0.000 0.814 149 S HN 0.488 nan 8.310 nan 0.000 0.477 150 L N 1.347 122.431 121.223 -0.232 0.000 2.141 150 L HA 0.016 4.356 4.340 0.000 0.000 0.209 150 L C 1.965 178.796 176.870 -0.064 0.000 1.094 150 L CA 1.014 55.725 54.840 -0.213 0.000 0.763 150 L CB -0.108 41.755 42.059 -0.327 0.000 0.908 150 L HN 0.105 nan 8.230 nan 0.000 0.437 151 V N 0.138 120.034 119.914 -0.030 0.000 2.591 151 V HA -0.150 3.970 4.120 0.000 0.000 0.249 151 V C 2.106 178.190 176.094 -0.016 0.000 1.053 151 V CA 1.344 63.645 62.300 0.002 0.000 1.068 151 V CB -0.596 31.228 31.823 0.002 0.000 0.689 151 V HN 0.493 nan 8.190 nan 0.000 0.462 152 N N 0.695 119.374 118.700 -0.034 0.000 2.142 152 N HA -0.121 4.619 4.740 0.000 0.000 0.186 152 N C 1.961 177.455 175.510 -0.027 0.000 1.023 152 N CA 2.027 55.059 53.050 -0.030 0.000 0.852 152 N CB -0.412 38.055 38.487 -0.033 0.000 0.998 152 N HN 0.668 nan 8.380 nan 0.000 0.424 153 T N -3.919 110.613 114.554 -0.037 0.000 3.051 153 T HA 0.170 4.520 4.350 0.000 0.000 0.255 153 T C 1.918 176.602 174.700 -0.027 0.000 1.085 153 T CA 0.399 62.479 62.100 -0.034 0.000 1.109 153 T CB -0.039 68.801 68.868 -0.047 0.000 0.921 153 T HN -0.048 nan 8.240 nan 0.000 0.488 154 S N 0.807 116.494 115.700 -0.022 0.000 2.406 154 S HA 0.294 4.764 4.470 0.000 0.000 0.228 154 S C 1.642 176.238 174.600 -0.007 0.000 1.020 154 S CA 0.918 59.112 58.200 -0.010 0.000 0.965 154 S CB -1.048 62.160 63.200 0.013 0.000 0.798 154 S HN 1.125 nan 8.310 nan 0.000 0.488 155 G N 1.639 110.436 108.800 -0.005 0.000 2.324 155 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 155 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 155 G C -0.306 174.593 174.900 -0.002 0.000 1.079 155 G CA 0.656 45.755 45.100 -0.003 0.000 1.026 155 G HN 0.557 nan 8.290 nan 0.000 0.506 156 M N 0.604 120.211 119.600 0.011 0.000 2.508 156 M HA 0.601 5.081 4.480 0.000 0.000 0.327 156 M C 0.015 176.330 176.300 0.024 0.000 1.160 156 M CA -0.515 54.795 55.300 0.017 0.000 0.980 156 M CB 1.542 34.175 32.600 0.055 0.000 1.693 156 M HN 0.092 nan 8.290 nan 0.000 0.452 157 T N 4.979 119.537 114.554 0.007 0.000 2.744 157 T HA 0.565 4.916 4.350 0.000 0.000 0.291 157 T C -1.114 173.574 174.700 -0.020 0.000 0.957 157 T CA -0.459 61.647 62.100 0.011 0.000 1.002 157 T CB 0.624 69.483 68.868 -0.014 0.000 0.919 157 T HN 0.489 nan 8.240 nan 0.000 0.468 158 L N 4.947 126.129 121.223 -0.068 0.000 2.441 158 L HA 0.414 4.754 4.340 0.000 0.000 0.270 158 L C -1.175 175.564 176.870 -0.218 0.000 0.973 158 L CA -0.510 54.282 54.840 -0.080 0.000 0.842 158 L CB 1.054 43.106 42.059 -0.012 0.000 1.239 158 L HN 0.635 nan 8.230 nan 0.000 0.406 159 H N 6.247 125.353 119.070 0.059 0.000 2.457 159 H HA 0.600 5.156 4.556 0.000 0.000 0.335 159 H C -0.764 174.503 175.328 -0.103 0.000 1.115 159 H CA -0.464 55.597 56.048 0.022 0.000 1.219 159 H CB 2.376 32.156 29.762 0.031 0.000 1.471 159 H HN 0.513 nan 8.280 nan 0.000 0.491 160 I N 3.635 124.198 120.570 -0.012 0.000 2.503 160 I HA 0.289 4.459 4.170 0.000 0.000 0.282 160 I C -0.209 175.826 176.117 -0.137 0.000 1.059 160 I CA -0.384 60.822 61.300 -0.158 0.000 1.081 160 I CB 1.454 39.264 38.000 -0.318 0.000 1.210 160 I HN 0.296 nan 8.210 nan 0.000 0.450 161 R N 4.631 125.085 120.500 -0.076 0.000 2.445 161 R HA 0.386 4.726 4.340 0.000 0.000 0.308 161 R C -0.569 175.704 176.300 -0.044 0.000 0.961 161 R CA -0.719 55.359 56.100 -0.036 0.000 0.862 161 R CB 2.567 32.902 30.300 0.058 0.000 1.144 161 R HN 0.542 nan 8.270 nan 0.000 0.447 162 Q N 3.897 123.654 119.800 -0.073 0.000 2.349 162 Q HA 0.155 4.495 4.340 0.000 0.000 0.254 162 Q C 0.268 176.251 176.000 -0.029 0.000 0.980 162 Q CA -0.141 55.628 55.803 -0.057 0.000 0.924 162 Q CB 0.792 29.487 28.738 -0.071 0.000 1.209 162 Q HN 0.683 nan 8.270 nan 0.000 0.445 163 L N 2.373 123.584 121.223 -0.020 0.000 2.375 163 L HA 0.421 4.761 4.340 0.000 0.000 0.215 163 L C 0.486 177.346 176.870 -0.018 0.000 1.108 163 L CA 0.116 54.942 54.840 -0.022 0.000 0.830 163 L CB 0.182 42.221 42.059 -0.034 0.000 0.959 163 L HN 0.596 nan 8.230 nan 0.000 0.457 164 A N -0.545 122.268 122.820 -0.012 0.000 2.599 164 A HA 0.738 5.058 4.320 0.000 0.000 0.294 164 A C -0.699 176.894 177.584 0.015 0.000 1.055 164 A CA 0.112 52.149 52.037 0.000 0.000 0.683 164 A CB 1.239 20.238 19.000 -0.001 0.000 1.278 164 A HN 0.070 nan 8.150 nan 0.000 0.412 165 G N -0.346 108.471 108.800 0.029 0.000 2.386 165 G HA2 0.503 4.463 3.960 0.000 0.000 0.302 165 G HA3 0.503 4.463 3.960 0.000 0.000 0.302 165 G C -0.703 174.228 174.900 0.050 0.000 1.629 165 G CA 0.319 45.450 45.100 0.052 0.000 0.917 165 G HN 0.728 nan 8.290 nan 0.000 0.676 166 E N -0.420 119.819 120.200 0.066 0.000 3.155 166 E HA 0.103 4.453 4.350 0.000 0.000 0.208 166 E C 0.722 177.342 176.600 0.035 0.000 1.060 166 E CA -0.479 55.948 56.400 0.045 0.000 1.522 166 E CB 0.420 30.144 29.700 0.040 0.000 1.433 166 E HN 0.367 nan 8.360 nan 0.000 0.709 167 N N 1.040 119.756 118.700 0.028 0.000 2.470 167 N HA 0.035 4.775 4.740 0.000 0.000 0.268 167 N C 0.286 175.819 175.510 0.039 0.000 1.136 167 N CA 0.223 53.252 53.050 -0.035 0.000 0.961 167 N CB 1.346 39.678 38.487 -0.258 0.000 1.067 167 N HN -0.019 nan 8.380 nan 0.000 0.468 168 S N 2.251 117.981 115.700 0.049 0.000 2.402 168 S HA -0.152 4.318 4.470 0.000 0.000 0.229 168 S C 1.438 176.141 174.600 0.172 0.000 1.021 168 S CA 0.763 59.020 58.200 0.096 0.000 0.974 168 S CB -0.332 62.905 63.200 0.062 0.000 0.800 168 S HN 0.742 nan 8.310 nan 0.000 0.484 169 H N 0.556 119.677 119.070 0.085 0.000 2.423 169 H HA 0.018 4.574 4.556 0.000 0.000 0.297 169 H C 1.860 177.388 175.328 0.334 0.000 1.075 169 H CA 1.679 57.861 56.048 0.223 0.000 1.342 169 H CB -0.109 29.747 29.762 0.157 0.000 1.395 169 H HN 0.584 nan 8.280 nan 0.000 0.530 170 H N -1.030 118.141 119.070 0.168 0.000 2.403 170 H HA -0.023 4.533 4.556 0.000 0.000 0.298 170 H C 2.177 177.544 175.328 0.065 0.000 1.059 170 H CA 0.924 57.030 56.048 0.096 0.000 1.363 170 H CB 0.375 30.200 29.762 0.104 0.000 1.410 170 H HN 0.319 nan 8.280 nan 0.000 0.528 171 I N 0.653 121.351 120.570 0.214 0.000 2.202 171 I HA -0.252 3.918 4.170 0.000 0.000 0.242 171 I C 2.091 178.288 176.117 0.134 0.000 1.091 171 I CA 1.216 62.596 61.300 0.135 0.000 1.368 171 I CB -0.098 37.967 38.000 0.108 0.000 1.058 171 I HN 0.232 nan 8.210 nan 0.000 0.410 172 I N 0.441 121.131 120.570 0.199 0.000 2.252 172 I HA -0.272 3.898 4.170 0.000 0.000 0.245 172 I C 2.584 178.863 176.117 0.269 0.000 1.102 172 I CA 1.326 62.794 61.300 0.280 0.000 1.385 172 I CB -0.336 37.938 38.000 0.458 0.000 1.064 172 I HN 0.262 nan 8.210 nan 0.000 0.414 173 E N 1.416 121.703 120.200 0.145 0.000 2.031 173 E HA -0.246 4.104 4.350 0.000 0.000 0.193 173 E C 2.296 178.933 176.600 0.062 0.000 0.994 173 E CA 1.401 57.827 56.400 0.043 0.000 0.800 173 E CB -0.100 29.541 29.700 -0.098 0.000 0.752 173 E HN 0.441 nan 8.360 nan 0.000 0.447 174 A N 0.074 122.919 122.820 0.042 0.000 2.032 174 A HA -0.207 4.114 4.320 0.000 0.000 0.221 174 A C 2.317 179.917 177.584 0.026 0.000 1.165 174 A CA 2.092 54.136 52.037 0.013 0.000 0.645 174 A CB -0.874 18.131 19.000 0.009 0.000 0.807 174 A HN 0.357 nan 8.150 nan 0.000 0.453 175 T N -1.226 113.349 114.554 0.035 0.000 2.812 175 T HA -0.015 4.335 4.350 0.000 0.000 0.264 175 T C 1.417 176.105 174.700 -0.020 0.000 1.042 175 T CA 1.299 63.368 62.100 -0.052 0.000 1.140 175 T CB -0.356 68.435 68.868 -0.128 0.000 0.870 175 T HN 0.477 nan 8.240 nan 0.000 0.445 176 F N 1.297 121.318 119.950 0.118 0.000 2.407 176 F HA 0.129 4.656 4.527 0.000 0.000 0.299 176 F C 2.328 178.201 175.800 0.121 0.000 1.097 176 F CA 0.683 58.793 58.000 0.182 0.000 1.422 176 F CB -0.091 38.932 39.000 0.037 0.000 1.067 176 F HN 0.024 nan 8.300 nan 0.000 0.539 177 K N -0.092 120.381 120.400 0.121 0.000 2.062 177 K HA -0.045 4.275 4.320 0.000 0.000 0.205 177 K C 2.271 178.962 176.600 0.150 0.000 1.051 177 K CA 1.107 57.358 56.287 -0.059 0.000 0.941 177 K CB -0.275 32.095 32.500 -0.217 0.000 0.719 177 K HN 0.188 nan 8.250 nan 0.000 0.440 178 A N 0.560 123.492 122.820 0.187 0.000 1.970 178 A HA -0.090 4.230 4.320 0.000 0.000 0.216 178 A C 1.903 179.659 177.584 0.287 0.000 1.170 178 A CA 0.667 52.872 52.037 0.280 0.000 0.645 178 A CB -0.492 18.588 19.000 0.133 0.000 0.816 178 A HN 0.333 nan 8.150 nan 0.000 0.447 179 F N 1.380 121.385 119.950 0.092 0.000 2.075 179 F HA -0.051 4.476 4.527 0.000 0.000 0.297 179 F C 2.482 178.404 175.800 0.203 0.000 1.113 179 F CA 1.258 59.315 58.000 0.094 0.000 1.218 179 F CB -0.676 38.349 39.000 0.042 0.000 0.984 179 F HN 0.233 nan 8.300 nan 0.000 0.472 180 A N 0.600 123.525 122.820 0.175 0.000 1.917 180 A HA -0.247 4.073 4.320 0.000 0.000 0.219 180 A C 2.344 179.943 177.584 0.026 0.000 1.182 180 A CA 2.111 54.227 52.037 0.133 0.000 0.633 180 A CB -0.789 18.374 19.000 0.273 0.000 0.819 180 A HN 0.530 nan 8.150 nan 0.000 0.448 181 R N -1.260 119.266 120.500 0.043 0.000 2.200 181 R HA 0.166 4.506 4.340 0.000 0.000 0.208 181 R C 2.254 178.486 176.300 -0.114 0.000 1.033 181 R CA 0.773 56.815 56.100 -0.096 0.000 1.000 181 R CB -0.178 30.016 30.300 -0.177 0.000 0.906 181 R HN 0.516 nan 8.270 nan 0.000 0.462 182 A N 0.763 123.588 122.820 0.007 0.000 1.975 182 A HA 0.012 4.333 4.320 0.000 0.000 0.215 182 A C 1.954 179.518 177.584 -0.033 0.000 1.170 182 A CA 0.392 52.446 52.037 0.029 0.000 0.656 182 A CB -0.204 18.860 19.000 0.106 0.000 0.821 182 A HN 0.197 nan 8.150 nan 0.000 0.449 183 L N -0.464 120.684 121.223 -0.126 0.000 2.141 183 L HA -0.122 4.218 4.340 0.000 0.000 0.209 183 L C 2.682 179.643 176.870 0.152 0.000 1.094 183 L CA 1.681 56.470 54.840 -0.084 0.000 0.763 183 L CB -0.406 41.485 42.059 -0.280 0.000 0.908 183 L HN 0.545 nan 8.230 nan 0.000 0.437 184 R N -0.266 120.285 120.500 0.085 0.000 2.066 184 R HA -0.236 4.105 4.340 0.000 0.000 0.232 184 R C 2.255 178.540 176.300 -0.025 0.000 1.131 184 R CA 1.708 57.783 56.100 -0.043 0.000 0.955 184 R CB -0.299 29.829 30.300 -0.286 0.000 0.851 184 R HN 0.420 nan 8.270 nan 0.000 0.432 185 Q N -0.296 119.479 119.800 -0.042 0.000 2.135 185 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 185 Q C 1.715 177.731 176.000 0.028 0.000 0.981 185 Q CA 1.820 57.611 55.803 -0.019 0.000 0.856 185 Q CB -0.039 28.693 28.738 -0.010 0.000 0.902 185 Q HN 0.509 nan 8.270 nan 0.000 0.425 186 A N -0.093 122.752 122.820 0.041 0.000 1.975 186 A HA -0.079 4.241 4.320 0.000 0.000 0.215 186 A C 2.082 179.691 177.584 0.041 0.000 1.170 186 A CA 1.372 53.436 52.037 0.046 0.000 0.656 186 A CB -0.510 18.503 19.000 0.021 0.000 0.821 186 A HN 0.579 nan 8.150 nan 0.000 0.449 187 T N -1.506 113.085 114.554 0.063 0.000 3.055 187 T HA 0.064 4.414 4.350 0.000 0.000 0.265 187 T C 0.619 175.353 174.700 0.057 0.000 1.111 187 T CA 0.374 62.519 62.100 0.075 0.000 1.118 187 T CB -0.247 68.716 68.868 0.158 0.000 0.909 187 T HN 0.525 nan 8.240 nan 0.000 0.501 188 E N 2.580 122.804 120.200 0.039 0.000 2.390 188 E HA 0.276 4.626 4.350 0.000 0.000 0.261 188 E C 0.320 176.934 176.600 0.023 0.000 1.076 188 E CA -0.316 56.097 56.400 0.021 0.000 0.905 188 E CB 0.757 30.456 29.700 -0.002 0.000 0.984 188 E HN 0.495 nan 8.360 nan 0.000 0.427 189 T N -0.502 114.062 114.554 0.017 0.000 2.898 189 T HA 0.095 4.445 4.350 0.000 0.000 0.301 189 T C -0.164 174.547 174.700 0.018 0.000 1.049 189 T CA -0.842 61.269 62.100 0.018 0.000 1.095 189 T CB 1.013 69.889 68.868 0.013 0.000 0.976 189 T HN 0.331 nan 8.240 nan 0.000 0.539 190 D N 1.893 122.306 120.400 0.022 0.000 2.471 190 D HA 0.354 4.994 4.640 0.000 0.000 0.245 190 D C -2.627 173.683 176.300 0.017 0.000 1.116 190 D CA -2.473 51.541 54.000 0.023 0.000 0.853 190 D CB 1.159 41.980 40.800 0.035 0.000 1.123 190 D HN 0.248 nan 8.370 nan 0.000 0.540 191 P HA 0.176 nan 4.420 nan 0.000 0.250 191 P C -0.040 177.267 177.300 0.011 0.000 1.198 191 P CA 0.344 63.449 63.100 0.009 0.000 1.118 191 P CB -0.275 31.428 31.700 0.006 0.000 1.208 192 R N 0.000 120.507 120.500 0.012 0.000 2.786 192 R HA 0.000 4.340 4.340 0.000 0.000 0.208 192 R CA 0.000 56.108 56.100 0.014 0.000 0.921 192 R CB 0.000 30.310 30.300 0.017 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535