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 3jzt_1_C DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVLN AVGPRNGDSR DATA SEQUENCE VEGKLcNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQcL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.286 176.300 -0.023 0.000 2.045 34 D CA 0.000 54.002 54.000 0.003 0.000 0.868 34 D CB 0.000 40.809 40.800 0.014 0.000 0.688 35 L N 3.228 124.414 121.223 -0.062 0.000 2.005 35 L HA 0.234 4.574 4.340 0.001 0.000 0.207 35 L C 0.474 177.255 176.870 -0.148 0.000 1.072 35 L CA 1.841 56.592 54.840 -0.149 0.000 0.744 35 L CB 0.080 41.944 42.059 -0.324 0.000 0.895 35 L HN 0.453 nan 8.230 nan 0.000 0.433 36 I N 0.773 121.267 120.570 -0.126 0.000 2.382 36 I HA 0.242 4.413 4.170 0.001 0.000 0.285 36 I C -0.952 175.234 176.117 0.115 0.000 1.007 36 I CA -0.355 60.931 61.300 -0.023 0.000 1.142 36 I CB 1.238 39.219 38.000 -0.031 0.000 1.289 36 I HN -0.030 nan 8.210 nan 0.000 0.453 37 L N 7.580 128.857 121.223 0.089 0.000 2.343 37 L HA 0.563 4.903 4.340 0.001 0.000 0.275 37 L C -2.102 174.728 176.870 -0.066 0.000 1.056 37 L CA -2.019 52.849 54.840 0.047 0.000 0.804 37 L CB 0.814 42.876 42.059 0.005 0.000 1.203 37 L HN 0.297 nan 8.230 nan 0.000 0.440 38 P HA -0.048 nan 4.420 nan 0.000 0.268 38 P C 0.107 177.235 177.300 -0.286 0.000 1.205 38 P CA -0.027 62.573 63.100 -0.834 0.000 0.771 38 P CB 0.308 31.467 31.700 -0.902 0.000 0.858 39 F N 0.715 120.599 119.950 -0.109 0.000 2.804 39 F HA 0.395 4.923 4.527 0.001 0.000 0.303 39 F C -0.035 175.828 175.800 0.105 0.000 1.154 39 F CA -0.547 57.460 58.000 0.011 0.000 1.401 39 F CB -0.244 38.787 39.000 0.050 0.000 1.106 39 F HN 0.193 nan 8.300 nan 0.000 0.568 40 Y N 0.402 120.398 120.300 -0.505 0.000 2.755 40 Y HA 0.391 4.942 4.550 0.001 0.000 0.368 40 Y C -1.876 173.827 175.900 -0.328 0.000 1.177 40 Y CA -2.054 55.819 58.100 -0.378 0.000 1.290 40 Y CB 0.818 39.020 38.460 -0.430 0.000 1.415 40 Y HN -0.053 nan 8.280 nan 0.000 0.501 41 K N 3.220 123.192 120.400 -0.713 0.000 2.578 41 K HA 0.788 5.108 4.320 0.001 0.000 0.250 41 K C -1.360 174.916 176.600 -0.540 0.000 0.955 41 K CA -0.440 55.617 56.287 -0.383 0.000 0.825 41 K CB 1.964 34.270 32.500 -0.323 0.000 1.151 41 K HN 0.603 nan 8.250 nan 0.000 0.432 42 A N 3.056 125.787 122.820 -0.149 0.000 2.969 42 A HA 0.674 4.995 4.320 0.001 0.000 0.328 42 A C 0.814 178.415 177.584 0.029 0.000 1.355 42 A CA 0.291 52.270 52.037 -0.097 0.000 1.018 42 A CB -0.687 18.379 19.000 0.109 0.000 1.159 42 A HN 0.914 nan 8.150 nan 0.000 0.505 43 G N 1.624 110.390 108.800 -0.058 0.000 2.527 43 G HA2 -0.274 3.686 3.960 0.001 0.000 0.262 43 G HA3 -0.274 3.686 3.960 0.001 0.000 0.262 43 G C 1.036 175.926 174.900 -0.017 0.000 1.153 43 G CA 0.267 45.357 45.100 -0.017 0.000 0.954 43 G HN 0.453 nan 8.290 nan 0.000 0.552 44 K N 0.256 120.662 120.400 0.010 0.000 2.228 44 K HA 0.202 4.522 4.320 0.001 0.000 0.202 44 K C 1.412 178.008 176.600 -0.007 0.000 1.051 44 K CA 0.943 57.229 56.287 -0.001 0.000 0.960 44 K CB -0.197 32.307 32.500 0.007 0.000 0.743 44 K HN 0.429 nan 8.250 nan 0.000 0.458 45 V N 2.166 122.088 119.914 0.014 0.000 2.583 45 V HA 0.087 4.207 4.120 0.001 0.000 0.287 45 V C 0.238 176.305 176.094 -0.046 0.000 1.051 45 V CA -0.237 62.037 62.300 -0.043 0.000 1.010 45 V CB 1.433 33.258 31.823 0.003 0.000 0.988 45 V HN 0.039 nan 8.190 nan 0.000 0.478 46 S N 4.216 119.808 115.700 -0.179 0.000 2.532 46 S HA 0.727 5.198 4.470 0.001 0.000 0.299 46 S C -0.852 173.569 174.600 -0.297 0.000 1.105 46 S CA -0.406 57.715 58.200 -0.132 0.000 1.018 46 S CB 1.125 64.280 63.200 -0.074 0.000 1.021 46 S HN 0.439 nan 8.310 nan 0.000 0.483 47 F N 1.998 121.685 119.950 -0.438 0.000 2.443 47 F HA 0.602 5.129 4.527 0.001 0.000 0.335 47 F C -0.225 175.165 175.800 -0.682 0.000 1.104 47 F CA -0.753 56.961 58.000 -0.477 0.000 1.013 47 F CB 0.985 39.520 39.000 -0.774 0.000 1.136 47 F HN 0.508 nan 8.300 nan 0.000 0.470 48 Y N 0.559 120.939 120.300 0.132 0.000 2.570 48 Y HA 0.429 4.979 4.550 0.001 0.000 0.345 48 Y C -0.491 175.766 175.900 0.596 0.000 1.014 48 Y CA -1.094 57.202 58.100 0.327 0.000 1.063 48 Y CB 1.947 40.520 38.460 0.188 0.000 1.272 48 Y HN 0.409 nan 8.280 nan 0.000 0.477 49 Q N 1.257 121.465 119.800 0.680 0.000 2.340 49 Q HA 0.690 5.031 4.340 0.001 0.000 0.268 49 Q C -0.796 175.411 176.000 0.345 0.000 1.031 49 Q CA -0.430 55.643 55.803 0.451 0.000 0.804 49 Q CB 2.079 30.966 28.738 0.248 0.000 1.286 49 Q HN 1.014 nan 8.270 nan 0.000 0.448 50 G N 2.740 111.729 108.800 0.314 0.000 2.335 50 G HA2 0.096 4.056 3.960 0.001 0.000 0.291 50 G HA3 0.096 4.056 3.960 0.001 0.000 0.291 50 G C -1.712 173.299 174.900 0.186 0.000 1.261 50 G CA -0.727 44.511 45.100 0.230 0.000 0.871 50 G HN 0.545 nan 8.290 nan 0.000 0.491 51 D N -0.359 120.105 120.400 0.106 0.000 2.264 51 D HA 0.494 5.135 4.640 0.001 0.000 0.249 51 D C 1.368 177.617 176.300 -0.084 0.000 1.070 51 D CA -0.554 53.445 54.000 -0.002 0.000 0.912 51 D CB 1.910 42.739 40.800 0.048 0.000 1.193 51 D HN 0.230 nan 8.370 nan 0.000 0.427 52 L N 2.838 123.956 121.223 -0.174 0.000 1.973 52 L HA -0.128 4.212 4.340 0.001 0.000 0.208 52 L C 1.678 178.369 176.870 -0.300 0.000 1.073 52 L CA 1.807 56.487 54.840 -0.267 0.000 0.746 52 L CB -0.757 41.156 42.059 -0.244 0.000 0.891 52 L HN 0.556 nan 8.230 nan 0.000 0.433 53 D N -0.881 119.380 120.400 -0.233 0.000 2.254 53 D HA -0.211 4.430 4.640 0.001 0.000 0.201 53 D C 1.718 177.946 176.300 -0.121 0.000 0.998 53 D CA 1.907 55.777 54.000 -0.217 0.000 0.885 53 D CB -0.919 39.930 40.800 0.081 0.000 0.915 53 D HN 0.363 nan 8.370 nan 0.000 0.460 54 V N -0.120 119.768 119.914 -0.043 0.000 3.174 54 V HA 0.044 4.164 4.120 0.001 0.000 0.254 54 V C 2.627 178.782 176.094 0.103 0.000 1.120 54 V CA 0.249 62.608 62.300 0.097 0.000 1.114 54 V CB -0.355 31.580 31.823 0.187 0.000 0.756 54 V HN 0.126 nan 8.190 nan 0.000 0.467 55 L N -0.383 120.786 121.223 -0.090 0.000 2.109 55 L HA -0.038 4.303 4.340 0.001 0.000 0.207 55 L C 2.349 179.089 176.870 -0.215 0.000 1.086 55 L CA 1.477 56.215 54.840 -0.171 0.000 0.760 55 L CB -0.324 41.529 42.059 -0.344 0.000 0.910 55 L HN 0.244 nan 8.230 nan 0.000 0.437 56 I N 0.072 120.459 120.570 -0.306 0.000 2.179 56 I HA -0.319 3.851 4.170 0.001 0.000 0.242 56 I C 2.258 178.250 176.117 -0.208 0.000 1.088 56 I CA 1.536 62.631 61.300 -0.342 0.000 1.357 56 I CB -0.346 37.312 38.000 -0.570 0.000 1.051 56 I HN 0.344 nan 8.210 nan 0.000 0.409 57 N N 0.656 119.251 118.700 -0.175 0.000 2.166 57 N HA -0.184 4.557 4.740 0.001 0.000 0.186 57 N C 1.317 176.655 175.510 -0.287 0.000 1.019 57 N CA 1.728 54.636 53.050 -0.235 0.000 0.856 57 N CB -0.008 38.280 38.487 -0.331 0.000 0.993 57 N HN 0.201 nan 8.380 nan 0.000 0.426 58 F N -1.013 118.876 119.950 -0.101 0.000 2.706 58 F HA 0.372 4.899 4.527 0.001 0.000 0.313 58 F C 1.050 176.784 175.800 -0.110 0.000 1.096 58 F CA -0.221 57.731 58.000 -0.079 0.000 1.219 58 F CB 0.578 39.540 39.000 -0.063 0.000 1.051 58 F HN -0.005 nan 8.300 nan 0.000 0.568 59 L N -0.919 120.310 121.223 0.010 0.000 2.575 59 L HA 0.195 4.535 4.340 0.001 0.000 0.228 59 L C 0.017 176.844 176.870 -0.071 0.000 1.075 59 L CA 0.301 55.093 54.840 -0.080 0.000 0.867 59 L CB -0.145 41.767 42.059 -0.246 0.000 1.097 59 L HN 0.022 nan 8.230 nan 0.000 0.485 60 E N 1.009 121.161 120.200 -0.080 0.000 2.302 60 E HA -0.158 4.192 4.350 0.001 0.000 0.186 60 E C -2.252 174.316 176.600 -0.055 0.000 1.444 60 E CA -0.301 56.061 56.400 -0.063 0.000 0.671 60 E CB -1.018 28.659 29.700 -0.040 0.000 1.122 60 E HN 0.339 nan 8.360 nan 0.000 0.366 61 P HA 0.301 nan 4.420 nan 0.000 0.321 61 P C -0.007 177.280 177.300 -0.021 0.000 1.304 61 P CA -0.135 62.929 63.100 -0.061 0.000 0.759 61 P CB 0.982 32.619 31.700 -0.105 0.000 1.385 62 D N -2.110 118.279 120.400 -0.018 0.000 2.331 62 D HA 0.130 4.770 4.640 0.001 0.000 0.300 62 D C -0.242 176.048 176.300 -0.016 0.000 1.090 62 D CA 0.648 54.650 54.000 0.003 0.000 0.905 62 D CB 0.645 41.451 40.800 0.011 0.000 1.600 62 D HN 0.011 nan 8.370 nan 0.000 0.511 63 V N 2.460 122.358 119.914 -0.025 0.000 2.448 63 V HA 0.411 4.531 4.120 0.001 0.000 0.295 63 V C -0.652 175.416 176.094 -0.043 0.000 1.025 63 V CA -0.841 61.443 62.300 -0.027 0.000 0.859 63 V CB 2.377 34.189 31.823 -0.019 0.000 0.988 63 V HN -0.025 nan 8.190 nan 0.000 0.431 64 L N 6.621 127.815 121.223 -0.049 0.000 2.294 64 L HA 0.584 4.925 4.340 0.001 0.000 0.283 64 L C -0.072 176.776 176.870 -0.038 0.000 1.015 64 L CA 0.077 54.876 54.840 -0.068 0.000 0.831 64 L CB 1.457 43.455 42.059 -0.102 0.000 1.217 64 L HN 0.497 nan 8.230 nan 0.000 0.420 65 V N 4.371 124.285 119.914 0.000 0.000 2.963 65 V HA 0.283 4.404 4.120 0.001 0.000 0.306 65 V C 0.162 176.266 176.094 0.016 0.000 1.077 65 V CA -0.343 61.959 62.300 0.005 0.000 1.124 65 V CB 1.156 32.997 31.823 0.031 0.000 0.987 65 V HN 0.925 nan 8.190 nan 0.000 0.487 66 N N 1.823 120.507 118.700 -0.027 0.000 2.397 66 N HA 0.550 5.291 4.740 0.001 0.000 0.291 66 N C -0.764 174.733 175.510 -0.021 0.000 1.065 66 N CA -0.214 52.825 53.050 -0.018 0.000 0.884 66 N CB 1.828 40.281 38.487 -0.056 0.000 1.551 66 N HN 0.930 nan 8.380 nan 0.000 0.487 67 A N 2.373 125.193 122.820 -0.000 0.000 2.350 67 A HA 0.758 5.079 4.320 0.001 0.000 0.293 67 A C 0.076 177.692 177.584 0.053 0.000 1.231 67 A CA 0.217 52.266 52.037 0.021 0.000 0.883 67 A CB -0.537 18.474 19.000 0.018 0.000 1.133 67 A HN 0.885 nan 8.150 nan 0.000 0.533 68 A N 3.130 125.996 122.820 0.077 0.000 2.686 68 A HA 0.894 5.215 4.320 0.001 0.000 0.263 68 A C -0.176 177.489 177.584 0.134 0.000 1.264 68 A CA -0.418 51.673 52.037 0.090 0.000 0.799 68 A CB 0.864 19.927 19.000 0.106 0.000 1.363 68 A HN 0.918 nan 8.150 nan 0.000 0.507 69 N N -1.888 116.856 118.700 0.074 0.000 3.283 69 N HA 0.387 5.127 4.740 0.001 0.000 0.338 69 N C 0.959 176.483 175.510 0.024 0.000 1.517 69 N CA 0.056 53.174 53.050 0.114 0.000 0.733 69 N CB 0.398 38.975 38.487 0.150 0.000 1.797 69 N HN 0.736 nan 8.380 nan 0.000 0.637 70 G N 0.026 108.845 108.800 0.032 0.000 2.453 70 G HA2 -0.227 3.733 3.960 0.001 0.000 0.215 70 G HA3 -0.227 3.733 3.960 0.001 0.000 0.215 70 G C 0.620 175.532 174.900 0.019 0.000 1.201 70 G CA 0.856 45.968 45.100 0.021 0.000 0.784 70 G HN 0.712 nan 8.290 nan 0.000 0.545 71 D N 0.536 120.941 120.400 0.008 0.000 2.392 71 D HA 0.005 4.646 4.640 0.001 0.000 0.228 71 D C 1.485 177.762 176.300 -0.039 0.000 1.003 71 D CA 0.257 54.258 54.000 0.002 0.000 0.917 71 D CB 0.202 41.000 40.800 -0.002 0.000 0.890 71 D HN 0.280 nan 8.370 nan 0.000 0.532 72 L N -0.193 120.971 121.223 -0.100 0.000 4.625 72 L HA -0.286 4.055 4.340 0.001 0.000 0.428 72 L C 0.278 176.803 176.870 -0.575 0.000 1.129 72 L CA 0.622 55.301 54.840 -0.269 0.000 0.978 72 L CB -0.888 41.119 42.059 -0.086 0.000 2.043 72 L HN 0.138 nan 8.230 nan 0.000 0.847 73 R N 0.190 120.493 120.500 -0.330 0.000 2.490 73 R HA 0.209 4.550 4.340 0.001 0.000 0.280 73 R C 0.333 176.430 176.300 -0.339 0.000 1.077 73 R CA -0.318 55.620 56.100 -0.269 0.000 1.065 73 R CB 0.426 30.673 30.300 -0.087 0.000 1.003 73 R HN 0.136 nan 8.270 nan 0.000 0.470 74 H N 2.211 121.291 119.070 0.017 0.000 2.412 74 H HA 0.129 4.685 4.556 0.001 0.000 0.239 74 H C -0.133 175.195 175.328 0.000 0.000 1.388 74 H CA -0.306 55.746 56.048 0.006 0.000 1.148 74 H CB 0.131 29.904 29.762 0.017 0.000 1.637 74 H HN 0.283 nan 8.280 nan 0.000 0.542 75 V N -1.233 118.717 119.914 0.060 0.000 2.686 75 V HA 0.757 4.877 4.120 0.001 0.000 0.295 75 V C 0.979 177.084 176.094 0.019 0.000 1.057 75 V CA -0.113 62.208 62.300 0.036 0.000 1.012 75 V CB 1.162 32.989 31.823 0.008 0.000 1.006 75 V HN 0.673 nan 8.190 nan 0.000 0.477 76 G N 2.210 111.024 108.800 0.024 0.000 2.901 76 G HA2 0.289 4.249 3.960 0.001 0.000 0.654 76 G HA3 0.289 4.249 3.960 0.001 0.000 0.654 76 G C 0.701 175.608 174.900 0.012 0.000 1.550 76 G CA -0.151 44.959 45.100 0.016 0.000 0.978 76 G HN 2.631 nan 8.290 nan 0.000 0.566 77 G N -0.774 108.044 108.800 0.030 0.000 2.596 77 G HA2 -0.143 3.817 3.960 0.001 0.000 0.421 77 G HA3 -0.143 3.817 3.960 0.001 0.000 0.421 77 G C 1.623 176.527 174.900 0.006 0.000 1.364 77 G CA 2.294 47.412 45.100 0.030 0.000 0.954 77 G HN 1.935 nan 8.290 nan 0.000 0.524 78 V N 1.169 121.080 119.914 -0.004 0.000 2.343 78 V HA -0.039 4.082 4.120 0.001 0.000 0.247 78 V C 3.360 179.462 176.094 0.013 0.000 1.051 78 V CA 3.155 65.463 62.300 0.014 0.000 1.036 78 V CB -1.190 30.648 31.823 0.025 0.000 0.654 78 V HN 1.094 nan 8.190 nan 0.000 0.451 79 A N 0.292 123.125 122.820 0.022 0.000 1.858 79 A HA -0.273 4.048 4.320 0.001 0.000 0.216 79 A C 2.245 179.840 177.584 0.018 0.000 1.190 79 A CA 2.243 54.305 52.037 0.041 0.000 0.617 79 A CB -0.616 18.499 19.000 0.191 0.000 0.827 79 A HN 0.484 nan 8.150 nan 0.000 0.443 80 R N 0.140 120.668 120.500 0.047 0.000 2.154 80 R HA -0.206 4.134 4.340 0.001 0.000 0.236 80 R C 2.186 178.501 176.300 0.026 0.000 1.121 80 R CA 2.692 58.819 56.100 0.045 0.000 0.915 80 R CB -1.277 29.049 30.300 0.043 0.000 0.856 80 R HN 0.470 nan 8.270 nan 0.000 0.431 81 A N 0.336 123.166 122.820 0.016 0.000 1.893 81 A HA -0.309 4.011 4.320 0.001 0.000 0.222 81 A C 2.450 180.055 177.584 0.035 0.000 1.309 81 A CA 2.599 54.643 52.037 0.011 0.000 0.681 81 A CB -1.199 17.780 19.000 -0.035 0.000 0.842 81 A HN 0.500 nan 8.150 nan 0.000 0.468 82 I N -0.855 119.711 120.570 -0.006 0.000 2.127 82 I HA -0.282 3.889 4.170 0.001 0.000 0.241 82 I C 2.400 178.547 176.117 0.049 0.000 1.075 82 I CA 1.837 63.134 61.300 -0.004 0.000 1.334 82 I CB -0.500 37.458 38.000 -0.070 0.000 1.040 82 I HN 0.420 nan 8.210 nan 0.000 0.405 83 D N 0.789 121.171 120.400 -0.029 0.000 2.120 83 D HA -0.182 4.458 4.640 0.001 0.000 0.191 83 D C 2.262 178.586 176.300 0.040 0.000 0.994 83 D CA 1.691 55.677 54.000 -0.023 0.000 0.838 83 D CB -0.332 40.448 40.800 -0.034 0.000 0.976 83 D HN 0.061 nan 8.370 nan 0.000 0.447 84 V N 0.397 120.343 119.914 0.052 0.000 2.363 84 V HA -0.289 3.832 4.120 0.001 0.000 0.254 84 V C 2.367 178.507 176.094 0.077 0.000 1.074 84 V CA 2.058 64.393 62.300 0.059 0.000 1.069 84 V CB -0.695 31.169 31.823 0.069 0.000 0.659 84 V HN 0.254 nan 8.190 nan 0.000 0.455 85 F N 1.754 121.681 119.950 -0.038 0.000 2.206 85 F HA -0.104 4.423 4.527 0.001 0.000 0.298 85 F C 2.331 178.107 175.800 -0.040 0.000 1.090 85 F CA 1.636 59.610 58.000 -0.043 0.000 1.323 85 F CB -0.407 38.559 39.000 -0.057 0.000 1.028 85 F HN 0.267 nan 8.300 nan 0.000 0.492 86 T N -1.556 113.028 114.554 0.050 0.000 3.434 86 T HA 0.242 4.592 4.350 0.001 0.000 0.249 86 T C 1.350 176.000 174.700 -0.083 0.000 1.050 86 T CA 0.209 62.275 62.100 -0.058 0.000 0.952 86 T CB -1.269 67.626 68.868 0.045 0.000 1.046 86 T HN 0.565 nan 8.240 nan 0.000 0.590 87 G N 0.937 109.674 108.800 -0.104 0.000 2.424 87 G HA2 0.062 4.022 3.960 0.001 0.000 0.290 87 G HA3 0.062 4.022 3.960 0.001 0.000 0.290 87 G C 1.146 176.030 174.900 -0.027 0.000 0.912 87 G CA 0.161 45.223 45.100 -0.064 0.000 1.142 87 G HN 1.782 nan 8.290 nan 0.000 0.501 88 G N -0.827 107.971 108.800 -0.004 0.000 2.176 88 G HA2 -0.325 3.635 3.960 0.001 0.000 0.253 88 G HA3 -0.325 3.635 3.960 0.001 0.000 0.253 88 G C 1.200 176.112 174.900 0.021 0.000 0.979 88 G CA 1.180 46.289 45.100 0.014 0.000 0.641 88 G HN 0.907 nan 8.290 nan 0.000 0.530 89 K N -0.431 119.976 120.400 0.012 0.000 2.217 89 K HA 0.228 4.549 4.320 0.001 0.000 0.202 89 K C 2.431 179.059 176.600 0.046 0.000 1.051 89 K CA 1.158 57.457 56.287 0.020 0.000 0.952 89 K CB -0.049 32.455 32.500 0.006 0.000 0.736 89 K HN 0.397 nan 8.250 nan 0.000 0.453 90 L N 1.224 122.473 121.223 0.044 0.000 1.989 90 L HA -0.216 4.124 4.340 0.001 0.000 0.211 90 L C 2.239 179.183 176.870 0.123 0.000 1.071 90 L CA 1.854 56.731 54.840 0.062 0.000 0.749 90 L CB -0.615 41.392 42.059 -0.087 0.000 0.890 90 L HN 0.063 nan 8.230 nan 0.000 0.431 91 T N -0.713 113.903 114.554 0.104 0.000 2.777 91 T HA -0.179 4.172 4.350 0.001 0.000 0.266 91 T C 1.916 176.704 174.700 0.147 0.000 1.040 91 T CA 1.398 63.612 62.100 0.189 0.000 1.141 91 T CB -0.080 68.889 68.868 0.168 0.000 0.868 91 T HN 0.280 nan 8.240 nan 0.000 0.444 92 K N 0.528 120.982 120.400 0.089 0.000 2.001 92 K HA -0.128 4.193 4.320 0.001 0.000 0.214 92 K C 2.548 179.177 176.600 0.050 0.000 1.050 92 K CA 1.222 57.543 56.287 0.057 0.000 0.934 92 K CB -0.098 32.418 32.500 0.028 0.000 0.718 92 K HN 0.041 nan 8.250 nan 0.000 0.443 93 R N 0.547 121.066 120.500 0.032 0.000 2.127 93 R HA -0.072 4.268 4.340 0.001 0.000 0.238 93 R C 2.382 178.655 176.300 -0.044 0.000 1.134 93 R CA 1.044 57.093 56.100 -0.087 0.000 0.975 93 R CB -0.701 29.510 30.300 -0.148 0.000 0.865 93 R HN 0.173 nan 8.270 nan 0.000 0.447 94 S N 0.749 116.585 115.700 0.228 0.000 2.336 94 S HA -0.087 4.383 4.470 0.001 0.000 0.214 94 S C 1.785 176.537 174.600 0.254 0.000 1.032 94 S CA 1.092 59.520 58.200 0.380 0.000 1.001 94 S CB -0.099 63.345 63.200 0.408 0.000 0.953 94 S HN 0.211 nan 8.310 nan 0.000 0.430 95 K N 1.062 121.565 120.400 0.172 0.000 2.189 95 K HA -0.167 4.153 4.320 0.001 0.000 0.207 95 K C 2.082 178.739 176.600 0.094 0.000 1.046 95 K CA 1.423 57.781 56.287 0.118 0.000 0.928 95 K CB -0.070 32.478 32.500 0.080 0.000 0.720 95 K HN 0.393 nan 8.250 nan 0.000 0.458 96 E N -1.003 119.242 120.200 0.075 0.000 2.072 96 E HA -0.191 4.160 4.350 0.001 0.000 0.190 96 E C 1.731 178.357 176.600 0.042 0.000 0.982 96 E CA 0.890 57.306 56.400 0.027 0.000 0.803 96 E CB -0.139 29.548 29.700 -0.021 0.000 0.755 96 E HN 0.351 nan 8.360 nan 0.000 0.453 97 Y N 1.437 121.704 120.300 -0.055 0.000 2.241 97 Y HA -0.241 4.310 4.550 0.001 0.000 0.286 97 Y C 1.814 177.736 175.900 0.037 0.000 1.166 97 Y CA 1.368 59.457 58.100 -0.018 0.000 1.203 97 Y CB -0.129 38.406 38.460 0.125 0.000 0.977 97 Y HN -0.019 nan 8.280 nan 0.000 0.529 98 L N -0.076 121.180 121.223 0.056 0.000 2.131 98 L HA -0.157 4.183 4.340 0.001 0.000 0.206 98 L C 2.244 179.056 176.870 -0.098 0.000 1.087 98 L CA 1.157 55.980 54.840 -0.028 0.000 0.767 98 L CB -0.391 41.734 42.059 0.109 0.000 0.917 98 L HN 0.123 nan 8.230 nan 0.000 0.441 99 K N -0.721 119.643 120.400 -0.061 0.000 2.286 99 K HA -0.173 4.147 4.320 0.001 0.000 0.203 99 K C 1.884 178.423 176.600 -0.101 0.000 1.045 99 K CA 1.575 57.824 56.287 -0.063 0.000 0.935 99 K CB -0.192 32.285 32.500 -0.039 0.000 0.737 99 K HN 0.222 nan 8.250 nan 0.000 0.460 100 S N -0.856 114.741 115.700 -0.173 0.000 2.687 100 S HA 0.186 4.657 4.470 0.001 0.000 0.247 100 S C -0.048 174.410 174.600 -0.236 0.000 1.050 100 S CA -0.554 57.542 58.200 -0.173 0.000 1.063 100 S CB 0.596 63.706 63.200 -0.150 0.000 1.039 100 S HN 0.094 nan 8.310 nan 0.000 0.580 101 S N 0.497 115.970 115.700 -0.379 0.000 2.656 101 S HA 0.424 4.894 4.470 0.001 0.000 0.273 101 S C -1.658 172.732 174.600 -0.351 0.000 1.168 101 S CA -0.877 57.058 58.200 -0.442 0.000 0.817 101 S CB 1.711 64.496 63.200 -0.692 0.000 1.146 101 S HN 0.424 nan 8.310 nan 0.000 0.475 102 K N 0.987 121.304 120.400 -0.138 0.000 2.174 102 K HA 0.699 5.019 4.320 0.001 0.000 0.275 102 K C 0.014 176.689 176.600 0.125 0.000 1.015 102 K CA -0.501 55.789 56.287 0.005 0.000 0.933 102 K CB 0.901 33.425 32.500 0.040 0.000 1.025 102 K HN 0.702 nan 8.250 nan 0.000 0.463 103 A N 4.338 127.223 122.820 0.108 0.000 2.346 103 A HA 0.304 4.625 4.320 0.001 0.000 0.252 103 A C 0.012 177.675 177.584 0.132 0.000 1.089 103 A CA -0.502 51.633 52.037 0.162 0.000 0.797 103 A CB 0.105 19.163 19.000 0.098 0.000 1.047 103 A HN 0.790 nan 8.150 nan 0.000 0.494 104 I N 0.711 121.347 120.570 0.110 0.000 2.428 104 I HA 0.409 4.579 4.170 0.001 0.000 0.289 104 I C 0.687 176.814 176.117 0.016 0.000 1.019 104 I CA -0.029 61.302 61.300 0.051 0.000 1.351 104 I CB 1.507 39.509 38.000 0.003 0.000 1.412 104 I HN 0.639 nan 8.210 nan 0.000 0.513 105 A N 8.287 131.109 122.820 0.003 0.000 2.260 105 A HA 0.607 4.928 4.320 0.001 0.000 0.314 105 A C -2.438 175.121 177.584 -0.042 0.000 1.257 105 A CA -1.728 50.300 52.037 -0.015 0.000 0.871 105 A CB 0.061 19.057 19.000 -0.006 0.000 1.166 105 A HN 0.383 nan 8.150 nan 0.000 0.522 106 P HA 0.125 nan 4.420 nan 0.000 0.259 106 P C 1.128 178.377 177.300 -0.084 0.000 1.163 106 P CA 2.249 65.287 63.100 -0.104 0.000 0.760 106 P CB 0.455 32.071 31.700 -0.139 0.000 0.762 107 G N 1.972 110.719 108.800 -0.089 0.000 2.195 107 G HA2 -0.200 3.761 3.960 0.001 0.000 0.224 107 G HA3 -0.200 3.761 3.960 0.001 0.000 0.224 107 G C 0.124 174.990 174.900 -0.055 0.000 0.990 107 G CA -0.288 44.772 45.100 -0.068 0.000 0.639 107 G HN 0.580 nan 8.290 nan 0.000 0.514 108 N N -0.117 118.550 118.700 -0.056 0.000 2.380 108 N HA 0.831 5.571 4.740 0.001 0.000 0.290 108 N C -0.319 175.153 175.510 -0.063 0.000 1.236 108 N CA 0.188 53.211 53.050 -0.045 0.000 0.780 108 N CB 2.013 40.486 38.487 -0.022 0.000 1.438 108 N HN 0.844 nan 8.380 nan 0.000 0.491 109 A N 0.363 123.146 122.820 -0.062 0.000 2.572 109 A HA 0.755 5.075 4.320 0.001 0.000 0.295 109 A C -1.611 175.919 177.584 -0.089 0.000 1.072 109 A CA -0.480 51.502 52.037 -0.091 0.000 0.691 109 A CB 1.187 20.127 19.000 -0.100 0.000 1.291 109 A HN 0.353 nan 8.150 nan 0.000 0.404 110 V N 1.224 121.044 119.914 -0.156 0.000 2.789 110 V HA 0.507 4.628 4.120 0.001 0.000 0.311 110 V C -0.986 174.991 176.094 -0.195 0.000 1.073 110 V CA -0.499 61.713 62.300 -0.146 0.000 0.921 110 V CB 1.741 33.450 31.823 -0.190 0.000 1.009 110 V HN 0.828 nan 8.190 nan 0.000 0.426 111 L N 4.928 126.132 121.223 -0.033 0.000 2.255 111 L HA 0.560 4.900 4.340 0.001 0.000 0.289 111 L C -0.893 176.138 176.870 0.268 0.000 1.046 111 L CA 0.148 55.004 54.840 0.027 0.000 0.816 111 L CB 0.368 42.449 42.059 0.038 0.000 1.197 111 L HN 0.418 nan 8.230 nan 0.000 0.427 112 F N 3.893 123.808 119.950 -0.058 0.000 2.404 112 F HA 0.285 4.813 4.527 0.001 0.000 0.359 112 F C 0.927 176.709 175.800 -0.030 0.000 1.134 112 F CA -0.890 57.086 58.000 -0.041 0.000 1.160 112 F CB 0.048 39.020 39.000 -0.047 0.000 1.186 112 F HN 0.442 nan 8.300 nan 0.000 0.526 113 E N 3.160 123.453 120.200 0.154 0.000 2.366 113 E HA -0.063 4.288 4.350 0.001 0.000 0.266 113 E C 0.370 176.992 176.600 0.036 0.000 1.015 113 E CA 0.097 56.533 56.400 0.061 0.000 0.906 113 E CB 0.267 29.983 29.700 0.027 0.000 0.979 113 E HN 0.447 nan 8.360 nan 0.000 0.443 114 N N 1.763 120.472 118.700 0.016 0.000 2.721 114 N HA -0.187 4.553 4.740 0.001 0.000 0.249 114 N C 0.734 176.260 175.510 0.026 0.000 1.072 114 N CA 0.583 53.635 53.050 0.003 0.000 0.710 114 N CB -1.399 37.076 38.487 -0.021 0.000 0.993 114 N HN 0.272 nan 8.380 nan 0.000 0.547 115 V N -1.104 118.844 119.914 0.056 0.000 2.439 115 V HA -0.187 3.933 4.120 0.001 0.000 0.253 115 V C 1.488 177.607 176.094 0.042 0.000 1.074 115 V CA 1.696 64.032 62.300 0.060 0.000 1.076 115 V CB -0.189 31.693 31.823 0.099 0.000 0.664 115 V HN 0.358 nan 8.190 nan 0.000 0.461 116 L N -0.838 120.415 121.223 0.049 0.000 2.301 116 L HA 0.497 4.838 4.340 0.001 0.000 0.264 116 L C -0.087 176.814 176.870 0.052 0.000 1.016 116 L CA -1.024 53.842 54.840 0.043 0.000 0.821 116 L CB 1.727 43.820 42.059 0.057 0.000 1.346 116 L HN -0.101 nan 8.230 nan 0.000 0.429 117 E N 0.646 120.881 120.200 0.058 0.000 2.606 117 E HA -0.078 4.272 4.350 0.001 0.000 0.248 117 E C -0.182 176.530 176.600 0.187 0.000 1.005 117 E CA 0.868 57.334 56.400 0.110 0.000 0.946 117 E CB -0.204 29.555 29.700 0.097 0.000 0.928 117 E HN 0.521 nan 8.360 nan 0.000 0.494 118 H N 0.663 119.737 119.070 0.006 0.000 3.047 118 H HA -0.236 4.321 4.556 0.001 0.000 0.263 118 H C -0.809 174.524 175.328 0.008 0.000 1.168 118 H CA 1.050 57.101 56.048 0.005 0.000 1.152 118 H CB -1.431 28.330 29.762 -0.002 0.000 1.278 118 H HN 0.287 nan 8.280 nan 0.000 0.339 119 L N 0.924 122.193 121.223 0.077 0.000 2.377 119 L HA 0.557 4.898 4.340 0.001 0.000 0.270 119 L C -0.439 176.451 176.870 0.033 0.000 0.991 119 L CA -0.108 54.763 54.840 0.052 0.000 0.851 119 L CB 1.560 43.671 42.059 0.086 0.000 1.218 119 L HN 0.081 nan 8.230 nan 0.000 0.420 120 S N 3.087 118.793 115.700 0.010 0.000 2.489 120 S HA 0.704 5.174 4.470 0.001 0.000 0.291 120 S C -0.498 174.109 174.600 0.012 0.000 1.151 120 S CA -0.504 57.709 58.200 0.021 0.000 1.082 120 S CB 1.736 64.940 63.200 0.006 0.000 1.019 120 S HN 0.366 nan 8.310 nan 0.000 0.492 121 V N 4.009 123.940 119.914 0.029 0.000 2.472 121 V HA 0.435 4.556 4.120 0.001 0.000 0.290 121 V C -0.548 175.483 176.094 -0.105 0.000 1.037 121 V CA -0.716 61.563 62.300 -0.036 0.000 0.908 121 V CB 1.491 33.286 31.823 -0.046 0.000 0.985 121 V HN 0.661 nan 8.190 nan 0.000 0.454 122 L N 6.022 127.172 121.223 -0.120 0.000 2.301 122 L HA 0.509 4.850 4.340 0.001 0.000 0.278 122 L C 0.020 176.774 176.870 -0.193 0.000 1.022 122 L CA -0.155 54.595 54.840 -0.150 0.000 0.854 122 L CB 0.921 42.929 42.059 -0.085 0.000 1.226 122 L HN 0.572 nan 8.230 nan 0.000 0.429 123 N N 4.940 123.448 118.700 -0.321 0.000 2.405 123 N HA 0.333 5.073 4.740 0.001 0.000 0.260 123 N C -0.361 175.039 175.510 -0.182 0.000 1.152 123 N CA -0.027 52.864 53.050 -0.264 0.000 0.948 123 N CB 1.392 39.647 38.487 -0.387 0.000 1.111 123 N HN 0.699 nan 8.380 nan 0.000 0.485 124 A N 2.544 125.294 122.820 -0.117 0.000 2.290 124 A HA 0.463 4.783 4.320 0.001 0.000 0.310 124 A C 0.039 177.583 177.584 -0.067 0.000 1.202 124 A CA -0.646 51.327 52.037 -0.106 0.000 0.837 124 A CB 0.810 19.737 19.000 -0.122 0.000 1.139 124 A HN 0.414 nan 8.150 nan 0.000 0.509 125 V N 3.007 122.878 119.914 -0.072 0.000 2.347 125 V HA 0.569 4.689 4.120 0.001 0.000 0.280 125 V C 1.000 177.036 176.094 -0.097 0.000 1.021 125 V CA -0.014 62.260 62.300 -0.045 0.000 0.847 125 V CB 1.117 32.914 31.823 -0.044 0.000 0.990 125 V HN 1.105 nan 8.190 nan 0.000 0.444 126 G N 6.030 114.772 108.800 -0.096 0.000 2.502 126 G HA2 0.669 4.630 3.960 0.001 0.000 0.305 126 G HA3 0.669 4.630 3.960 0.001 0.000 0.305 126 G C -2.702 171.980 174.900 -0.363 0.000 1.190 126 G CA -1.344 43.648 45.100 -0.178 0.000 0.933 126 G HN 0.538 nan 8.290 nan 0.000 0.503 127 P HA 0.270 nan 4.420 nan 0.000 0.276 127 P C -0.365 176.631 177.300 -0.505 0.000 1.244 127 P CA -0.514 62.382 63.100 -0.341 0.000 0.801 127 P CB 1.586 33.178 31.700 -0.179 0.000 1.006 128 R N 0.831 121.052 120.500 -0.466 0.000 2.553 128 R HA 0.264 4.605 4.340 0.001 0.000 0.263 128 R C 0.372 176.597 176.300 -0.126 0.000 1.066 128 R CA -0.743 55.140 56.100 -0.362 0.000 1.135 128 R CB 0.337 30.505 30.300 -0.221 0.000 1.148 128 R HN 0.402 nan 8.270 nan 0.000 0.558 129 N N -0.210 118.481 118.700 -0.015 0.000 2.452 129 N HA 0.113 4.854 4.740 0.001 0.000 0.266 129 N C 0.195 175.699 175.510 -0.010 0.000 1.175 129 N CA 1.601 54.651 53.050 0.000 0.000 0.945 129 N CB 0.817 39.325 38.487 0.034 0.000 1.063 129 N HN 0.739 nan 8.380 nan 0.000 0.472 130 G N 2.138 110.927 108.800 -0.018 0.000 2.157 130 G HA2 -0.240 3.721 3.960 0.001 0.000 0.248 130 G HA3 -0.240 3.721 3.960 0.001 0.000 0.248 130 G C -0.051 174.835 174.900 -0.025 0.000 0.979 130 G CA 0.099 45.191 45.100 -0.014 0.000 0.650 130 G HN 0.638 nan 8.290 nan 0.000 0.529 131 D N 0.572 120.946 120.400 -0.043 0.000 2.346 131 D HA 0.540 5.180 4.640 0.001 0.000 0.249 131 D C 1.119 177.396 176.300 -0.037 0.000 1.308 131 D CA 1.024 54.994 54.000 -0.050 0.000 0.987 131 D CB 0.740 41.492 40.800 -0.080 0.000 1.114 131 D HN 0.709 nan 8.370 nan 0.000 0.529 132 S N -1.646 114.034 115.700 -0.034 0.000 2.661 132 S HA 0.581 5.051 4.470 0.001 0.000 0.285 132 S C 0.206 174.792 174.600 -0.024 0.000 1.138 132 S CA -0.946 57.239 58.200 -0.025 0.000 0.855 132 S CB 2.818 66.008 63.200 -0.016 0.000 1.136 132 S HN 0.606 nan 8.310 nan 0.000 0.484 133 R N -0.420 120.071 120.500 -0.016 0.000 3.951 133 R HA -0.155 4.185 4.340 0.001 0.000 0.352 133 R C 0.724 177.014 176.300 -0.017 0.000 1.178 133 R CA 0.665 56.757 56.100 -0.013 0.000 0.949 133 R CB -2.301 27.991 30.300 -0.013 0.000 1.452 133 R HN 0.617 nan 8.270 nan 0.000 0.540 134 V N -0.108 119.792 119.914 -0.022 0.000 2.495 134 V HA -0.350 3.771 4.120 0.001 0.000 0.260 134 V C 2.274 178.362 176.094 -0.010 0.000 1.097 134 V CA 2.633 64.916 62.300 -0.028 0.000 1.105 134 V CB -0.421 31.389 31.823 -0.022 0.000 0.678 134 V HN 0.476 nan 8.190 nan 0.000 0.469 135 E N -0.348 119.853 120.200 0.001 0.000 2.057 135 E HA -0.034 4.317 4.350 0.001 0.000 0.190 135 E C 2.369 178.983 176.600 0.024 0.000 0.969 135 E CA 0.780 57.191 56.400 0.018 0.000 0.812 135 E CB -0.294 29.417 29.700 0.018 0.000 0.777 135 E HN 0.545 nan 8.360 nan 0.000 0.455 136 G N 1.878 110.687 108.800 0.014 0.000 2.476 136 G HA2 -0.315 3.646 3.960 0.001 0.000 0.218 136 G HA3 -0.315 3.646 3.960 0.001 0.000 0.218 136 G C 1.531 176.439 174.900 0.012 0.000 1.164 136 G CA 1.073 46.182 45.100 0.015 0.000 0.768 136 G HN 0.168 nan 8.290 nan 0.000 0.560 137 K N -0.469 119.927 120.400 -0.006 0.000 2.009 137 K HA -0.061 4.260 4.320 0.001 0.000 0.210 137 K C 2.460 179.043 176.600 -0.028 0.000 1.049 137 K CA 1.214 57.484 56.287 -0.027 0.000 0.929 137 K CB -0.453 32.017 32.500 -0.051 0.000 0.714 137 K HN 0.241 nan 8.250 nan 0.000 0.440 138 L N 1.111 122.326 121.223 -0.013 0.000 2.079 138 L HA -0.209 4.131 4.340 0.001 0.000 0.210 138 L C 2.320 179.238 176.870 0.080 0.000 1.081 138 L CA 1.553 56.391 54.840 -0.004 0.000 0.752 138 L CB -0.375 41.717 42.059 0.055 0.000 0.896 138 L HN 0.263 nan 8.230 nan 0.000 0.433 139 c N -0.793 117.880 118.600 0.121 0.000 2.432 139 c HA -0.088 4.482 4.570 0.001 0.000 0.280 139 c C 2.664 176.838 174.090 0.140 0.000 1.353 139 c CA 0.780 57.219 56.329 0.183 0.000 1.766 139 c CB -1.255 41.317 42.510 0.103 0.000 1.924 139 c HN 0.606 nan 8.230 nan 0.000 0.509 140 N N 0.661 119.396 118.700 0.059 0.000 2.250 140 N HA -0.067 4.674 4.740 0.001 0.000 0.181 140 N C 1.678 177.191 175.510 0.006 0.000 1.017 140 N CA 1.104 54.173 53.050 0.030 0.000 0.866 140 N CB 0.029 38.519 38.487 0.004 0.000 0.985 140 N HN 0.300 nan 8.380 nan 0.000 0.429 141 V N 0.810 120.694 119.914 -0.050 0.000 2.261 141 V HA -0.225 3.895 4.120 0.001 0.000 0.246 141 V C 1.813 177.835 176.094 -0.121 0.000 1.047 141 V CA 1.404 63.628 62.300 -0.127 0.000 1.015 141 V CB -0.889 30.794 31.823 -0.234 0.000 0.642 141 V HN 0.236 nan 8.190 nan 0.000 0.446 142 Y N 0.646 120.943 120.300 -0.005 0.000 2.241 142 Y HA -0.258 4.292 4.550 0.001 0.000 0.286 142 Y C 2.510 178.411 175.900 0.002 0.000 1.166 142 Y CA 1.862 59.962 58.100 -0.000 0.000 1.203 142 Y CB -0.526 37.937 38.460 0.005 0.000 0.977 142 Y HN 0.209 nan 8.280 nan 0.000 0.529 143 K N -0.045 120.443 120.400 0.146 0.000 2.026 143 K HA -0.187 4.134 4.320 0.001 0.000 0.208 143 K C 2.297 178.930 176.600 0.056 0.000 1.048 143 K CA 1.241 57.581 56.287 0.087 0.000 0.929 143 K CB -0.262 32.274 32.500 0.060 0.000 0.713 143 K HN 0.259 nan 8.250 nan 0.000 0.439 144 A N 1.264 124.102 122.820 0.031 0.000 1.897 144 A HA -0.081 4.239 4.320 0.001 0.000 0.215 144 A C 2.037 179.631 177.584 0.016 0.000 1.181 144 A CA 1.105 53.150 52.037 0.013 0.000 0.620 144 A CB -0.508 18.487 19.000 -0.008 0.000 0.821 144 A HN 0.321 nan 8.150 nan 0.000 0.443 145 I N -0.010 120.572 120.570 0.021 0.000 2.194 145 I HA -0.379 3.792 4.170 0.001 0.000 0.246 145 I C 2.991 179.138 176.117 0.051 0.000 1.093 145 I CA 1.082 62.404 61.300 0.036 0.000 1.355 145 I CB -0.636 37.407 38.000 0.072 0.000 1.046 145 I HN 0.411 nan 8.210 nan 0.000 0.413 146 A N 1.164 124.024 122.820 0.066 0.000 1.894 146 A HA -0.350 3.970 4.320 0.001 0.000 0.220 146 A C 2.282 179.885 177.584 0.032 0.000 1.237 146 A CA 2.591 54.658 52.037 0.051 0.000 0.660 146 A CB -0.804 18.226 19.000 0.050 0.000 0.835 146 A HN 0.349 nan 8.150 nan 0.000 0.461 147 K N -1.028 119.387 120.400 0.026 0.000 2.280 147 K HA -0.062 4.258 4.320 0.001 0.000 0.202 147 K C 0.821 177.429 176.600 0.014 0.000 1.047 147 K CA 0.725 57.023 56.287 0.019 0.000 0.942 147 K CB -0.589 31.921 32.500 0.016 0.000 0.739 147 K HN 0.722 nan 8.250 nan 0.000 0.457 148 C N 1.205 120.512 119.300 0.012 0.000 2.711 148 C HA 0.185 4.646 4.460 0.001 0.000 0.306 148 C C 0.253 175.246 174.990 0.005 0.000 1.479 148 C CA -1.124 57.897 59.018 0.006 0.000 2.271 148 C CB 0.152 27.893 27.740 0.001 0.000 2.155 148 C HN 0.326 nan 8.230 nan 0.000 0.674 149 D N -0.277 120.123 120.400 0.000 0.000 2.362 149 D HA 0.551 5.191 4.640 0.001 0.000 0.247 149 D C 0.488 176.787 176.300 -0.001 0.000 1.050 149 D CA 1.029 55.029 54.000 0.000 0.000 0.839 149 D CB 1.537 42.335 40.800 -0.003 0.000 1.283 149 D HN 1.094 nan 8.370 nan 0.000 0.477 150 G N 1.937 110.739 108.800 0.004 0.000 2.584 150 G HA2 -0.229 3.732 3.960 0.001 0.000 0.229 150 G HA3 -0.229 3.732 3.960 0.001 0.000 0.229 150 G C -0.303 174.598 174.900 0.003 0.000 1.320 150 G CA -0.623 44.481 45.100 0.007 0.000 0.891 150 G HN 0.568 nan 8.290 nan 0.000 0.573 151 K N 0.528 120.928 120.400 0.001 0.000 2.258 151 K HA 0.555 4.876 4.320 0.001 0.000 0.284 151 K C 0.400 176.988 176.600 -0.020 0.000 1.051 151 K CA -0.461 55.821 56.287 -0.009 0.000 0.923 151 K CB 0.090 32.581 32.500 -0.014 0.000 1.046 151 K HN 0.425 nan 8.250 nan 0.000 0.474 152 I N 4.663 125.221 120.570 -0.019 0.000 2.460 152 I HA 0.320 4.490 4.170 0.001 0.000 0.298 152 I C -0.774 175.322 176.117 -0.034 0.000 0.989 152 I CA -1.297 59.991 61.300 -0.020 0.000 1.173 152 I CB 1.459 39.460 38.000 0.001 0.000 1.338 152 I HN 0.434 nan 8.210 nan 0.000 0.456 153 L N 5.039 126.235 121.223 -0.045 0.000 2.406 153 L HA 0.574 4.914 4.340 0.001 0.000 0.270 153 L C -0.555 176.355 176.870 0.066 0.000 0.982 153 L CA 0.237 55.040 54.840 -0.061 0.000 0.843 153 L CB 1.670 43.595 42.059 -0.223 0.000 1.225 153 L HN 0.719 nan 8.230 nan 0.000 0.412 154 T N 6.183 120.879 114.554 0.237 0.000 2.900 154 T HA 0.778 5.129 4.350 0.001 0.000 0.295 154 T C -2.927 172.004 174.700 0.386 0.000 1.044 154 T CA -1.673 60.623 62.100 0.328 0.000 0.995 154 T CB 2.009 70.978 68.868 0.169 0.000 1.072 154 T HN 0.460 nan 8.240 nan 0.000 0.473 155 P HA 0.388 nan 4.420 nan 0.000 0.284 155 P C -0.565 176.666 177.300 -0.115 0.000 1.292 155 P CA -0.720 62.049 63.100 -0.552 0.000 0.800 155 P CB 0.793 32.077 31.700 -0.694 0.000 1.188 156 L N 0.994 122.160 121.223 -0.094 0.000 2.385 156 L HA 0.150 4.491 4.340 0.001 0.000 0.281 156 L C 0.670 177.578 176.870 0.063 0.000 1.106 156 L CA -0.702 54.193 54.840 0.091 0.000 0.856 156 L CB -0.280 41.825 42.059 0.078 0.000 1.186 156 L HN 0.202 nan 8.230 nan 0.000 0.453 157 I N 3.130 123.738 120.570 0.063 0.000 2.710 157 I HA -0.097 4.074 4.170 0.001 0.000 0.286 157 I C 1.506 177.643 176.117 0.034 0.000 1.181 157 I CA 0.859 62.127 61.300 -0.054 0.000 1.430 157 I CB 0.866 38.694 38.000 -0.286 0.000 1.367 157 I HN 0.828 nan 8.210 nan 0.000 0.577 158 S N 2.835 118.599 115.700 0.107 0.000 2.427 158 S HA -0.141 4.329 4.470 0.001 0.000 0.253 158 S C 1.412 176.121 174.600 0.181 0.000 1.246 158 S CA 0.986 59.315 58.200 0.215 0.000 1.421 158 S CB -0.833 62.414 63.200 0.079 0.000 1.769 158 S HN 0.491 nan 8.310 nan 0.000 0.620 159 V N 1.181 121.154 119.914 0.098 0.000 2.427 159 V HA 0.021 4.141 4.120 0.001 0.000 0.248 159 V C 2.137 178.257 176.094 0.043 0.000 1.051 159 V CA 2.157 64.495 62.300 0.062 0.000 1.048 159 V CB -1.034 30.812 31.823 0.039 0.000 0.666 159 V HN 0.683 nan 8.190 nan 0.000 0.456 160 G N -0.755 108.055 108.800 0.018 0.000 2.608 160 G HA2 0.090 4.050 3.960 0.001 0.000 0.212 160 G HA3 0.090 4.050 3.960 0.001 0.000 0.212 160 G C 1.131 176.016 174.900 -0.025 0.000 1.572 160 G CA 0.252 45.347 45.100 -0.009 0.000 1.064 160 G HN 0.261 nan 8.290 nan 0.000 0.556 161 I N -0.731 119.787 120.570 -0.086 0.000 2.403 161 I HA -0.371 3.800 4.170 0.001 0.000 0.246 161 I C 2.405 178.475 176.117 -0.078 0.000 0.968 161 I CA 1.783 63.001 61.300 -0.137 0.000 1.295 161 I CB -0.354 37.478 38.000 -0.280 0.000 0.986 161 I HN 0.213 nan 8.210 nan 0.000 0.428 162 F N 0.732 120.679 119.950 -0.005 0.000 2.604 162 F HA -0.004 4.523 4.527 0.001 0.000 0.298 162 F C 1.156 176.952 175.800 -0.007 0.000 1.131 162 F CA 0.370 58.365 58.000 -0.008 0.000 1.457 162 F CB -0.664 38.326 39.000 -0.015 0.000 1.095 162 F HN 0.010 nan 8.300 nan 0.000 0.574 163 K N 0.209 120.700 120.400 0.151 0.000 3.974 163 K HA -0.118 4.203 4.320 0.001 0.000 0.280 163 K C -1.255 175.391 176.600 0.077 0.000 0.949 163 K CA -0.026 56.312 56.287 0.086 0.000 0.817 163 K CB -1.575 30.965 32.500 0.067 0.000 1.535 163 K HN -0.004 nan 8.250 nan 0.000 0.444 164 V N 1.247 121.204 119.914 0.073 0.000 2.604 164 V HA 0.243 4.363 4.120 0.001 0.000 0.305 164 V C 0.499 176.613 176.094 0.034 0.000 1.043 164 V CA -0.979 61.350 62.300 0.048 0.000 0.888 164 V CB 1.877 33.731 31.823 0.051 0.000 0.995 164 V HN 0.344 nan 8.190 nan 0.000 0.429 165 K N 2.260 122.672 120.400 0.020 0.000 2.511 165 K HA 0.059 4.379 4.320 0.001 0.000 0.280 165 K C 1.076 177.675 176.600 -0.002 0.000 1.008 165 K CA 0.092 56.385 56.287 0.009 0.000 1.050 165 K CB 0.455 32.958 32.500 0.005 0.000 0.889 165 K HN 0.696 nan 8.250 nan 0.000 0.484 166 L N 3.821 125.037 121.223 -0.011 0.000 1.989 166 L HA -0.259 4.081 4.340 0.001 0.000 0.211 166 L C 1.535 178.348 176.870 -0.096 0.000 1.071 166 L CA 1.732 56.553 54.840 -0.032 0.000 0.749 166 L CB -0.149 41.893 42.059 -0.030 0.000 0.890 166 L HN 0.773 nan 8.230 nan 0.000 0.431 167 E N -0.609 119.520 120.200 -0.119 0.000 2.253 167 E HA -0.249 4.101 4.350 0.001 0.000 0.202 167 E C 1.913 178.411 176.600 -0.170 0.000 1.014 167 E CA 1.714 57.990 56.400 -0.207 0.000 0.823 167 E CB -0.378 29.307 29.700 -0.026 0.000 0.736 167 E HN 0.469 nan 8.360 nan 0.000 0.478 168 V N -0.346 119.525 119.914 -0.071 0.000 2.346 168 V HA -0.191 3.930 4.120 0.001 0.000 0.244 168 V C 2.265 178.347 176.094 -0.020 0.000 1.037 168 V CA 1.646 63.928 62.300 -0.030 0.000 1.029 168 V CB -0.686 31.139 31.823 0.003 0.000 0.663 168 V HN 0.263 nan 8.190 nan 0.000 0.454 169 S N 0.148 115.849 115.700 0.002 0.000 2.343 169 S HA -0.184 4.287 4.470 0.001 0.000 0.219 169 S C 2.021 176.602 174.600 -0.031 0.000 1.033 169 S CA 1.826 60.079 58.200 0.088 0.000 1.014 169 S CB -0.471 62.803 63.200 0.123 0.000 0.915 169 S HN 0.374 nan 8.310 nan 0.000 0.435 170 L N 2.127 123.276 121.223 -0.123 0.000 2.030 170 L HA -0.213 4.127 4.340 0.001 0.000 0.222 170 L C 2.428 179.124 176.870 -0.290 0.000 1.082 170 L CA 2.421 57.108 54.840 -0.256 0.000 0.785 170 L CB -1.396 40.366 42.059 -0.495 0.000 0.895 170 L HN 0.368 nan 8.230 nan 0.000 0.439 171 Q N -0.837 118.817 119.800 -0.243 0.000 1.978 171 Q HA -0.273 4.067 4.340 0.001 0.000 0.211 171 Q C 2.447 178.391 176.000 -0.094 0.000 1.013 171 Q CA 2.793 58.525 55.803 -0.118 0.000 0.869 171 Q CB -1.262 27.452 28.738 -0.039 0.000 0.953 171 Q HN 0.686 nan 8.270 nan 0.000 0.415 172 c N -0.261 118.295 118.600 -0.073 0.000 2.349 172 c HA -0.238 4.333 4.570 0.001 0.000 0.274 172 c C 2.739 176.673 174.090 -0.259 0.000 1.178 172 c CA 1.335 57.630 56.329 -0.057 0.000 1.769 172 c CB -1.448 41.124 42.510 0.104 0.000 2.047 172 c HN 0.711 nan 8.230 nan 0.000 0.448 173 L N -0.252 120.549 121.223 -0.703 0.000 2.013 173 L HA -0.200 4.141 4.340 0.001 0.000 0.212 173 L C 2.432 179.078 176.870 -0.373 0.000 1.073 173 L CA 1.804 55.988 54.840 -1.093 0.000 0.753 173 L CB -0.421 40.876 42.059 -1.271 0.000 0.890 173 L HN 0.408 nan 8.230 nan 0.000 0.432 174 L N 0.039 121.148 121.223 -0.190 0.000 1.948 174 L HA -0.286 4.054 4.340 0.001 0.000 0.212 174 L C 2.727 179.598 176.870 0.001 0.000 1.074 174 L CA 1.967 56.801 54.840 -0.010 0.000 0.753 174 L CB -0.609 41.489 42.059 0.066 0.000 0.888 174 L HN 0.295 nan 8.230 nan 0.000 0.432 175 K N -0.892 119.506 120.400 -0.003 0.000 2.090 175 K HA -0.289 4.032 4.320 0.001 0.000 0.218 175 K C 1.856 178.462 176.600 0.010 0.000 1.055 175 K CA 2.575 58.870 56.287 0.013 0.000 0.941 175 K CB -0.223 32.282 32.500 0.008 0.000 0.722 175 K HN 0.317 nan 8.250 nan 0.000 0.458 176 T N -0.014 114.533 114.554 -0.011 0.000 2.781 176 T HA 0.011 4.361 4.350 0.001 0.000 0.252 176 T C 0.769 175.482 174.700 0.022 0.000 1.039 176 T CA 0.886 62.997 62.100 0.018 0.000 1.147 176 T CB 0.171 69.069 68.868 0.050 0.000 0.865 176 T HN -0.017 nan 8.240 nan 0.000 0.423 177 V N 3.407 123.324 119.914 0.005 0.000 1.935 177 V HA 0.027 4.148 4.120 0.001 0.000 0.262 177 V C 1.672 177.779 176.094 0.022 0.000 1.726 177 V CA 0.394 62.706 62.300 0.021 0.000 1.656 177 V CB -1.444 30.388 31.823 0.014 0.000 1.532 177 V HN 0.572 nan 8.190 nan 0.000 0.509 178 T N 1.442 116.013 114.554 0.028 0.000 2.516 178 T HA -0.220 4.130 4.350 0.001 0.000 0.261 178 T C 0.867 175.585 174.700 0.029 0.000 1.130 178 T CA 1.988 64.107 62.100 0.031 0.000 1.193 178 T CB -0.072 68.813 68.868 0.029 0.000 0.864 178 T HN 0.672 nan 8.240 nan 0.000 0.410 179 D N 0.663 121.078 120.400 0.025 0.000 2.454 179 D HA 0.565 5.205 4.640 0.001 0.000 0.247 179 D C -0.460 175.851 176.300 0.018 0.000 1.129 179 D CA -0.494 53.519 54.000 0.021 0.000 0.877 179 D CB 0.445 41.256 40.800 0.018 0.000 1.082 179 D HN 0.219 nan 8.370 nan 0.000 0.537 180 R N 2.215 122.724 120.500 0.016 0.000 3.062 180 R HA 0.190 4.530 4.340 0.001 0.000 0.279 180 R C -1.738 174.567 176.300 0.008 0.000 1.003 180 R CA -0.687 55.421 56.100 0.013 0.000 0.872 180 R CB 0.699 31.008 30.300 0.016 0.000 1.280 180 R HN 0.174 nan 8.270 nan 0.000 0.516 181 D N 2.293 122.696 120.400 0.005 0.000 2.304 181 D HA 0.444 5.085 4.640 0.001 0.000 0.250 181 D C -0.707 175.591 176.300 -0.004 0.000 1.107 181 D CA 0.076 54.076 54.000 -0.000 0.000 0.885 181 D CB 1.554 42.356 40.800 0.002 0.000 1.192 181 D HN 0.291 nan 8.370 nan 0.000 0.436 182 L N 1.842 123.055 121.223 -0.017 0.000 2.556 182 L HA 0.405 4.745 4.340 0.001 0.000 0.257 182 L C -1.900 174.940 176.870 -0.049 0.000 0.955 182 L CA -0.554 54.270 54.840 -0.026 0.000 0.850 182 L CB 2.202 44.243 42.059 -0.030 0.000 1.398 182 L HN 0.120 nan 8.230 nan 0.000 0.412 183 N N 2.775 121.459 118.700 -0.026 0.000 2.569 183 N HA 0.609 5.349 4.740 0.001 0.000 0.254 183 N C -1.123 174.405 175.510 0.029 0.000 1.004 183 N CA -0.347 52.716 53.050 0.022 0.000 0.904 183 N CB 2.048 40.534 38.487 -0.001 0.000 1.165 183 N HN 0.359 nan 8.380 nan 0.000 0.513 184 V N 2.388 122.253 119.914 -0.081 0.000 2.743 184 V HA 0.634 4.755 4.120 0.001 0.000 0.301 184 V C -0.202 176.075 176.094 0.304 0.000 1.057 184 V CA -0.562 61.729 62.300 -0.015 0.000 1.006 184 V CB 0.584 32.170 31.823 -0.394 0.000 1.024 184 V HN 0.600 nan 8.190 nan 0.000 0.473 185 F N 2.364 122.372 119.950 0.097 0.000 2.631 185 F HA 0.918 5.445 4.527 0.001 0.000 0.308 185 F C -0.951 174.970 175.800 0.202 0.000 1.097 185 F CA -1.102 57.011 58.000 0.188 0.000 0.952 185 F CB 1.970 41.033 39.000 0.105 0.000 1.307 185 F HN 0.406 nan 8.300 nan 0.000 0.450 186 V N 0.223 120.295 119.914 0.262 0.000 3.012 186 V HA 0.418 4.539 4.120 0.001 0.000 0.307 186 V C -1.053 175.218 176.094 0.296 0.000 1.166 186 V CA -0.619 61.780 62.300 0.165 0.000 0.974 186 V CB 1.185 33.131 31.823 0.205 0.000 1.040 186 V HN 1.081 nan 8.190 nan 0.000 0.428 187 Y N 3.208 123.557 120.300 0.081 0.000 2.201 187 Y HA 0.197 4.748 4.550 0.001 0.000 0.274 187 Y C 1.873 177.811 175.900 0.063 0.000 1.085 187 Y CA 1.561 59.717 58.100 0.093 0.000 1.079 187 Y CB -0.424 38.069 38.460 0.056 0.000 1.017 187 Y HN 0.946 nan 8.280 nan 0.000 0.480 188 T N -0.376 114.240 114.554 0.102 0.000 2.856 188 T HA 0.029 4.380 4.350 0.001 0.000 0.306 188 T C 0.591 175.279 174.700 -0.019 0.000 1.062 188 T CA 0.105 62.172 62.100 -0.055 0.000 1.083 188 T CB 0.716 69.532 68.868 -0.086 0.000 0.984 188 T HN 0.191 nan 8.240 nan 0.000 0.542 189 D N 0.407 120.778 120.400 -0.049 0.000 2.117 189 D HA -0.139 4.501 4.640 0.001 0.000 0.197 189 D C 2.108 178.357 176.300 -0.085 0.000 0.987 189 D CA 1.352 55.309 54.000 -0.072 0.000 0.829 189 D CB -0.380 40.381 40.800 -0.065 0.000 0.961 189 D HN 0.761 nan 8.370 nan 0.000 0.460 190 Q N 1.341 121.102 119.800 -0.066 0.000 2.124 190 Q HA -0.338 4.002 4.340 0.001 0.000 0.215 190 Q C 1.675 177.643 176.000 -0.053 0.000 1.015 190 Q CA 2.203 57.972 55.803 -0.056 0.000 0.890 190 Q CB -0.401 28.306 28.738 -0.052 0.000 0.966 190 Q HN 0.459 nan 8.270 nan 0.000 0.412 191 E N -0.655 119.521 120.200 -0.041 0.000 2.051 191 E HA -0.124 4.226 4.350 0.001 0.000 0.189 191 E C 2.131 178.701 176.600 -0.050 0.000 0.979 191 E CA 0.712 57.101 56.400 -0.020 0.000 0.803 191 E CB -0.226 29.489 29.700 0.024 0.000 0.761 191 E HN 0.405 nan 8.360 nan 0.000 0.451 192 R N 0.913 121.337 120.500 -0.127 0.000 2.096 192 R HA -0.185 4.155 4.340 0.001 0.000 0.240 192 R C 2.180 178.284 176.300 -0.328 0.000 1.139 192 R CA 1.665 57.539 56.100 -0.377 0.000 0.952 192 R CB -0.369 29.556 30.300 -0.626 0.000 0.854 192 R HN 0.052 nan 8.270 nan 0.000 0.436 193 V N 0.835 120.621 119.914 -0.213 0.000 2.287 193 V HA -0.283 3.838 4.120 0.001 0.000 0.248 193 V C 2.339 178.391 176.094 -0.069 0.000 1.053 193 V CA 2.476 64.696 62.300 -0.134 0.000 1.027 193 V CB -0.925 30.841 31.823 -0.095 0.000 0.646 193 V HN 0.511 nan 8.190 nan 0.000 0.447 194 T N 0.274 114.799 114.554 -0.049 0.000 2.720 194 T HA -0.187 4.163 4.350 0.001 0.000 0.268 194 T C 1.817 176.520 174.700 0.005 0.000 1.037 194 T CA 1.979 64.069 62.100 -0.017 0.000 1.144 194 T CB -0.368 68.490 68.868 -0.018 0.000 0.864 194 T HN 0.358 nan 8.240 nan 0.000 0.444 195 I N 0.834 121.406 120.570 0.003 0.000 2.202 195 I HA -0.140 4.031 4.170 0.001 0.000 0.242 195 I C 2.692 178.871 176.117 0.103 0.000 1.091 195 I CA 1.385 62.702 61.300 0.028 0.000 1.368 195 I CB -0.308 37.767 38.000 0.125 0.000 1.058 195 I HN 0.260 nan 8.210 nan 0.000 0.410 196 E N 0.575 120.809 120.200 0.056 0.000 2.058 196 E HA -0.236 4.115 4.350 0.001 0.000 0.194 196 E C 1.974 178.585 176.600 0.018 0.000 0.997 196 E CA 1.428 57.836 56.400 0.013 0.000 0.801 196 E CB -0.241 29.438 29.700 -0.035 0.000 0.746 196 E HN 0.493 nan 8.360 nan 0.000 0.450 197 N N 0.125 118.830 118.700 0.009 0.000 2.021 197 N HA -0.225 4.515 4.740 0.001 0.000 0.198 197 N C 1.878 177.389 175.510 0.001 0.000 1.041 197 N CA 1.289 54.339 53.050 0.001 0.000 0.862 197 N CB -0.333 38.153 38.487 -0.002 0.000 1.048 197 N HN 0.073 nan 8.380 nan 0.000 0.427 198 F N 1.271 121.133 119.950 -0.147 0.000 2.085 198 F HA -0.260 4.267 4.527 0.001 0.000 0.299 198 F C 1.796 177.413 175.800 -0.305 0.000 1.096 198 F CA 1.585 59.437 58.000 -0.246 0.000 1.227 198 F CB -0.421 38.371 39.000 -0.346 0.000 0.983 198 F HN -0.016 nan 8.300 nan 0.000 0.482 199 F N 0.440 120.344 119.950 -0.076 0.000 2.604 199 F HA -0.064 4.463 4.527 0.001 0.000 0.298 199 F C 1.223 176.896 175.800 -0.211 0.000 1.131 199 F CA 0.803 58.669 58.000 -0.225 0.000 1.457 199 F CB -0.483 38.250 39.000 -0.446 0.000 1.095 199 F HN 0.003 nan 8.300 nan 0.000 0.574 200 N N 0.053 118.727 118.700 -0.043 0.000 2.458 200 N HA 0.221 4.961 4.740 0.001 0.000 0.274 200 N C 0.456 175.920 175.510 -0.076 0.000 1.242 200 N CA 0.200 53.230 53.050 -0.034 0.000 0.904 200 N CB 0.570 39.060 38.487 0.004 0.000 1.206 200 N HN 0.151 nan 8.380 nan 0.000 0.510 201 G N 0.000 108.712 108.800 -0.146 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 201 G CA 0.000 45.018 45.100 -0.136 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925