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 1ft3_1_A DATA FIRST_RESID 66 DATA SEQUENCE MVPNVVVTGL TLVCSSAPGP LELDLTXXXX XXXXXSFVLK EGVEYRIKIS DATA SEQUENCE FRVNREIVSG MKYIQHTYRK GVKIDATDYM VGSYGPRAEE YEFLTPVEEA DATA SEQUENCE PKGMLARGSY SIKSRFTDDD KTDHLSWEWN LTIKKDWK 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 66 M HA 0.000 nan 4.480 nan 0.000 0.227 66 M C 0.000 176.311 176.300 0.018 0.000 1.140 66 M CA 0.000 55.310 55.300 0.016 0.000 0.988 66 M CB 0.000 32.606 32.600 0.011 0.000 1.302 67 V N 2.369 122.292 119.914 0.016 0.000 2.461 67 V HA 0.608 4.728 4.120 -0.000 0.000 0.275 67 V C -2.400 173.710 176.094 0.028 0.000 1.047 67 V CA -1.256 61.053 62.300 0.016 0.000 0.955 67 V CB -0.017 31.810 31.823 0.006 0.000 0.988 67 V HN 0.179 nan 8.190 nan 0.000 0.471 68 P HA 0.124 nan 4.420 nan 0.000 0.269 68 P C 0.581 177.915 177.300 0.056 0.000 1.211 68 P CA 0.171 63.306 63.100 0.058 0.000 0.781 68 P CB 0.448 32.193 31.700 0.075 0.000 0.877 69 N N 0.726 119.470 118.700 0.074 0.000 2.142 69 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 69 N C -0.220 175.326 175.510 0.061 0.000 1.023 69 N CA 0.999 54.092 53.050 0.071 0.000 0.852 69 N CB 0.010 38.550 38.487 0.089 0.000 0.998 69 N HN 0.117 nan 8.380 nan 0.000 0.424 70 V N 0.969 120.905 119.914 0.037 0.000 2.417 70 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 70 V C -0.763 175.324 176.094 -0.011 0.000 1.024 70 V CA -0.788 61.483 62.300 -0.048 0.000 0.861 70 V CB 1.753 33.305 31.823 -0.451 0.000 0.985 70 V HN -0.130 nan 8.190 nan 0.000 0.436 71 V N 5.508 125.427 119.914 0.008 0.000 2.524 71 V HA 0.347 4.467 4.120 -0.000 0.000 0.297 71 V C -0.284 175.776 176.094 -0.057 0.000 1.035 71 V CA -0.633 61.661 62.300 -0.009 0.000 0.867 71 V CB 2.255 34.069 31.823 -0.016 0.000 1.004 71 V HN 0.620 nan 8.190 nan 0.000 0.426 72 V N 4.717 124.555 119.914 -0.127 0.000 2.455 72 V HA 0.181 4.301 4.120 -0.000 0.000 0.273 72 V C 1.481 177.417 176.094 -0.263 0.000 1.045 72 V CA 0.628 62.754 62.300 -0.290 0.000 0.976 72 V CB 1.020 32.584 31.823 -0.432 0.000 0.993 72 V HN 1.067 nan 8.190 nan 0.000 0.475 73 T N 0.998 115.409 114.554 -0.239 0.000 3.044 73 T HA 0.429 4.779 4.350 -0.000 0.000 0.255 73 T C 0.776 175.317 174.700 -0.264 0.000 1.073 73 T CA 0.527 62.498 62.100 -0.214 0.000 1.125 73 T CB 0.468 69.238 68.868 -0.164 0.000 0.908 73 T HN 1.106 nan 8.240 nan 0.000 0.480 74 G N 0.306 108.911 108.800 -0.326 0.000 2.387 74 G HA2 0.494 4.454 3.960 -0.000 0.000 0.294 74 G HA3 0.494 4.454 3.960 -0.000 0.000 0.294 74 G C -2.406 172.291 174.900 -0.338 0.000 1.509 74 G CA -0.995 43.901 45.100 -0.339 0.000 0.806 74 G HN 0.461 nan 8.290 nan 0.000 0.546 75 L N 0.634 121.669 121.223 -0.313 0.000 2.333 75 L HA 0.864 5.204 4.340 -0.000 0.000 0.280 75 L C -0.462 176.302 176.870 -0.177 0.000 1.004 75 L CA -0.368 54.336 54.840 -0.227 0.000 0.820 75 L CB 2.119 44.062 42.059 -0.193 0.000 1.247 75 L HN 0.590 nan 8.230 nan 0.000 0.416 76 T N 5.377 119.828 114.554 -0.172 0.000 2.893 76 T HA 0.516 4.865 4.350 -0.000 0.000 0.291 76 T C -0.590 174.002 174.700 -0.181 0.000 1.028 76 T CA -0.438 61.549 62.100 -0.189 0.000 0.995 76 T CB 1.656 70.436 68.868 -0.148 0.000 1.051 76 T HN 0.419 nan 8.240 nan 0.000 0.470 77 L N 2.969 124.044 121.223 -0.246 0.000 2.277 77 L HA 0.442 4.782 4.340 -0.000 0.000 0.284 77 L C -0.312 176.524 176.870 -0.057 0.000 1.028 77 L CA -0.944 53.838 54.840 -0.097 0.000 0.835 77 L CB 1.173 43.121 42.059 -0.185 0.000 1.215 77 L HN 0.364 nan 8.230 nan 0.000 0.425 78 V N 2.613 122.530 119.914 0.004 0.000 2.415 78 V HA 0.059 4.179 4.120 -0.000 0.000 0.267 78 V C 0.122 176.253 176.094 0.063 0.000 1.042 78 V CA -0.099 62.197 62.300 -0.006 0.000 1.000 78 V CB 0.982 32.788 31.823 -0.028 0.000 1.015 78 V HN 0.855 nan 8.190 nan 0.000 0.478 79 C N 4.694 124.011 119.300 0.028 0.000 2.679 79 C HA 0.381 4.841 4.460 -0.000 0.000 0.354 79 C C 1.677 176.670 174.990 0.007 0.000 1.067 79 C CA -0.264 58.799 59.018 0.074 0.000 1.317 79 C CB 0.863 28.679 27.740 0.127 0.000 1.843 79 C HN 0.974 nan 8.230 nan 0.000 0.459 80 S N 2.373 118.087 115.700 0.023 0.000 2.359 80 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 80 S C 2.056 176.633 174.600 -0.039 0.000 1.035 80 S CA 2.102 60.296 58.200 -0.010 0.000 1.018 80 S CB -0.103 63.104 63.200 0.011 0.000 0.876 80 S HN 1.068 nan 8.310 nan 0.000 0.448 81 S N 1.986 117.698 115.700 0.021 0.000 2.453 81 S HA 0.283 4.753 4.470 -0.000 0.000 0.231 81 S C 0.944 175.346 174.600 -0.330 0.000 1.005 81 S CA 0.323 58.527 58.200 0.006 0.000 0.949 81 S CB -0.557 62.791 63.200 0.246 0.000 0.774 81 S HN 0.525 nan 8.310 nan 0.000 0.510 82 A N 3.804 126.331 122.820 -0.487 0.000 2.567 82 A HA 0.327 4.647 4.320 -0.000 0.000 0.240 82 A C -0.220 176.876 177.584 -0.812 0.000 1.053 82 A CA -0.731 50.599 52.037 -1.179 0.000 0.755 82 A CB 0.007 18.663 19.000 -0.572 0.000 0.978 82 A HN 0.443 nan 8.150 nan 0.000 0.507 83 P HA 0.056 nan 4.420 nan 0.000 0.225 83 P C 0.738 177.862 177.300 -0.293 0.000 1.156 83 P CA 1.584 64.390 63.100 -0.491 0.000 0.787 83 P CB 0.345 31.777 31.700 -0.446 0.000 0.802 84 G N 0.388 109.022 108.800 -0.276 0.000 2.949 84 G HA2 0.535 4.495 3.960 -0.000 0.000 0.285 84 G HA3 0.535 4.495 3.960 -0.000 0.000 0.285 84 G C -2.942 171.878 174.900 -0.133 0.000 1.395 84 G CA -1.185 43.823 45.100 -0.153 0.000 0.901 84 G HN -0.129 nan 8.290 nan 0.000 0.519 85 P HA 0.250 nan 4.420 nan 0.000 0.268 85 P C -0.650 176.600 177.300 -0.083 0.000 1.205 85 P CA 0.062 63.117 63.100 -0.076 0.000 0.771 85 P CB 1.277 32.956 31.700 -0.036 0.000 0.858 86 L N 2.076 123.186 121.223 -0.188 0.000 2.783 86 L HA 0.308 4.648 4.340 -0.000 0.000 0.265 86 L C 0.370 176.928 176.870 -0.521 0.000 1.398 86 L CA -0.060 54.489 54.840 -0.485 0.000 0.802 86 L CB 0.370 42.101 42.059 -0.547 0.000 1.126 86 L HN 0.327 nan 8.230 nan 0.000 0.529 87 E N 1.360 121.495 120.200 -0.108 0.000 2.221 87 E HA 0.609 4.959 4.350 -0.000 0.000 0.268 87 E C -0.988 175.759 176.600 0.246 0.000 0.933 87 E CA -0.784 55.619 56.400 0.005 0.000 0.809 87 E CB 3.279 32.962 29.700 -0.029 0.000 1.190 87 E HN 0.115 nan 8.360 nan 0.000 0.406 88 L N 2.483 123.786 121.223 0.133 0.000 2.471 88 L HA 0.262 4.602 4.340 -0.000 0.000 0.263 88 L C -1.169 175.646 176.870 -0.092 0.000 0.985 88 L CA -0.677 54.205 54.840 0.069 0.000 0.868 88 L CB 1.276 43.373 42.059 0.063 0.000 1.203 88 L HN 0.563 nan 8.230 nan 0.000 0.429 89 D N 4.603 124.956 120.400 -0.079 0.000 2.371 89 D HA 0.122 4.762 4.640 -0.000 0.000 0.256 89 D C 0.448 176.650 176.300 -0.162 0.000 1.193 89 D CA 0.136 54.065 54.000 -0.118 0.000 0.881 89 D CB 1.360 42.114 40.800 -0.077 0.000 1.143 89 D HN 0.539 nan 8.370 nan 0.000 0.473 90 L N 3.379 124.463 121.223 -0.231 0.000 2.818 90 L HA 0.116 4.456 4.340 -0.000 0.000 0.243 90 L C 1.128 177.895 176.870 -0.170 0.000 1.185 90 L CA -0.187 54.494 54.840 -0.266 0.000 0.988 90 L CB 0.108 41.875 42.059 -0.487 0.000 1.292 90 L HN 0.386 nan 8.230 nan 0.000 0.519 102 F N 1.329 121.418 119.950 0.231 0.000 2.495 102 F HA 0.650 5.177 4.527 0.000 0.000 0.327 102 F C -0.051 175.848 175.800 0.165 0.000 1.103 102 F CA -1.112 57.013 58.000 0.208 0.000 0.949 102 F CB 1.552 40.716 39.000 0.273 0.000 1.142 102 F HN 0.262 nan 8.300 nan 0.000 0.457 103 V N 4.950 125.088 119.914 0.373 0.000 2.398 103 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 103 V C -0.812 175.423 176.094 0.234 0.000 1.026 103 V CA -0.620 61.825 62.300 0.242 0.000 0.868 103 V CB 1.591 33.546 31.823 0.220 0.000 0.982 103 V HN 0.486 nan 8.190 nan 0.000 0.443 104 L N 4.875 126.132 121.223 0.057 0.000 2.381 104 L HA 0.494 4.834 4.340 -0.000 0.000 0.274 104 L C -0.053 176.572 176.870 -0.408 0.000 0.988 104 L CA -0.411 54.369 54.840 -0.101 0.000 0.824 104 L CB 1.745 43.704 42.059 -0.166 0.000 1.263 104 L HN 0.649 nan 8.230 nan 0.000 0.410 105 K N 4.273 124.055 120.400 -1.030 0.000 2.416 105 K HA 0.120 4.440 4.320 -0.000 0.000 0.283 105 K C -0.042 176.267 176.600 -0.486 0.000 1.037 105 K CA -0.224 55.482 56.287 -0.968 0.000 0.995 105 K CB 0.472 31.951 32.500 -1.701 0.000 0.938 105 K HN 0.741 nan 8.250 nan 0.000 0.475 106 E N 3.480 123.502 120.200 -0.297 0.000 2.534 106 E HA -0.059 4.291 4.350 -0.000 0.000 0.264 106 E C 0.750 177.277 176.600 -0.122 0.000 0.981 106 E CA 0.408 56.712 56.400 -0.161 0.000 0.948 106 E CB 0.221 29.862 29.700 -0.099 0.000 0.934 106 E HN 0.865 nan 8.360 nan 0.000 0.459 107 G N 1.888 110.655 108.800 -0.055 0.000 2.363 107 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.238 107 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.238 107 G C 0.505 175.422 174.900 0.028 0.000 1.062 107 G CA 0.215 45.309 45.100 -0.009 0.000 0.629 107 G HN 1.394 nan 8.290 nan 0.000 0.514 108 V N -0.317 119.603 119.914 0.010 0.000 3.032 108 V HA 0.502 4.622 4.120 -0.000 0.000 0.307 108 V C 0.450 176.658 176.094 0.191 0.000 1.097 108 V CA 0.124 62.482 62.300 0.097 0.000 1.191 108 V CB 0.869 32.772 31.823 0.132 0.000 0.964 108 V HN 0.482 nan 8.190 nan 0.000 0.494 109 E N 3.149 123.472 120.200 0.205 0.000 2.319 109 E HA 0.634 4.983 4.350 -0.000 0.000 0.268 109 E C -1.039 175.769 176.600 0.347 0.000 1.050 109 E CA -0.289 56.250 56.400 0.232 0.000 0.878 109 E CB 1.633 31.405 29.700 0.120 0.000 1.066 109 E HN 0.905 nan 8.360 nan 0.000 0.406 110 Y N -1.381 118.947 120.300 0.046 0.000 2.741 110 Y HA 0.556 5.106 4.550 -0.000 0.000 0.339 110 Y C -1.491 174.418 175.900 0.015 0.000 1.226 110 Y CA -1.346 56.775 58.100 0.034 0.000 1.072 110 Y CB 1.008 39.501 38.460 0.056 0.000 1.331 110 Y HN 0.352 nan 8.280 nan 0.000 0.453 111 R N 1.518 121.966 120.500 -0.087 0.000 2.744 111 R HA 0.727 5.067 4.340 -0.000 0.000 0.279 111 R C -1.437 174.814 176.300 -0.082 0.000 0.977 111 R CA -1.050 54.925 56.100 -0.209 0.000 0.906 111 R CB 2.828 33.030 30.300 -0.163 0.000 1.197 111 R HN 0.742 nan 8.270 nan 0.000 0.463 112 I N 1.875 122.369 120.570 -0.126 0.000 2.331 112 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 112 I C 0.016 176.033 176.117 -0.166 0.000 0.998 112 I CA -0.341 60.930 61.300 -0.049 0.000 1.267 112 I CB 1.273 39.296 38.000 0.039 0.000 1.386 112 I HN 0.297 nan 8.210 nan 0.000 0.476 113 K N 7.496 127.814 120.400 -0.136 0.000 2.367 113 K HA 0.444 4.764 4.320 -0.000 0.000 0.263 113 K C -1.052 175.482 176.600 -0.109 0.000 1.000 113 K CA -0.635 55.568 56.287 -0.140 0.000 0.891 113 K CB 0.880 33.310 32.500 -0.117 0.000 1.117 113 K HN 0.448 nan 8.250 nan 0.000 0.443 114 I N 3.059 123.600 120.570 -0.048 0.000 2.331 114 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 114 I C 0.052 176.192 176.117 0.038 0.000 0.998 114 I CA -0.346 60.917 61.300 -0.061 0.000 1.267 114 I CB 1.298 39.248 38.000 -0.083 0.000 1.386 114 I HN 0.523 nan 8.210 nan 0.000 0.476 115 S N 7.237 122.892 115.700 -0.075 0.000 2.462 115 S HA 0.794 5.264 4.470 -0.000 0.000 0.294 115 S C -0.468 174.111 174.600 -0.034 0.000 1.144 115 S CA -0.456 57.713 58.200 -0.053 0.000 1.088 115 S CB 1.130 64.251 63.200 -0.132 0.000 1.009 115 S HN 0.464 nan 8.310 nan 0.000 0.484 116 F N 0.141 119.951 119.950 -0.234 0.000 2.711 116 F HA 0.756 5.283 4.527 -0.000 0.000 0.313 116 F C -1.006 174.728 175.800 -0.110 0.000 1.141 116 F CA -1.461 56.385 58.000 -0.256 0.000 0.941 116 F CB 1.188 39.935 39.000 -0.421 0.000 1.349 116 F HN 0.322 nan 8.300 nan 0.000 0.464 117 R N 0.885 121.387 120.500 0.004 0.000 2.628 117 R HA 0.738 5.078 4.340 -0.000 0.000 0.288 117 R C -1.976 174.397 176.300 0.123 0.000 0.980 117 R CA -1.256 54.806 56.100 -0.063 0.000 0.891 117 R CB 2.719 32.962 30.300 -0.094 0.000 1.188 117 R HN 0.581 nan 8.270 nan 0.000 0.450 118 V N 3.486 123.494 119.914 0.156 0.000 2.326 118 V HA 0.145 4.265 4.120 -0.000 0.000 0.281 118 V C 0.301 176.460 176.094 0.109 0.000 1.015 118 V CA -0.606 61.825 62.300 0.217 0.000 0.823 118 V CB 1.175 33.236 31.823 0.396 0.000 1.009 118 V HN 0.748 nan 8.190 nan 0.000 0.436 119 N N 3.145 121.886 118.700 0.067 0.000 2.290 119 N HA 0.082 4.822 4.740 -0.000 0.000 0.179 119 N C 1.554 177.090 175.510 0.043 0.000 1.016 119 N CA 0.981 54.051 53.050 0.034 0.000 0.871 119 N CB 0.568 39.066 38.487 0.019 0.000 0.987 119 N HN 0.554 nan 8.380 nan 0.000 0.431 120 R N -0.055 120.481 120.500 0.060 0.000 2.306 120 R HA 0.242 4.582 4.340 -0.000 0.000 0.183 120 R C 0.051 176.392 176.300 0.069 0.000 0.937 120 R CA 0.154 56.288 56.100 0.056 0.000 1.118 120 R CB 0.773 31.101 30.300 0.047 0.000 1.224 120 R HN 0.164 nan 8.270 nan 0.000 0.597 121 E N 1.010 121.259 120.200 0.081 0.000 2.232 121 E HA 0.325 4.675 4.350 -0.000 0.000 0.264 121 E C -0.482 176.182 176.600 0.108 0.000 0.973 121 E CA -0.846 55.605 56.400 0.084 0.000 0.849 121 E CB 1.764 31.509 29.700 0.075 0.000 1.198 121 E HN -0.059 nan 8.360 nan 0.000 0.407 122 I N 1.861 122.489 120.570 0.098 0.000 2.634 122 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 122 I C 0.285 176.469 176.117 0.112 0.000 1.124 122 I CA -0.050 61.316 61.300 0.109 0.000 1.417 122 I CB 0.423 38.469 38.000 0.077 0.000 1.396 122 I HN 0.304 nan 8.210 nan 0.000 0.571 123 V N 2.372 122.368 119.914 0.136 0.000 2.656 123 V HA 0.711 4.831 4.120 -0.000 0.000 0.307 123 V C -0.168 175.992 176.094 0.111 0.000 1.051 123 V CA -0.522 61.854 62.300 0.126 0.000 0.893 123 V CB 1.685 33.593 31.823 0.141 0.000 0.999 123 V HN 0.726 nan 8.190 nan 0.000 0.426 124 S N 1.878 117.622 115.700 0.074 0.000 2.607 124 S HA 0.826 5.296 4.470 -0.000 0.000 0.303 124 S C 0.794 175.404 174.600 0.018 0.000 1.086 124 S CA 0.094 58.322 58.200 0.046 0.000 0.995 124 S CB 1.448 64.665 63.200 0.028 0.000 1.084 124 S HN 2.443 nan 8.310 nan 0.000 0.507 125 G N 2.204 111.005 108.800 0.002 0.000 2.323 125 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.292 125 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.292 125 G C 0.050 174.897 174.900 -0.088 0.000 1.040 125 G CA -0.049 45.032 45.100 -0.032 0.000 0.942 125 G HN 0.501 nan 8.290 nan 0.000 0.506 126 M N -0.426 119.107 119.600 -0.112 0.000 2.248 126 M HA 0.249 4.729 4.480 -0.000 0.000 0.345 126 M C 0.599 176.677 176.300 -0.369 0.000 1.243 126 M CA 0.855 55.965 55.300 -0.316 0.000 1.090 126 M CB 1.028 33.396 32.600 -0.386 0.000 1.683 126 M HN 0.339 nan 8.290 nan 0.000 0.450 127 K N 3.084 123.191 120.400 -0.490 0.000 2.513 127 K HA 0.290 4.610 4.320 -0.000 0.000 0.251 127 K C -2.096 174.313 176.600 -0.318 0.000 0.939 127 K CA -0.590 55.499 56.287 -0.330 0.000 0.793 127 K CB 2.021 34.405 32.500 -0.193 0.000 1.241 127 K HN 0.562 nan 8.250 nan 0.000 0.431 128 Y N 5.430 125.574 120.300 -0.260 0.000 2.326 128 Y HA 0.455 5.005 4.550 -0.000 0.000 0.337 128 Y C -0.880 175.090 175.900 0.116 0.000 1.023 128 Y CA -0.801 57.298 58.100 -0.002 0.000 1.143 128 Y CB 0.645 39.205 38.460 0.167 0.000 1.183 128 Y HN 0.438 nan 8.280 nan 0.000 0.485 129 I N 6.016 126.285 120.570 -0.502 0.000 2.474 129 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 129 I C -0.829 174.869 176.117 -0.699 0.000 1.005 129 I CA -0.853 60.162 61.300 -0.476 0.000 1.113 129 I CB 2.054 39.836 38.000 -0.363 0.000 1.289 129 I HN 0.518 nan 8.210 nan 0.000 0.436 130 Q N 4.860 124.428 119.800 -0.387 0.000 2.285 130 Q HA 0.424 4.764 4.340 -0.000 0.000 0.269 130 Q C -1.568 174.485 176.000 0.089 0.000 1.030 130 Q CA -0.647 55.040 55.803 -0.193 0.000 0.788 130 Q CB 1.763 30.533 28.738 0.054 0.000 1.266 130 Q HN 0.671 nan 8.270 nan 0.000 0.438 131 H N 1.815 120.885 119.070 0.000 0.000 2.638 131 H HA 0.330 4.886 4.556 -0.000 0.000 0.317 131 H C -0.851 174.588 175.328 0.186 0.000 1.006 131 H CA -0.822 55.279 56.048 0.087 0.000 1.222 131 H CB 1.684 31.575 29.762 0.216 0.000 1.419 131 H HN 0.439 nan 8.280 nan 0.000 0.489 132 T N 4.096 118.772 114.554 0.204 0.000 2.743 132 T HA 0.188 4.538 4.350 -0.000 0.000 0.293 132 T C -0.614 174.197 174.700 0.186 0.000 0.945 132 T CA -0.359 61.855 62.100 0.190 0.000 1.030 132 T CB 0.153 69.092 68.868 0.118 0.000 0.912 132 T HN 0.305 nan 8.240 nan 0.000 0.483 133 Y N 1.632 121.943 120.300 0.019 0.000 2.487 133 Y HA 0.634 5.184 4.550 -0.000 0.000 0.337 133 Y C 0.550 176.438 175.900 -0.021 0.000 1.076 133 Y CA -1.540 56.557 58.100 -0.005 0.000 1.115 133 Y CB 1.568 40.009 38.460 -0.032 0.000 1.235 133 Y HN 0.436 nan 8.280 nan 0.000 0.468 134 R N 2.361 122.898 120.500 0.062 0.000 2.483 134 R HA 0.313 4.653 4.340 -0.000 0.000 0.303 134 R C -0.756 175.499 176.300 -0.074 0.000 0.987 134 R CA -0.689 55.343 56.100 -0.114 0.000 0.881 134 R CB 0.535 30.700 30.300 -0.226 0.000 1.177 134 R HN 0.522 nan 8.270 nan 0.000 0.451 135 K N 2.659 123.008 120.400 -0.085 0.000 3.156 135 K HA -0.220 4.100 4.320 -0.000 0.000 0.266 135 K C 0.521 177.118 176.600 -0.006 0.000 0.966 135 K CA 1.263 57.518 56.287 -0.053 0.000 0.719 135 K CB -1.608 30.849 32.500 -0.070 0.000 1.333 135 K HN 1.184 nan 8.250 nan 0.000 0.468 136 G N -2.041 106.784 108.800 0.042 0.000 2.199 136 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 136 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 136 G C 0.070 175.069 174.900 0.165 0.000 0.982 136 G CA 0.393 45.548 45.100 0.091 0.000 0.632 136 G HN 0.974 nan 8.290 nan 0.000 0.529 137 V N 0.012 119.982 119.914 0.094 0.000 2.555 137 V HA 0.740 4.860 4.120 -0.000 0.000 0.302 137 V C 0.325 176.309 176.094 -0.182 0.000 1.038 137 V CA -1.174 61.122 62.300 -0.008 0.000 0.887 137 V CB 1.509 33.305 31.823 -0.044 0.000 0.991 137 V HN 0.234 nan 8.190 nan 0.000 0.434 138 K N 5.264 125.380 120.400 -0.474 0.000 2.436 138 K HA 0.240 4.559 4.320 -0.000 0.000 0.282 138 K C 0.779 177.176 176.600 -0.338 0.000 1.044 138 K CA 0.619 56.470 56.287 -0.727 0.000 1.028 138 K CB 0.663 32.706 32.500 -0.761 0.000 0.919 138 K HN 0.847 nan 8.250 nan 0.000 0.474 139 I N -1.267 119.163 120.570 -0.234 0.000 4.154 139 I HA 0.294 4.464 4.170 -0.000 0.000 0.334 139 I C -0.317 175.749 176.117 -0.085 0.000 1.371 139 I CA -0.238 61.000 61.300 -0.104 0.000 1.110 139 I CB 0.607 38.605 38.000 -0.004 0.000 1.085 139 I HN 0.486 nan 8.210 nan 0.000 0.398 140 D N 0.927 121.247 120.400 -0.132 0.000 2.766 140 D HA 0.659 5.298 4.640 -0.000 0.000 0.244 140 D C -1.686 174.551 176.300 -0.105 0.000 1.198 140 D CA -0.189 53.756 54.000 -0.093 0.000 0.739 140 D CB 1.870 42.660 40.800 -0.016 0.000 1.379 140 D HN 0.324 nan 8.370 nan 0.000 0.437 141 A N 1.503 124.270 122.820 -0.088 0.000 2.455 141 A HA 0.786 5.106 4.320 -0.000 0.000 0.300 141 A C -1.045 176.530 177.584 -0.015 0.000 1.040 141 A CA -0.490 51.537 52.037 -0.017 0.000 0.697 141 A CB 2.178 21.065 19.000 -0.188 0.000 1.265 141 A HN 0.366 nan 8.150 nan 0.000 0.407 142 T N 1.497 116.046 114.554 -0.008 0.000 2.912 142 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 142 T C -1.734 172.796 174.700 -0.283 0.000 1.052 142 T CA -0.370 61.623 62.100 -0.179 0.000 0.996 142 T CB 1.647 70.370 68.868 -0.241 0.000 1.070 142 T HN 0.577 nan 8.240 nan 0.000 0.465 143 D N 1.412 121.604 120.400 -0.347 0.000 2.391 143 D HA 0.465 5.105 4.640 -0.000 0.000 0.245 143 D C -1.160 174.948 176.300 -0.320 0.000 1.069 143 D CA -0.160 53.681 54.000 -0.265 0.000 0.831 143 D CB 1.012 41.733 40.800 -0.133 0.000 1.204 143 D HN 0.374 nan 8.370 nan 0.000 0.503 144 Y N 1.417 121.770 120.300 0.088 0.000 2.335 144 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 144 Y C 0.467 176.380 175.900 0.021 0.000 0.977 144 Y CA -0.948 57.258 58.100 0.177 0.000 1.114 144 Y CB 1.294 40.023 38.460 0.448 0.000 1.182 144 Y HN 0.108 nan 8.280 nan 0.000 0.463 145 M N 3.699 123.410 119.600 0.186 0.000 2.120 145 M HA 0.138 4.618 4.480 -0.000 0.000 0.354 145 M C 0.529 176.818 176.300 -0.019 0.000 1.287 145 M CA -0.026 55.300 55.300 0.043 0.000 1.103 145 M CB 1.180 33.822 32.600 0.069 0.000 1.623 145 M HN 0.684 nan 8.290 nan 0.000 0.471 146 V N 2.477 122.257 119.914 -0.224 0.000 2.685 146 V HA 0.353 4.473 4.120 -0.000 0.000 0.244 146 V C 1.277 177.458 176.094 0.145 0.000 1.054 146 V CA 1.154 63.285 62.300 -0.283 0.000 1.076 146 V CB -0.475 30.993 31.823 -0.592 0.000 0.725 146 V HN 1.086 nan 8.190 nan 0.000 0.467 147 G N -0.027 108.822 108.800 0.080 0.000 2.378 147 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.198 147 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.198 147 G C -0.462 174.510 174.900 0.120 0.000 1.223 147 G CA -0.134 45.026 45.100 0.099 0.000 1.088 147 G HN 0.348 nan 8.290 nan 0.000 0.530 148 S N -0.242 115.454 115.700 -0.007 0.000 2.532 148 S HA 0.788 5.258 4.470 -0.000 0.000 0.299 148 S C -1.476 173.035 174.600 -0.147 0.000 1.105 148 S CA -0.363 57.854 58.200 0.028 0.000 1.018 148 S CB 1.385 64.576 63.200 -0.015 0.000 1.021 148 S HN 0.611 nan 8.310 nan 0.000 0.483 149 Y N 0.362 120.650 120.300 -0.021 0.000 2.536 149 Y HA 0.709 5.259 4.550 -0.000 0.000 0.347 149 Y C 0.681 176.612 175.900 0.052 0.000 1.000 149 Y CA -0.877 57.185 58.100 -0.064 0.000 1.051 149 Y CB 1.719 40.037 38.460 -0.236 0.000 1.259 149 Y HN 0.753 nan 8.280 nan 0.000 0.468 150 G N 1.617 110.557 108.800 0.233 0.000 2.471 150 G HA2 0.612 4.572 3.960 -0.000 0.000 0.332 150 G HA3 0.612 4.572 3.960 -0.000 0.000 0.332 150 G C -2.895 172.177 174.900 0.286 0.000 1.176 150 G CA -2.084 43.142 45.100 0.210 0.000 0.949 150 G HN 0.326 nan 8.290 nan 0.000 0.488 151 P HA 0.167 nan 4.420 nan 0.000 0.269 151 P C -0.428 176.942 177.300 0.117 0.000 1.217 151 P CA 0.032 63.223 63.100 0.152 0.000 0.783 151 P CB 1.164 32.919 31.700 0.092 0.000 0.898 152 R N 0.584 121.101 120.500 0.029 0.000 2.824 152 R HA 0.363 4.703 4.340 -0.000 0.000 0.267 152 R C -0.198 176.017 176.300 -0.141 0.000 1.035 152 R CA -0.250 55.817 56.100 -0.055 0.000 0.887 152 R CB 0.109 30.367 30.300 -0.070 0.000 1.262 152 R HN 0.355 nan 8.270 nan 0.000 0.487 153 A N 2.248 124.991 122.820 -0.129 0.000 1.929 153 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 153 A C 0.426 177.888 177.584 -0.203 0.000 1.176 153 A CA 0.875 52.830 52.037 -0.136 0.000 0.628 153 A CB -0.301 18.642 19.000 -0.094 0.000 0.816 153 A HN 0.688 nan 8.150 nan 0.000 0.444 154 E N 0.814 120.864 120.200 -0.250 0.000 2.384 154 E HA 0.135 4.485 4.350 -0.000 0.000 0.266 154 E C -0.117 176.195 176.600 -0.481 0.000 1.012 154 E CA -0.226 55.995 56.400 -0.298 0.000 0.901 154 E CB 0.561 30.107 29.700 -0.256 0.000 0.967 154 E HN 0.532 nan 8.360 nan 0.000 0.435 155 E N 2.441 122.412 120.200 -0.381 0.000 2.392 155 E HA -0.013 4.337 4.350 -0.000 0.000 0.264 155 E C -1.063 175.222 176.600 -0.525 0.000 1.024 155 E CA -0.211 55.934 56.400 -0.425 0.000 0.903 155 E CB 0.489 30.030 29.700 -0.266 0.000 0.963 155 E HN 0.298 nan 8.360 nan 0.000 0.432 156 Y N 1.936 121.878 120.300 -0.596 0.000 2.320 156 Y HA 0.213 4.763 4.550 -0.000 0.000 0.324 156 Y C 0.109 175.711 175.900 -0.496 0.000 1.190 156 Y CA -0.420 57.241 58.100 -0.732 0.000 1.215 156 Y CB 1.300 38.765 38.460 -1.658 0.000 1.221 156 Y HN 0.403 nan 8.280 nan 0.000 0.486 157 E N 3.192 123.406 120.200 0.023 0.000 2.186 157 E HA 0.137 4.487 4.350 -0.000 0.000 0.255 157 E C -1.565 175.175 176.600 0.233 0.000 0.881 157 E CA -0.590 55.862 56.400 0.086 0.000 0.752 157 E CB 1.446 31.159 29.700 0.022 0.000 1.176 157 E HN 0.425 nan 8.360 nan 0.000 0.421 158 F N 3.607 123.671 119.950 0.189 0.000 2.404 158 F HA 0.412 4.939 4.527 -0.000 0.000 0.345 158 F C -0.957 174.862 175.800 0.030 0.000 1.110 158 F CA -0.791 57.313 58.000 0.173 0.000 1.130 158 F CB 0.548 39.674 39.000 0.210 0.000 1.129 158 F HN 0.300 nan 8.300 nan 0.000 0.500 159 L N 6.265 126.928 121.223 -0.933 0.000 2.349 159 L HA 0.387 4.727 4.340 -0.000 0.000 0.278 159 L C 0.220 176.500 176.870 -0.984 0.000 0.996 159 L CA -0.864 53.527 54.840 -0.748 0.000 0.825 159 L CB 2.038 43.885 42.059 -0.354 0.000 1.243 159 L HN 0.755 nan 8.230 nan 0.000 0.412 160 T N 0.628 114.717 114.554 -0.776 0.000 2.726 160 T HA 0.406 4.756 4.350 -0.000 0.000 0.294 160 T C -2.406 172.119 174.700 -0.293 0.000 1.013 160 T CA -1.389 60.370 62.100 -0.568 0.000 0.996 160 T CB 0.626 69.120 68.868 -0.624 0.000 1.016 160 T HN 0.202 nan 8.240 nan 0.000 0.529 161 P HA 0.268 nan 4.420 nan 0.000 0.272 161 P C -0.447 176.787 177.300 -0.110 0.000 1.240 161 P CA -0.724 62.340 63.100 -0.060 0.000 0.791 161 P CB 0.234 31.958 31.700 0.040 0.000 0.978 162 V N 2.175 122.034 119.914 -0.091 0.000 2.617 162 V HA -0.009 4.111 4.120 -0.000 0.000 0.304 162 V C 0.797 176.808 176.094 -0.138 0.000 1.040 162 V CA 0.870 63.100 62.300 -0.115 0.000 1.149 162 V CB -0.444 31.346 31.823 -0.054 0.000 0.914 162 V HN 0.490 nan 8.190 nan 0.000 0.487 163 E N 3.254 123.288 120.200 -0.277 0.000 2.339 163 E HA 0.567 4.917 4.350 -0.000 0.000 0.262 163 E C -0.719 175.834 176.600 -0.078 0.000 0.934 163 E CA -0.758 55.476 56.400 -0.277 0.000 0.802 163 E CB 2.630 31.935 29.700 -0.659 0.000 1.275 163 E HN 0.730 nan 8.360 nan 0.000 0.427 164 E N 0.177 120.429 120.200 0.088 0.000 2.234 164 E HA 0.539 4.889 4.350 -0.000 0.000 0.266 164 E C -1.312 175.447 176.600 0.265 0.000 0.877 164 E CA -0.728 55.786 56.400 0.190 0.000 0.758 164 E CB 1.755 31.513 29.700 0.096 0.000 1.170 164 E HN 0.542 nan 8.360 nan 0.000 0.415 165 A N 5.605 128.580 122.820 0.258 0.000 2.440 165 A HA 0.359 4.679 4.320 -0.000 0.000 0.251 165 A C -2.158 175.446 177.584 0.033 0.000 1.089 165 A CA -1.152 50.946 52.037 0.101 0.000 0.779 165 A CB -0.099 18.857 19.000 -0.073 0.000 1.022 165 A HN 0.458 nan 8.150 nan 0.000 0.492 166 P HA 0.054 nan 4.420 nan 0.000 0.269 166 P C -0.680 176.621 177.300 0.003 0.000 1.211 166 P CA 0.185 63.291 63.100 0.009 0.000 0.781 166 P CB 0.519 32.224 31.700 0.008 0.000 0.877 167 K N 0.723 121.129 120.400 0.011 0.000 2.397 167 K HA 0.623 4.943 4.320 -0.000 0.000 0.253 167 K C -0.857 175.748 176.600 0.010 0.000 0.932 167 K CA -0.471 55.816 56.287 0.000 0.000 0.795 167 K CB 1.395 33.895 32.500 -0.001 0.000 1.159 167 K HN 0.870 nan 8.250 nan 0.000 0.424 168 G N 2.928 111.730 108.800 0.005 0.000 2.435 168 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.603 168 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.603 168 G C 0.147 175.055 174.900 0.013 0.000 1.496 168 G CA -0.261 44.844 45.100 0.009 0.000 0.896 168 G HN 0.733 nan 8.290 nan 0.000 0.657 169 M N 1.399 121.003 119.600 0.007 0.000 2.195 169 M HA 0.063 4.543 4.480 -0.000 0.000 0.260 169 M C 1.927 178.234 176.300 0.011 0.000 1.066 169 M CA 2.090 57.394 55.300 0.006 0.000 1.089 169 M CB -0.387 32.214 32.600 0.001 0.000 1.377 169 M HN 0.453 nan 8.290 nan 0.000 0.411 170 L N 0.589 121.821 121.223 0.014 0.000 2.217 170 L HA 0.141 4.481 4.340 -0.000 0.000 0.211 170 L C 2.657 179.548 176.870 0.034 0.000 1.107 170 L CA 1.727 56.576 54.840 0.015 0.000 0.783 170 L CB -1.039 41.029 42.059 0.013 0.000 0.919 170 L HN 0.540 nan 8.230 nan 0.000 0.442 171 A N -1.393 121.461 122.820 0.058 0.000 2.178 171 A HA 0.074 4.394 4.320 -0.000 0.000 0.211 171 A C 1.332 179.015 177.584 0.164 0.000 1.157 171 A CA -0.094 52.016 52.037 0.120 0.000 0.780 171 A CB -0.214 18.849 19.000 0.104 0.000 0.828 171 A HN 0.229 nan 8.150 nan 0.000 0.476 172 R N -0.684 119.869 120.500 0.090 0.000 2.774 172 R HA 0.460 4.800 4.340 -0.000 0.000 0.269 172 R C 0.672 177.020 176.300 0.081 0.000 1.068 172 R CA 0.688 56.842 56.100 0.089 0.000 1.180 172 R CB 0.098 30.417 30.300 0.032 0.000 1.077 172 R HN 0.536 nan 8.270 nan 0.000 0.513 173 G N -0.080 108.772 108.800 0.086 0.000 2.343 173 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.562 173 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.562 173 G C -1.199 173.742 174.900 0.068 0.000 1.269 173 G CA -0.894 44.218 45.100 0.019 0.000 1.011 173 G HN 0.476 nan 8.290 nan 0.000 0.498 174 S N -0.438 115.242 115.700 -0.033 0.000 2.578 174 S HA 0.782 5.252 4.470 -0.000 0.000 0.283 174 S C -1.212 173.333 174.600 -0.091 0.000 1.195 174 S CA -0.242 57.980 58.200 0.036 0.000 1.050 174 S CB 1.119 64.327 63.200 0.013 0.000 1.012 174 S HN 0.529 nan 8.310 nan 0.000 0.511 175 Y N 0.442 120.721 120.300 -0.034 0.000 2.425 175 Y HA 0.444 4.994 4.550 -0.000 0.000 0.344 175 Y C 0.399 176.230 175.900 -0.116 0.000 0.969 175 Y CA -0.788 57.280 58.100 -0.052 0.000 1.052 175 Y CB 1.676 40.104 38.460 -0.053 0.000 1.215 175 Y HN 0.469 nan 8.280 nan 0.000 0.451 176 S N 4.171 119.895 115.700 0.040 0.000 2.480 176 S HA 0.608 5.078 4.470 -0.000 0.000 0.286 176 S C -0.713 173.796 174.600 -0.152 0.000 1.180 176 S CA -0.540 57.603 58.200 -0.096 0.000 1.075 176 S CB 0.308 63.444 63.200 -0.106 0.000 0.996 176 S HN 0.314 nan 8.310 nan 0.000 0.487 177 I N 3.350 123.665 120.570 -0.425 0.000 2.406 177 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 177 I C -0.039 175.865 176.117 -0.355 0.000 0.999 177 I CA -0.554 60.448 61.300 -0.497 0.000 1.124 177 I CB 1.641 38.907 38.000 -1.223 0.000 1.289 177 I HN 0.469 nan 8.210 nan 0.000 0.441 178 K N 4.378 124.683 120.400 -0.158 0.000 2.334 178 K HA 0.473 4.793 4.320 -0.000 0.000 0.265 178 K C -0.461 175.997 176.600 -0.238 0.000 1.039 178 K CA -0.234 55.949 56.287 -0.174 0.000 0.920 178 K CB 1.494 33.918 32.500 -0.127 0.000 1.160 178 K HN 0.515 nan 8.250 nan 0.000 0.451 179 S N 2.450 117.898 115.700 -0.421 0.000 2.565 179 S HA 0.512 4.982 4.470 -0.000 0.000 0.290 179 S C -0.389 173.777 174.600 -0.723 0.000 1.150 179 S CA -0.816 56.967 58.200 -0.695 0.000 1.058 179 S CB 1.334 63.871 63.200 -1.105 0.000 1.032 179 S HN 0.468 nan 8.310 nan 0.000 0.510 180 R N 1.071 121.275 120.500 -0.494 0.000 2.533 180 R HA 0.355 4.695 4.340 -0.000 0.000 0.288 180 R C -1.904 174.482 176.300 0.144 0.000 1.039 180 R CA -0.500 55.513 56.100 -0.145 0.000 0.909 180 R CB 1.598 31.790 30.300 -0.180 0.000 1.195 180 R HN 0.542 nan 8.270 nan 0.000 0.438 181 F N 1.933 122.029 119.950 0.244 0.000 2.388 181 F HA 0.446 4.973 4.527 -0.000 0.000 0.358 181 F C 0.033 175.941 175.800 0.179 0.000 1.122 181 F CA 0.122 58.294 58.000 0.287 0.000 1.056 181 F CB 1.654 40.884 39.000 0.383 0.000 1.155 181 F HN 0.374 nan 8.300 nan 0.000 0.461 182 T N 3.448 117.852 114.554 -0.250 0.000 2.669 182 T HA 0.670 5.020 4.350 -0.000 0.000 0.283 182 T C -1.482 173.075 174.700 -0.239 0.000 1.019 182 T CA -0.237 61.756 62.100 -0.179 0.000 1.039 182 T CB 1.370 70.148 68.868 -0.149 0.000 1.374 182 T HN 0.721 nan 8.240 nan 0.000 0.523 183 D N -0.780 119.531 120.400 -0.149 0.000 3.145 183 D HA 0.247 4.887 4.640 -0.000 0.000 0.345 183 D C -1.490 174.770 176.300 -0.067 0.000 1.391 183 D CA -0.474 53.468 54.000 -0.096 0.000 0.930 183 D CB -0.231 40.583 40.800 0.024 0.000 1.451 183 D HN 0.298 nan 8.370 nan 0.000 0.555 184 D N 0.302 120.685 120.400 -0.029 0.000 2.545 184 D HA 0.263 4.903 4.640 -0.000 0.000 0.227 184 D C -0.372 175.919 176.300 -0.015 0.000 1.150 184 D CA 0.349 54.337 54.000 -0.021 0.000 1.046 184 D CB 0.132 40.928 40.800 -0.006 0.000 1.098 184 D HN 0.290 nan 8.370 nan 0.000 0.502 185 D N 0.033 120.411 120.400 -0.037 0.000 1.412 185 D HA -0.092 4.548 4.640 -0.000 0.000 0.786 185 D C 0.401 176.666 176.300 -0.059 0.000 0.571 185 D CA -0.208 53.769 54.000 -0.039 0.000 1.290 185 D CB 0.571 41.345 40.800 -0.044 0.000 1.180 185 D HN 0.026 nan 8.370 nan 0.000 0.439 186 K N 0.869 121.218 120.400 -0.085 0.000 3.366 186 K HA -0.071 4.249 4.320 -0.000 0.000 0.285 186 K C -0.608 175.916 176.600 -0.127 0.000 1.356 186 K CA 0.432 56.664 56.287 -0.092 0.000 0.847 186 K CB -2.632 29.831 32.500 -0.062 0.000 1.587 186 K HN 0.195 nan 8.250 nan 0.000 0.504 187 T N 2.104 116.540 114.554 -0.197 0.000 2.829 187 T HA -0.011 4.339 4.350 -0.000 0.000 0.293 187 T C 0.329 174.816 174.700 -0.354 0.000 0.970 187 T CA 0.163 62.080 62.100 -0.305 0.000 1.168 187 T CB 0.539 69.104 68.868 -0.505 0.000 0.911 187 T HN 0.067 nan 8.240 nan 0.000 0.535 188 D N 2.216 122.508 120.400 -0.180 0.000 2.470 188 D HA 0.033 4.673 4.640 -0.000 0.000 0.226 188 D C 1.232 177.528 176.300 -0.006 0.000 1.196 188 D CA -0.155 53.807 54.000 -0.063 0.000 0.979 188 D CB 0.113 40.913 40.800 -0.000 0.000 1.059 188 D HN 0.514 nan 8.370 nan 0.000 0.515 189 H N 2.199 121.362 119.070 0.155 0.000 2.357 189 H HA 0.096 4.652 4.556 -0.000 0.000 0.301 189 H C 0.316 175.771 175.328 0.211 0.000 1.082 189 H CA 0.752 56.917 56.048 0.196 0.000 1.342 189 H CB 0.276 30.221 29.762 0.306 0.000 1.389 189 H HN 0.312 nan 8.280 nan 0.000 0.511 190 L N -0.511 120.958 121.223 0.410 0.000 2.643 190 L HA 0.290 4.630 4.340 -0.000 0.000 0.257 190 L C -1.309 175.874 176.870 0.523 0.000 0.922 190 L CA -0.235 54.848 54.840 0.405 0.000 0.909 190 L CB 2.115 44.383 42.059 0.348 0.000 1.424 190 L HN -0.201 nan 8.230 nan 0.000 0.422 191 S N 3.870 119.820 115.700 0.417 0.000 2.659 191 S HA 0.769 5.239 4.470 -0.000 0.000 0.312 191 S C -1.474 173.367 174.600 0.402 0.000 1.114 191 S CA -0.441 57.936 58.200 0.294 0.000 1.063 191 S CB 0.639 63.913 63.200 0.123 0.000 0.996 191 S HN 0.615 nan 8.310 nan 0.000 0.478 192 W N 1.876 123.268 121.300 0.153 0.000 2.975 192 W HA 0.850 5.510 4.660 -0.000 0.000 0.342 192 W C -0.844 175.810 176.519 0.226 0.000 1.168 192 W CA -0.854 56.587 57.345 0.160 0.000 1.141 192 W CB 0.760 30.311 29.460 0.152 0.000 1.445 192 W HN 0.457 nan 8.180 nan 0.000 0.560 193 E N 1.774 122.186 120.200 0.354 0.000 2.266 193 E HA 0.495 4.845 4.350 -0.000 0.000 0.268 193 E C -1.202 175.657 176.600 0.431 0.000 0.879 193 E CA -0.849 55.684 56.400 0.221 0.000 0.762 193 E CB 1.770 31.500 29.700 0.049 0.000 1.199 193 E HN 0.577 nan 8.360 nan 0.000 0.422 194 W N 1.974 123.322 121.300 0.080 0.000 3.074 194 W HA 0.528 5.188 4.660 -0.000 0.000 0.332 194 W C -1.429 175.122 176.519 0.053 0.000 1.253 194 W CA -0.907 56.482 57.345 0.073 0.000 1.180 194 W CB 0.181 29.731 29.460 0.150 0.000 1.445 194 W HN 0.289 nan 8.180 nan 0.000 0.573 195 N N 1.544 120.294 118.700 0.083 0.000 2.361 195 N HA 0.571 5.311 4.740 -0.000 0.000 0.302 195 N C -1.555 174.014 175.510 0.098 0.000 1.074 195 N CA -0.643 52.392 53.050 -0.025 0.000 0.850 195 N CB 2.549 41.044 38.487 0.012 0.000 1.228 195 N HN 0.452 nan 8.380 nan 0.000 0.491 196 L N 1.406 122.658 121.223 0.049 0.000 2.342 196 L HA 0.436 4.775 4.340 -0.000 0.000 0.276 196 L C -0.646 176.336 176.870 0.186 0.000 0.997 196 L CA -0.165 54.782 54.840 0.178 0.000 0.838 196 L CB 1.266 43.362 42.059 0.061 0.000 1.224 196 L HN 0.386 nan 8.230 nan 0.000 0.416 197 T N 6.517 121.182 114.554 0.186 0.000 2.767 197 T HA 0.568 4.918 4.350 -0.000 0.000 0.284 197 T C 0.042 174.808 174.700 0.110 0.000 0.973 197 T CA -0.023 62.171 62.100 0.157 0.000 0.996 197 T CB 0.536 69.477 68.868 0.121 0.000 0.927 197 T HN 0.406 nan 8.240 nan 0.000 0.456 198 I N 4.284 124.922 120.570 0.113 0.000 2.312 198 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 198 I C 0.410 176.529 176.117 0.004 0.000 1.008 198 I CA -0.574 60.742 61.300 0.026 0.000 1.226 198 I CB 0.958 38.981 38.000 0.039 0.000 1.371 198 I HN 0.369 nan 8.210 nan 0.000 0.468 199 K N 4.757 125.118 120.400 -0.065 0.000 2.313 199 K HA 0.395 4.715 4.320 -0.000 0.000 0.235 199 K C 0.568 177.094 176.600 -0.123 0.000 1.035 199 K CA -0.977 55.269 56.287 -0.069 0.000 0.868 199 K CB 2.196 34.666 32.500 -0.050 0.000 1.232 199 K HN 0.337 nan 8.250 nan 0.000 0.459 200 K N 0.406 120.753 120.400 -0.089 0.000 2.097 200 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 200 K C -0.213 176.297 176.600 -0.149 0.000 1.050 200 K CA 1.566 57.795 56.287 -0.096 0.000 0.938 200 K CB 0.288 32.758 32.500 -0.051 0.000 0.718 200 K HN 0.444 nan 8.250 nan 0.000 0.442 201 D N -2.791 117.521 120.400 -0.146 0.000 2.559 201 D HA 0.078 4.718 4.640 -0.000 0.000 0.250 201 D C 0.105 176.301 176.300 -0.173 0.000 1.135 201 D CA -0.597 53.299 54.000 -0.172 0.000 0.955 201 D CB 0.585 41.367 40.800 -0.030 0.000 1.442 201 D HN -0.039 nan 8.370 nan 0.000 0.471 202 W N 1.415 122.725 121.300 0.017 0.000 1.647 202 W HA -0.100 4.560 4.660 -0.000 0.000 0.280 202 W C 1.416 177.949 176.519 0.024 0.000 0.889 202 W CA 0.996 58.352 57.345 0.018 0.000 0.967 202 W CB 0.063 29.531 29.460 0.013 0.000 1.083 202 W HN 0.304 nan 8.180 nan 0.000 0.513 203 K N 0.000 120.585 120.400 0.309 0.000 2.780 203 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 203 K CA 0.000 56.390 56.287 0.172 0.000 0.838 203 K CB 0.000 32.594 32.500 0.157 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543