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 3k0y_1_A DATA FIRST_RESID 34 DATA SEQUENCE DIWIAVATVV PEGNNVYYLR LDDGDKLWPA ATNYPNYQPK PNQRALVNFT DATA SEQUENCE ILADXXXXXX XXXSHYIKVN AIHNILTKSI AKNEGAANDS IYGTDPVSIY DATA SEQUENCE NNNXWIGDGY LNIYFETLWG GKTAHFINLI QPDAENDPYT LEFRHNAYDD DATA SEQUENCE PQYTIGAGRV AFNLSSLPDT KGETVDLVVN YWTSEGKQAY KLKYNSDKTK DATA SEQUENCE XXXXXXXXXX XXXXNITDXK 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 0.000 175.928 176.300 -0.620 0.000 2.045 34 D CA 0.000 53.730 54.000 -0.450 0.000 0.868 34 D CB 0.000 40.635 40.800 -0.275 0.000 0.688 35 I N 2.056 122.236 120.570 -0.651 0.000 2.371 35 I HA 0.353 4.523 4.170 0.001 0.000 0.290 35 I C -0.587 175.021 176.117 -0.847 0.000 1.028 35 I CA -0.014 60.939 61.300 -0.578 0.000 1.345 35 I CB 0.593 38.382 38.000 -0.352 0.000 1.407 35 I HN 0.143 nan 8.210 nan 0.000 0.501 36 W N 6.809 127.749 121.300 -0.601 0.000 2.689 36 W HA 0.712 5.373 4.660 0.001 0.000 0.340 36 W C -0.590 175.566 176.519 -0.604 0.000 1.060 36 W CA -0.564 56.354 57.345 -0.712 0.000 1.218 36 W CB 1.245 29.991 29.460 -1.190 0.000 1.410 36 W HN 0.133 nan 8.180 nan 0.000 0.528 37 I N 3.187 123.739 120.570 -0.029 0.000 2.436 37 I HA 0.789 4.960 4.170 0.001 0.000 0.289 37 I C -0.115 176.077 176.117 0.125 0.000 1.010 37 I CA -0.904 60.416 61.300 0.034 0.000 1.098 37 I CB 1.331 39.330 38.000 -0.002 0.000 1.266 37 I HN 0.527 nan 8.210 nan 0.000 0.434 38 A N 5.053 128.003 122.820 0.217 0.000 2.612 38 A HA 0.724 5.045 4.320 0.001 0.000 0.293 38 A C -1.218 176.471 177.584 0.176 0.000 1.075 38 A CA -0.539 51.617 52.037 0.198 0.000 0.680 38 A CB 1.678 20.837 19.000 0.264 0.000 1.279 38 A HN 0.333 nan 8.150 nan 0.000 0.411 39 V N 1.000 121.016 119.914 0.171 0.000 2.530 39 V HA 0.587 4.708 4.120 0.001 0.000 0.282 39 V C 0.666 176.819 176.094 0.099 0.000 1.048 39 V CA 0.657 63.053 62.300 0.159 0.000 0.997 39 V CB 0.777 32.765 31.823 0.275 0.000 0.987 39 V HN 1.447 nan 8.190 nan 0.000 0.477 40 A N 3.702 126.539 122.820 0.028 0.000 2.454 40 A HA 0.805 5.125 4.320 0.001 0.000 0.302 40 A C -0.181 177.365 177.584 -0.063 0.000 1.079 40 A CA -0.621 51.408 52.037 -0.013 0.000 0.731 40 A CB 1.682 20.660 19.000 -0.037 0.000 1.299 40 A HN 0.661 nan 8.150 nan 0.000 0.413 41 T N 1.370 115.891 114.554 -0.056 0.000 2.771 41 T HA 0.439 4.790 4.350 0.001 0.000 0.291 41 T C 0.004 174.674 174.700 -0.049 0.000 0.954 41 T CA -0.208 61.847 62.100 -0.075 0.000 1.045 41 T CB 0.914 69.778 68.868 -0.006 0.000 0.917 41 T HN 0.450 nan 8.240 nan 0.000 0.484 42 V N 4.557 124.441 119.914 -0.051 0.000 2.455 42 V HA 0.204 4.324 4.120 0.001 0.000 0.273 42 V C 0.128 176.184 176.094 -0.064 0.000 1.045 42 V CA -0.373 61.913 62.300 -0.023 0.000 0.976 42 V CB 0.970 32.773 31.823 -0.034 0.000 0.993 42 V HN 0.688 nan 8.190 nan 0.000 0.475 43 V N 8.154 127.977 119.914 -0.152 0.000 2.326 43 V HA 0.323 4.444 4.120 0.001 0.000 0.281 43 V C -2.233 173.787 176.094 -0.124 0.000 1.015 43 V CA -1.887 60.254 62.300 -0.266 0.000 0.823 43 V CB 1.410 32.812 31.823 -0.702 0.000 1.009 43 V HN 0.718 nan 8.190 nan 0.000 0.436 44 P HA 0.207 nan 4.420 nan 0.000 0.270 44 P C 0.369 177.722 177.300 0.089 0.000 1.227 44 P CA 0.204 63.354 63.100 0.084 0.000 0.788 44 P CB 1.238 32.967 31.700 0.049 0.000 0.926 45 E N -0.648 119.623 120.200 0.119 0.000 2.684 45 E HA 0.313 4.663 4.350 0.001 0.000 0.204 45 E C 0.242 176.888 176.600 0.077 0.000 0.900 45 E CA -0.085 56.378 56.400 0.105 0.000 1.481 45 E CB 0.672 30.447 29.700 0.126 0.000 1.468 45 E HN 0.543 nan 8.360 nan 0.000 0.778 46 G N 0.333 109.182 108.800 0.081 0.000 2.691 46 G HA2 0.336 4.297 3.960 0.001 0.000 0.298 46 G HA3 0.336 4.297 3.960 0.001 0.000 0.298 46 G C -0.763 174.179 174.900 0.070 0.000 1.471 46 G CA -0.218 44.919 45.100 0.062 0.000 0.912 46 G HN 0.036 nan 8.290 nan 0.000 0.553 47 N N 0.455 119.188 118.700 0.055 0.000 1.276 47 N HA -0.271 4.469 4.740 0.001 0.000 0.137 47 N C 0.804 176.359 175.510 0.076 0.000 0.642 47 N CA 2.023 55.106 53.050 0.056 0.000 0.986 47 N CB -0.574 37.946 38.487 0.055 0.000 1.277 47 N HN 0.573 nan 8.380 nan 0.000 0.495 48 N N 0.224 118.988 118.700 0.106 0.000 2.273 48 N HA 0.259 4.999 4.740 0.001 0.000 0.231 48 N C -1.090 174.587 175.510 0.279 0.000 1.134 48 N CA 0.042 53.189 53.050 0.161 0.000 0.856 48 N CB 0.517 39.094 38.487 0.151 0.000 1.068 48 N HN 0.205 nan 8.380 nan 0.000 0.510 49 V N 1.823 121.868 119.914 0.219 0.000 2.546 49 V HA 0.397 4.517 4.120 0.001 0.000 0.284 49 V C -0.415 175.862 176.094 0.305 0.000 1.050 49 V CA -0.429 61.998 62.300 0.211 0.000 0.981 49 V CB 0.287 32.174 31.823 0.107 0.000 0.990 49 V HN 0.319 nan 8.190 nan 0.000 0.474 50 Y N 3.830 124.211 120.300 0.135 0.000 2.592 50 Y HA 0.732 5.283 4.550 0.001 0.000 0.334 50 Y C -1.158 174.864 175.900 0.202 0.000 1.136 50 Y CA -2.025 56.147 58.100 0.119 0.000 1.042 50 Y CB 0.976 39.499 38.460 0.105 0.000 1.325 50 Y HN 0.655 nan 8.280 nan 0.000 0.457 51 Y N 0.843 121.254 120.300 0.184 0.000 2.650 51 Y HA 0.910 5.461 4.550 0.001 0.000 0.331 51 Y C -1.730 174.286 175.900 0.193 0.000 1.082 51 Y CA -2.121 56.065 58.100 0.143 0.000 1.171 51 Y CB 1.489 40.139 38.460 0.317 0.000 1.326 51 Y HN 0.677 nan 8.280 nan 0.000 0.513 52 L N 2.494 123.867 121.223 0.250 0.000 2.341 52 L HA 0.590 4.930 4.340 0.001 0.000 0.278 52 L C -0.432 176.496 176.870 0.095 0.000 1.005 52 L CA -0.891 54.001 54.840 0.087 0.000 0.818 52 L CB 2.032 44.084 42.059 -0.012 0.000 1.259 52 L HN 0.700 nan 8.230 nan 0.000 0.418 53 R N 3.301 123.828 120.500 0.046 0.000 2.265 53 R HA 0.599 4.939 4.340 0.001 0.000 0.328 53 R C -0.934 175.378 176.300 0.020 0.000 0.969 53 R CA -0.505 55.636 56.100 0.068 0.000 0.832 53 R CB 0.884 31.248 30.300 0.108 0.000 1.139 53 R HN 0.585 nan 8.270 nan 0.000 0.457 54 L N 2.932 124.149 121.223 -0.009 0.000 2.468 54 L HA 0.142 4.482 4.340 0.001 0.000 0.254 54 L C 0.982 177.880 176.870 0.046 0.000 1.171 54 L CA -0.691 54.147 54.840 -0.003 0.000 0.809 54 L CB 0.817 42.846 42.059 -0.050 0.000 1.155 54 L HN 0.685 nan 8.230 nan 0.000 0.473 55 D N 0.594 121.044 120.400 0.084 0.000 2.123 55 D HA -0.184 4.456 4.640 0.001 0.000 0.196 55 D C 1.184 177.531 176.300 0.078 0.000 0.992 55 D CA 1.505 55.582 54.000 0.127 0.000 0.833 55 D CB -0.206 40.721 40.800 0.212 0.000 0.954 55 D HN 0.637 nan 8.370 nan 0.000 0.455 56 D N -0.841 119.578 120.400 0.032 0.000 2.338 56 D HA 0.082 4.723 4.640 0.001 0.000 0.239 56 D C 1.499 177.799 176.300 0.001 0.000 1.095 56 D CA 0.801 54.805 54.000 0.007 0.000 0.888 56 D CB -0.303 40.481 40.800 -0.027 0.000 0.899 56 D HN 0.276 nan 8.370 nan 0.000 0.525 57 G N -0.087 108.721 108.800 0.014 0.000 2.234 57 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 57 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 57 G C -0.083 174.806 174.900 -0.020 0.000 0.987 57 G CA 0.101 45.208 45.100 0.012 0.000 0.625 57 G HN 0.440 nan 8.290 nan 0.000 0.532 58 D N 1.431 121.805 120.400 -0.044 0.000 2.472 58 D HA 0.356 4.997 4.640 0.001 0.000 0.237 58 D C 0.798 177.021 176.300 -0.129 0.000 1.141 58 D CA 0.633 54.580 54.000 -0.088 0.000 0.875 58 D CB 0.585 41.363 40.800 -0.037 0.000 1.192 58 D HN 0.426 nan 8.370 nan 0.000 0.450 59 K N 1.878 122.116 120.400 -0.270 0.000 2.159 59 K HA 0.542 4.862 4.320 0.001 0.000 0.266 59 K C -0.437 175.792 176.600 -0.619 0.000 0.975 59 K CA -0.667 55.409 56.287 -0.351 0.000 0.865 59 K CB 1.331 33.543 32.500 -0.481 0.000 1.087 59 K HN 0.235 nan 8.250 nan 0.000 0.446 60 L N 2.438 123.397 121.223 -0.440 0.000 2.381 60 L HA 0.466 4.807 4.340 0.001 0.000 0.274 60 L C -1.068 175.639 176.870 -0.271 0.000 0.988 60 L CA -0.900 53.673 54.840 -0.444 0.000 0.824 60 L CB 1.288 43.124 42.059 -0.373 0.000 1.263 60 L HN 0.443 nan 8.230 nan 0.000 0.410 61 W N 3.315 124.522 121.300 -0.155 0.000 2.318 61 W HA 0.385 5.046 4.660 0.001 0.000 0.315 61 W C -2.438 174.046 176.519 -0.057 0.000 1.033 61 W CA -3.093 54.163 57.345 -0.147 0.000 1.275 61 W CB 0.973 30.256 29.460 -0.295 0.000 1.250 61 W HN 0.149 nan 8.180 nan 0.000 0.421 62 P HA 0.078 nan 4.420 nan 0.000 0.269 62 P C 0.656 178.037 177.300 0.135 0.000 1.252 62 P CA 0.549 63.677 63.100 0.047 0.000 0.780 62 P CB 0.732 32.340 31.700 -0.153 0.000 0.829 63 A N 3.574 126.520 122.820 0.210 0.000 2.021 63 A HA 0.443 4.764 4.320 0.001 0.000 0.216 63 A C 0.990 178.631 177.584 0.095 0.000 1.163 63 A CA 1.342 53.484 52.037 0.175 0.000 0.676 63 A CB -0.141 18.957 19.000 0.163 0.000 0.818 63 A HN 0.542 nan 8.150 nan 0.000 0.453 64 A N -2.358 120.519 122.820 0.096 0.000 2.593 64 A HA 0.732 5.053 4.320 0.001 0.000 0.290 64 A C -0.478 177.162 177.584 0.093 0.000 1.126 64 A CA 0.125 52.212 52.037 0.084 0.000 0.695 64 A CB 1.030 20.076 19.000 0.077 0.000 1.290 64 A HN 0.516 nan 8.150 nan 0.000 0.414 65 T N -0.464 114.155 114.554 0.108 0.000 3.047 65 T HA 0.339 4.689 4.350 0.001 0.000 0.340 65 T C -0.440 174.363 174.700 0.171 0.000 1.421 65 T CA -0.541 61.642 62.100 0.138 0.000 1.090 65 T CB 0.985 69.950 68.868 0.161 0.000 1.292 65 T HN 0.497 nan 8.240 nan 0.000 0.480 66 N N 1.885 120.719 118.700 0.223 0.000 2.494 66 N HA 0.050 4.790 4.740 0.001 0.000 0.182 66 N C -0.567 175.176 175.510 0.388 0.000 1.076 66 N CA 0.704 53.919 53.050 0.274 0.000 0.908 66 N CB 0.078 38.742 38.487 0.294 0.000 0.967 66 N HN 0.542 nan 8.380 nan 0.000 0.449 67 Y N 0.703 121.067 120.300 0.106 0.000 2.915 67 Y HA 0.339 4.889 4.550 0.001 0.000 0.350 67 Y C -1.554 174.453 175.900 0.178 0.000 1.061 67 Y CA -3.051 55.130 58.100 0.135 0.000 1.179 67 Y CB 0.870 39.420 38.460 0.150 0.000 1.180 67 Y HN -0.013 nan 8.280 nan 0.000 0.605 68 P HA -0.038 nan 4.420 nan 0.000 0.233 68 P C 0.320 177.758 177.300 0.230 0.000 1.167 68 P CA 1.001 64.240 63.100 0.232 0.000 0.770 68 P CB 0.622 32.414 31.700 0.153 0.000 0.837 69 N N -1.024 117.806 118.700 0.217 0.000 2.268 69 N HA 0.003 4.743 4.740 0.001 0.000 0.204 69 N C 0.133 175.753 175.510 0.182 0.000 1.124 69 N CA -0.344 52.802 53.050 0.161 0.000 0.838 69 N CB -0.509 38.035 38.487 0.096 0.000 0.994 69 N HN 0.235 nan 8.380 nan 0.000 0.489 70 Y N 2.146 122.542 120.300 0.160 0.000 2.610 70 Y HA 0.037 4.588 4.550 0.001 0.000 0.332 70 Y C 0.480 176.396 175.900 0.026 0.000 1.201 70 Y CA -0.139 58.026 58.100 0.108 0.000 1.465 70 Y CB 0.509 39.033 38.460 0.107 0.000 1.283 70 Y HN -0.049 nan 8.280 nan 0.000 0.563 71 Q N 9.032 128.403 119.800 -0.715 0.000 2.430 71 Q HA 0.406 4.746 4.340 0.001 0.000 0.245 71 Q C -2.765 172.780 176.000 -0.760 0.000 1.021 71 Q CA -2.644 52.853 55.803 -0.510 0.000 0.867 71 Q CB 0.864 29.423 28.738 -0.299 0.000 1.210 71 Q HN 0.386 nan 8.270 nan 0.000 0.487 72 P HA 0.185 nan 4.420 nan 0.000 0.275 72 P C -1.121 176.069 177.300 -0.183 0.000 1.227 72 P CA -0.226 62.687 63.100 -0.313 0.000 0.781 72 P CB 1.125 32.764 31.700 -0.102 0.000 0.906 73 K N 2.895 123.211 120.400 -0.141 0.000 2.385 73 K HA 0.499 4.819 4.320 0.001 0.000 0.248 73 K C -2.413 174.166 176.600 -0.034 0.000 0.955 73 K CA -2.315 53.923 56.287 -0.080 0.000 0.816 73 K CB 1.633 34.082 32.500 -0.086 0.000 1.250 73 K HN 0.355 nan 8.250 nan 0.000 0.434 74 P HA 0.024 nan 4.420 nan 0.000 0.271 74 P C -1.076 176.245 177.300 0.035 0.000 1.216 74 P CA 0.125 63.233 63.100 0.014 0.000 0.776 74 P CB 0.182 31.894 31.700 0.021 0.000 0.881 75 N N -1.272 117.468 118.700 0.067 0.000 2.756 75 N HA -0.223 4.517 4.740 0.001 0.000 0.248 75 N C -0.365 175.206 175.510 0.102 0.000 1.062 75 N CA 0.617 53.757 53.050 0.149 0.000 0.696 75 N CB -1.417 37.158 38.487 0.147 0.000 0.946 75 N HN 0.544 nan 8.380 nan 0.000 0.548 76 Q N 0.835 120.637 119.800 0.004 0.000 2.337 76 Q HA 0.482 4.822 4.340 0.001 0.000 0.270 76 Q C -0.888 175.025 176.000 -0.145 0.000 1.043 76 Q CA -0.650 55.116 55.803 -0.062 0.000 0.794 76 Q CB 1.207 29.919 28.738 -0.043 0.000 1.281 76 Q HN 0.201 nan 8.270 nan 0.000 0.446 77 R N 1.670 122.034 120.500 -0.228 0.000 2.674 77 R HA 0.946 5.286 4.340 0.001 0.000 0.266 77 R C -0.987 175.240 176.300 -0.122 0.000 1.016 77 R CA -0.783 55.172 56.100 -0.241 0.000 1.062 77 R CB 1.799 31.872 30.300 -0.378 0.000 1.142 77 R HN 0.703 nan 8.270 nan 0.000 0.517 78 A N 1.360 124.132 122.820 -0.081 0.000 2.572 78 A HA 0.407 4.727 4.320 0.001 0.000 0.295 78 A C -1.638 175.953 177.584 0.012 0.000 1.072 78 A CA -0.726 51.290 52.037 -0.036 0.000 0.691 78 A CB 1.540 20.501 19.000 -0.066 0.000 1.291 78 A HN 0.497 nan 8.150 nan 0.000 0.404 79 L N 2.127 123.387 121.223 0.061 0.000 2.278 79 L HA 0.589 4.930 4.340 0.001 0.000 0.287 79 L C -0.781 176.132 176.870 0.073 0.000 1.072 79 L CA 0.177 55.074 54.840 0.096 0.000 0.819 79 L CB 0.912 43.050 42.059 0.132 0.000 1.176 79 L HN 0.428 nan 8.230 nan 0.000 0.435 80 V N 5.111 125.087 119.914 0.103 0.000 2.448 80 V HA 0.444 4.565 4.120 0.001 0.000 0.295 80 V C -0.195 176.039 176.094 0.234 0.000 1.025 80 V CA -0.852 61.524 62.300 0.126 0.000 0.859 80 V CB 1.629 33.532 31.823 0.132 0.000 0.988 80 V HN 0.755 nan 8.190 nan 0.000 0.431 81 N N 5.071 123.855 118.700 0.142 0.000 2.457 81 N HA 0.510 5.251 4.740 0.001 0.000 0.250 81 N C -1.110 174.495 175.510 0.158 0.000 0.982 81 N CA -0.323 52.776 53.050 0.082 0.000 0.941 81 N CB 1.023 39.522 38.487 0.020 0.000 1.120 81 N HN 0.566 nan 8.380 nan 0.000 0.505 82 F N -0.167 119.821 119.950 0.063 0.000 2.613 82 F HA 0.659 5.186 4.527 0.001 0.000 0.314 82 F C -0.763 175.105 175.800 0.112 0.000 1.075 82 F CA -0.866 57.181 58.000 0.078 0.000 0.945 82 F CB 1.240 40.291 39.000 0.084 0.000 1.310 82 F HN 0.007 nan 8.300 nan 0.000 0.467 83 T N 3.883 118.578 114.554 0.235 0.000 2.812 83 T HA 0.473 4.824 4.350 0.001 0.000 0.282 83 T C -0.256 174.617 174.700 0.287 0.000 0.990 83 T CA -0.475 61.709 62.100 0.141 0.000 0.960 83 T CB 1.168 70.071 68.868 0.059 0.000 0.948 83 T HN 0.489 nan 8.240 nan 0.000 0.438 84 I N 4.328 125.087 120.570 0.316 0.000 2.533 84 I HA 0.105 4.275 4.170 0.001 0.000 0.284 84 I C 1.022 177.257 176.117 0.197 0.000 1.109 84 I CA 0.213 61.691 61.300 0.297 0.000 1.412 84 I CB 0.987 39.163 38.000 0.293 0.000 1.396 84 I HN 0.689 nan 8.210 nan 0.000 0.543 85 L N 5.620 126.964 121.223 0.201 0.000 2.470 85 L HA 0.351 4.692 4.340 0.001 0.000 0.219 85 L C 0.572 177.533 176.870 0.151 0.000 1.071 85 L CA 0.220 55.153 54.840 0.155 0.000 0.850 85 L CB 0.194 42.343 42.059 0.151 0.000 1.040 85 L HN 0.735 nan 8.230 nan 0.000 0.475 86 A N 0.531 123.480 122.820 0.214 0.000 2.560 86 A HA 0.480 4.801 4.320 0.001 0.000 0.300 86 A C -1.746 176.000 177.584 0.270 0.000 1.062 86 A CA -0.814 51.352 52.037 0.214 0.000 0.767 86 A CB 1.003 20.124 19.000 0.201 0.000 1.288 86 A HN 0.109 nan 8.150 nan 0.000 0.396 98 H N 0.632 119.185 119.070 -0.862 0.000 3.016 98 H HA 0.544 5.100 4.556 0.001 0.000 0.362 98 H C -1.599 173.494 175.328 -0.392 0.000 1.233 98 H CA -0.674 55.109 56.048 -0.441 0.000 1.124 98 H CB 0.634 30.260 29.762 -0.226 0.000 1.850 98 H HN 0.486 nan 8.280 nan 0.000 0.549 99 Y N 1.397 121.775 120.300 0.130 0.000 2.308 99 Y HA 0.421 4.972 4.550 0.001 0.000 0.329 99 Y C 0.557 176.533 175.900 0.126 0.000 1.111 99 Y CA -0.617 57.578 58.100 0.158 0.000 1.179 99 Y CB 0.877 39.438 38.460 0.167 0.000 1.201 99 Y HN 0.501 nan 8.280 nan 0.000 0.483 100 I N -0.476 120.250 120.570 0.260 0.000 3.074 100 I HA 0.626 4.797 4.170 0.001 0.000 0.310 100 I C -1.335 174.894 176.117 0.187 0.000 1.153 100 I CA -1.453 59.976 61.300 0.215 0.000 0.993 100 I CB 2.506 40.599 38.000 0.156 0.000 1.237 100 I HN 0.415 nan 8.210 nan 0.000 0.443 101 K N 3.242 123.756 120.400 0.190 0.000 2.240 101 K HA 0.514 4.834 4.320 0.001 0.000 0.271 101 K C -1.264 175.438 176.600 0.170 0.000 1.018 101 K CA -0.617 55.760 56.287 0.150 0.000 0.874 101 K CB 1.654 34.228 32.500 0.124 0.000 1.098 101 K HN 0.616 nan 8.250 nan 0.000 0.458 102 V N 5.921 125.908 119.914 0.123 0.000 2.421 102 V HA -0.029 4.091 4.120 0.001 0.000 0.271 102 V C 0.845 176.987 176.094 0.079 0.000 1.031 102 V CA -0.181 62.173 62.300 0.091 0.000 1.032 102 V CB 0.517 32.354 31.823 0.022 0.000 1.009 102 V HN 0.837 nan 8.190 nan 0.000 0.477 103 N N 3.535 122.286 118.700 0.085 0.000 2.251 103 N HA 0.147 4.888 4.740 0.001 0.000 0.181 103 N C 0.464 176.028 175.510 0.089 0.000 1.019 103 N CA 1.088 54.192 53.050 0.090 0.000 0.862 103 N CB 0.402 38.929 38.487 0.067 0.000 0.992 103 N HN 0.732 nan 8.380 nan 0.000 0.429 104 A N 0.004 122.797 122.820 -0.046 0.000 2.606 104 A HA 0.723 5.043 4.320 0.001 0.000 0.293 104 A C -1.619 175.723 177.584 -0.403 0.000 1.082 104 A CA -0.564 51.341 52.037 -0.219 0.000 0.685 104 A CB 1.543 20.600 19.000 0.096 0.000 1.284 104 A HN 0.097 nan 8.150 nan 0.000 0.408 105 I N 0.886 121.054 120.570 -0.670 0.000 2.611 105 I HA 0.496 4.666 4.170 0.001 0.000 0.287 105 I C -1.765 174.277 176.117 -0.126 0.000 1.184 105 I CA -0.202 60.845 61.300 -0.422 0.000 1.054 105 I CB 1.568 39.145 38.000 -0.704 0.000 1.257 105 I HN 0.883 nan 8.210 nan 0.000 0.435 106 H N 6.563 125.594 119.070 -0.066 0.000 2.708 106 H HA 0.509 5.065 4.556 0.000 0.000 0.320 106 H C -0.620 174.729 175.328 0.035 0.000 0.991 106 H CA -0.495 55.577 56.048 0.040 0.000 1.243 106 H CB 0.790 30.584 29.762 0.053 0.000 1.446 106 H HN 0.538 nan 8.280 nan 0.000 0.502 107 N N 4.062 122.628 118.700 -0.224 0.000 2.407 107 N HA 0.046 4.786 4.740 0.001 0.000 0.250 107 N C -0.304 175.119 175.510 -0.145 0.000 1.236 107 N CA 0.449 53.414 53.050 -0.142 0.000 0.879 107 N CB 0.606 39.027 38.487 -0.110 0.000 1.088 107 N HN 0.553 nan 8.380 nan 0.000 0.450 108 I N 1.838 122.370 120.570 -0.064 0.000 2.359 108 I HA 0.122 4.292 4.170 0.001 0.000 0.294 108 I C 0.178 176.259 176.117 -0.059 0.000 0.987 108 I CA -1.170 60.111 61.300 -0.032 0.000 1.225 108 I CB 1.312 39.293 38.000 -0.033 0.000 1.366 108 I HN 0.272 nan 8.210 nan 0.000 0.466 109 L N 6.905 128.112 121.223 -0.026 0.000 2.700 109 L HA 0.028 4.369 4.340 0.001 0.000 0.276 109 L C -0.241 176.568 176.870 -0.101 0.000 1.200 109 L CA 1.325 56.151 54.840 -0.023 0.000 0.951 109 L CB -0.158 41.926 42.059 0.043 0.000 1.226 109 L HN 0.582 nan 8.230 nan 0.000 0.489 110 T N 6.135 120.643 114.554 -0.076 0.000 2.809 110 T HA 0.560 4.911 4.350 0.001 0.000 0.284 110 T C -0.404 174.302 174.700 0.010 0.000 0.992 110 T CA -0.764 61.288 62.100 -0.080 0.000 0.957 110 T CB 1.045 69.868 68.868 -0.075 0.000 0.942 110 T HN 0.578 nan 8.240 nan 0.000 0.439 111 K N 1.249 121.669 120.400 0.032 0.000 2.480 111 K HA 0.724 5.044 4.320 0.001 0.000 0.258 111 K C -0.181 176.566 176.600 0.244 0.000 0.990 111 K CA -0.979 55.399 56.287 0.151 0.000 0.857 111 K CB 2.032 34.656 32.500 0.208 0.000 1.384 111 K HN 0.654 nan 8.250 nan 0.000 0.446 112 S N 0.159 115.979 115.700 0.200 0.000 2.713 112 S HA 0.468 4.938 4.470 0.001 0.000 0.283 112 S C 0.413 175.102 174.600 0.147 0.000 1.161 112 S CA -0.861 57.436 58.200 0.162 0.000 0.999 112 S CB 0.403 63.657 63.200 0.090 0.000 1.039 112 S HN 0.474 nan 8.310 nan 0.000 0.548 113 I N 1.820 122.417 120.570 0.045 0.000 2.752 113 I HA 0.159 4.329 4.170 0.001 0.000 0.289 113 I C 0.998 177.076 176.117 -0.064 0.000 1.197 113 I CA 0.066 61.319 61.300 -0.079 0.000 1.432 113 I CB 0.084 38.016 38.000 -0.114 0.000 1.359 113 I HN 0.854 nan 8.210 nan 0.000 0.571 114 A N 5.684 128.422 122.820 -0.138 0.000 2.271 114 A HA 0.654 4.975 4.320 0.001 0.000 0.288 114 A C 0.332 177.892 177.584 -0.041 0.000 1.094 114 A CA -0.582 51.415 52.037 -0.067 0.000 0.828 114 A CB 0.359 19.291 19.000 -0.113 0.000 1.091 114 A HN 0.726 nan 8.150 nan 0.000 0.493 115 K N 1.376 121.823 120.400 0.077 0.000 2.401 115 K HA 0.276 4.597 4.320 0.001 0.000 0.278 115 K C 0.121 176.793 176.600 0.120 0.000 1.018 115 K CA -0.013 56.322 56.287 0.080 0.000 0.981 115 K CB -0.246 32.314 32.500 0.101 0.000 0.933 115 K HN 0.902 nan 8.250 nan 0.000 0.477 116 N N 1.637 120.371 118.700 0.057 0.000 2.454 116 N HA -0.031 4.709 4.740 0.001 0.000 0.254 116 N C -0.139 175.446 175.510 0.124 0.000 1.228 116 N CA 0.268 53.365 53.050 0.077 0.000 0.900 116 N CB 0.830 39.328 38.487 0.019 0.000 1.089 116 N HN 0.636 nan 8.380 nan 0.000 0.449 117 E N 1.737 122.034 120.200 0.162 0.000 2.660 117 E HA 0.199 4.549 4.350 0.001 0.000 0.216 117 E C 0.993 177.619 176.600 0.043 0.000 0.986 117 E CA 0.111 56.562 56.400 0.086 0.000 1.037 117 E CB 0.023 29.747 29.700 0.040 0.000 1.041 117 E HN 0.836 nan 8.360 nan 0.000 0.480 118 G N 2.124 110.951 108.800 0.045 0.000 2.531 118 G HA2 -0.448 3.513 3.960 0.001 0.000 0.274 118 G HA3 -0.448 3.513 3.960 0.001 0.000 0.274 118 G C 1.165 176.068 174.900 0.005 0.000 1.159 118 G CA 0.765 45.876 45.100 0.017 0.000 0.969 118 G HN 0.389 nan 8.290 nan 0.000 0.554 119 A N -0.271 122.543 122.820 -0.009 0.000 2.024 119 A HA 0.318 4.638 4.320 0.001 0.000 0.220 119 A C 2.706 180.270 177.584 -0.035 0.000 1.164 119 A CA 3.159 55.181 52.037 -0.024 0.000 0.643 119 A CB -0.722 18.263 19.000 -0.025 0.000 0.806 119 A HN 2.293 nan 8.150 nan 0.000 0.451 120 A N -0.650 122.151 122.820 -0.032 0.000 2.278 120 A HA 0.100 4.421 4.320 0.001 0.000 0.212 120 A C 1.533 179.078 177.584 -0.064 0.000 1.213 120 A CA 0.540 52.545 52.037 -0.054 0.000 0.840 120 A CB -0.439 18.525 19.000 -0.059 0.000 0.866 120 A HN 0.473 nan 8.150 nan 0.000 0.489 121 N N 1.367 120.063 118.700 -0.008 0.000 2.069 121 N HA -0.158 4.582 4.740 0.001 0.000 0.191 121 N C 0.978 176.492 175.510 0.005 0.000 1.031 121 N CA 1.732 54.832 53.050 0.084 0.000 0.852 121 N CB -0.265 38.295 38.487 0.123 0.000 1.018 121 N HN 0.425 nan 8.380 nan 0.000 0.423 122 D N -0.246 120.104 120.400 -0.085 0.000 2.104 122 D HA -0.103 4.538 4.640 0.001 0.000 0.194 122 D C 1.949 178.161 176.300 -0.146 0.000 0.994 122 D CA 0.900 54.804 54.000 -0.160 0.000 0.830 122 D CB -0.475 40.207 40.800 -0.196 0.000 0.959 122 D HN 0.139 nan 8.370 nan 0.000 0.452 123 S N -0.579 115.048 115.700 -0.122 0.000 2.368 123 S HA -0.055 4.415 4.470 0.001 0.000 0.224 123 S C 2.065 176.598 174.600 -0.113 0.000 1.029 123 S CA 0.579 58.712 58.200 -0.111 0.000 0.988 123 S CB -0.116 63.031 63.200 -0.088 0.000 0.838 123 S HN 0.149 nan 8.310 nan 0.000 0.462 124 I N -0.586 119.885 120.570 -0.166 0.000 2.339 124 I HA -0.007 4.164 4.170 0.001 0.000 0.245 124 I C 1.588 177.594 176.117 -0.185 0.000 1.096 124 I CA 0.932 62.094 61.300 -0.231 0.000 1.408 124 I CB -0.159 37.561 38.000 -0.466 0.000 1.092 124 I HN 0.298 nan 8.210 nan 0.000 0.423 125 Y N 0.888 121.178 120.300 -0.017 0.000 2.510 125 Y HA 0.385 4.935 4.550 0.001 0.000 0.273 125 Y C 1.266 177.045 175.900 -0.202 0.000 1.119 125 Y CA 0.224 58.263 58.100 -0.102 0.000 1.286 125 Y CB -0.332 38.031 38.460 -0.162 0.000 1.061 125 Y HN 0.167 nan 8.280 nan 0.000 0.542 126 G N -0.110 108.621 108.800 -0.116 0.000 2.662 126 G HA2 -0.055 3.905 3.960 0.001 0.000 0.686 126 G HA3 -0.055 3.905 3.960 0.001 0.000 0.686 126 G C 0.175 174.916 174.900 -0.264 0.000 1.271 126 G CA -0.243 44.704 45.100 -0.256 0.000 0.816 126 G HN 0.361 nan 8.290 nan 0.000 0.608 127 T N -2.312 112.070 114.554 -0.286 0.000 3.337 127 T HA 0.360 4.711 4.350 0.001 0.000 0.299 127 T C -0.250 174.350 174.700 -0.167 0.000 0.998 127 T CA 0.236 62.155 62.100 -0.303 0.000 0.948 127 T CB 0.496 69.146 68.868 -0.363 0.000 1.170 127 T HN 0.514 nan 8.240 nan 0.000 0.508 128 D N 5.129 125.432 120.400 -0.162 0.000 2.343 128 D HA 0.238 4.878 4.640 0.001 0.000 0.255 128 D C -2.154 174.249 176.300 0.170 0.000 1.187 128 D CA -1.240 52.712 54.000 -0.080 0.000 0.875 128 D CB 1.631 42.243 40.800 -0.313 0.000 1.136 128 D HN 0.273 nan 8.370 nan 0.000 0.469 129 P HA -0.005 nan 4.420 nan 0.000 0.269 129 P C -0.158 177.257 177.300 0.193 0.000 1.215 129 P CA -0.283 62.935 63.100 0.196 0.000 0.780 129 P CB 0.990 32.775 31.700 0.141 0.000 0.898 130 V N -1.813 118.225 119.914 0.206 0.000 3.158 130 V HA 0.755 4.875 4.120 0.001 0.000 0.311 130 V C -0.537 175.702 176.094 0.241 0.000 1.181 130 V CA -1.020 61.393 62.300 0.188 0.000 1.054 130 V CB 1.720 33.653 31.823 0.184 0.000 1.085 130 V HN 0.563 nan 8.190 nan 0.000 0.446 131 S N 0.944 116.791 115.700 0.245 0.000 2.498 131 S HA 0.786 5.256 4.470 0.001 0.000 0.317 131 S C -0.850 173.881 174.600 0.218 0.000 1.090 131 S CA -0.589 57.737 58.200 0.210 0.000 1.089 131 S CB 0.081 63.419 63.200 0.229 0.000 0.997 131 S HN 0.661 nan 8.310 nan 0.000 0.470 132 I N 5.302 125.938 120.570 0.110 0.000 2.439 132 I HA 0.357 4.528 4.170 0.001 0.000 0.285 132 I C -1.118 175.110 176.117 0.184 0.000 1.021 132 I CA -0.752 60.617 61.300 0.113 0.000 1.091 132 I CB 1.331 39.203 38.000 -0.213 0.000 1.242 132 I HN 0.536 nan 8.210 nan 0.000 0.439 133 Y N 3.658 124.076 120.300 0.197 0.000 2.307 133 Y HA 0.195 4.746 4.550 0.001 0.000 0.324 133 Y C 0.755 176.661 175.900 0.010 0.000 1.238 133 Y CA -0.325 57.871 58.100 0.161 0.000 1.280 133 Y CB 0.524 39.054 38.460 0.117 0.000 1.248 133 Y HN 0.479 nan 8.280 nan 0.000 0.508 134 N N 3.313 122.044 118.700 0.052 0.000 2.294 134 N HA -0.044 4.696 4.740 0.001 0.000 0.263 134 N C -0.189 175.281 175.510 -0.067 0.000 1.281 134 N CA 0.909 53.832 53.050 -0.212 0.000 0.846 134 N CB -0.076 38.348 38.487 -0.104 0.000 1.061 134 N HN 0.577 nan 8.380 nan 0.000 0.478 135 N N -0.778 117.853 118.700 -0.116 0.000 2.968 135 N HA -0.154 4.586 4.740 0.001 0.000 0.199 135 N C -0.975 174.542 175.510 0.012 0.000 0.935 135 N CA 0.532 53.546 53.050 -0.061 0.000 1.036 135 N CB -1.052 37.383 38.487 -0.088 0.000 1.008 135 N HN 0.496 nan 8.380 nan 0.000 0.568 139 I N 3.381 124.039 120.570 0.147 0.000 2.371 139 I HA 0.694 4.864 4.170 0.001 0.000 0.290 139 I C 0.652 176.882 176.117 0.188 0.000 1.028 139 I CA -0.317 61.041 61.300 0.097 0.000 1.345 139 I CB 0.979 39.086 38.000 0.179 0.000 1.407 139 I HN 0.748 nan 8.210 nan 0.000 0.501 140 G N 3.159 112.034 108.800 0.125 0.000 2.739 140 G HA2 0.351 4.312 3.960 0.001 0.000 0.292 140 G HA3 0.351 4.312 3.960 0.001 0.000 0.292 140 G C -0.508 174.531 174.900 0.231 0.000 1.444 140 G CA -0.415 44.818 45.100 0.223 0.000 1.144 140 G HN 0.683 nan 8.290 nan 0.000 0.550 141 D N 0.891 121.415 120.400 0.208 0.000 2.708 141 D HA -0.018 4.623 4.640 0.001 0.000 0.236 141 D C 1.656 178.095 176.300 0.230 0.000 1.146 141 D CA 2.792 56.925 54.000 0.222 0.000 0.662 141 D CB -0.983 39.966 40.800 0.248 0.000 1.059 141 D HN 2.104 nan 8.370 nan 0.000 0.428 142 G N -1.609 107.274 108.800 0.139 0.000 2.162 142 G HA2 -0.337 3.623 3.960 0.001 0.000 0.260 142 G HA3 -0.337 3.623 3.960 0.001 0.000 0.260 142 G C 0.076 174.876 174.900 -0.167 0.000 0.976 142 G CA 0.539 45.652 45.100 0.022 0.000 0.655 142 G HN 0.535 nan 8.290 nan 0.000 0.533 143 Y N -1.400 118.924 120.300 0.041 0.000 2.487 143 Y HA 0.677 5.228 4.550 0.001 0.000 0.337 143 Y C 0.362 176.217 175.900 -0.075 0.000 1.076 143 Y CA -1.303 56.787 58.100 -0.017 0.000 1.115 143 Y CB 1.644 40.063 38.460 -0.068 0.000 1.235 143 Y HN 0.157 nan 8.280 nan 0.000 0.468 144 L N 4.297 125.577 121.223 0.094 0.000 2.265 144 L HA 0.395 4.736 4.340 0.001 0.000 0.288 144 L C -0.838 175.950 176.870 -0.136 0.000 1.058 144 L CA -0.153 54.676 54.840 -0.020 0.000 0.809 144 L CB -0.004 42.084 42.059 0.048 0.000 1.179 144 L HN 0.567 nan 8.230 nan 0.000 0.429 145 N N 6.849 125.251 118.700 -0.496 0.000 2.400 145 N HA 0.533 5.274 4.740 0.001 0.000 0.288 145 N C -1.078 174.043 175.510 -0.650 0.000 1.024 145 N CA -0.307 52.255 53.050 -0.813 0.000 0.894 145 N CB 2.167 39.568 38.487 -1.810 0.000 1.173 145 N HN 0.517 nan 8.380 nan 0.000 0.487 146 I N 1.835 122.202 120.570 -0.339 0.000 2.533 146 I HA 0.245 4.416 4.170 0.001 0.000 0.290 146 I C -1.299 174.914 176.117 0.159 0.000 1.056 146 I CA -0.895 60.346 61.300 -0.098 0.000 1.057 146 I CB 2.111 39.962 38.000 -0.249 0.000 1.240 146 I HN 0.434 nan 8.210 nan 0.000 0.423 147 Y N 7.988 128.394 120.300 0.176 0.000 2.328 147 Y HA 0.646 5.197 4.550 0.001 0.000 0.336 147 Y C -1.176 174.849 175.900 0.208 0.000 0.960 147 Y CA -0.894 57.313 58.100 0.178 0.000 1.134 147 Y CB 1.044 39.619 38.460 0.192 0.000 1.166 147 Y HN 0.435 nan 8.280 nan 0.000 0.464 148 F N 2.408 122.203 119.950 -0.258 0.000 2.629 148 F HA 0.810 5.337 4.527 0.000 0.000 0.316 148 F C -1.472 174.245 175.800 -0.138 0.000 1.081 148 F CA -1.221 56.720 58.000 -0.098 0.000 0.954 148 F CB 1.598 40.596 39.000 -0.004 0.000 1.337 148 F HN 0.378 nan 8.300 nan 0.000 0.474 149 E N 0.352 120.617 120.200 0.109 0.000 2.336 149 E HA 0.662 5.012 4.350 0.001 0.000 0.267 149 E C -1.133 175.599 176.600 0.220 0.000 0.906 149 E CA -1.054 55.394 56.400 0.079 0.000 0.781 149 E CB 2.544 32.330 29.700 0.144 0.000 1.261 149 E HN 0.846 nan 8.360 nan 0.000 0.436 150 T N 0.179 114.836 114.554 0.173 0.000 2.653 150 T HA 0.438 4.789 4.350 0.001 0.000 0.306 150 T C -1.849 172.825 174.700 -0.042 0.000 1.426 150 T CA -0.605 61.502 62.100 0.012 0.000 1.008 150 T CB 0.589 69.337 68.868 -0.200 0.000 1.692 150 T HN 0.287 nan 8.240 nan 0.000 0.483 151 L N 1.636 122.784 121.223 -0.124 0.000 2.309 151 L HA 0.690 5.031 4.340 0.001 0.000 0.282 151 L C -1.150 175.625 176.870 -0.158 0.000 1.036 151 L CA -0.633 54.199 54.840 -0.014 0.000 0.806 151 L CB 1.273 43.367 42.059 0.059 0.000 1.220 151 L HN 0.616 nan 8.230 nan 0.000 0.429 152 W N 0.751 122.149 121.300 0.163 0.000 2.882 152 W HA 0.664 5.324 4.660 0.000 0.000 0.345 152 W C 0.651 177.209 176.519 0.065 0.000 1.125 152 W CA -0.661 56.764 57.345 0.134 0.000 1.167 152 W CB 1.689 31.162 29.460 0.023 0.000 1.431 152 W HN 0.468 nan 8.180 nan 0.000 0.543 153 G N -0.645 108.309 108.800 0.256 0.000 2.989 153 G HA2 0.401 4.362 3.960 0.001 0.000 0.221 153 G HA3 0.401 4.362 3.960 0.001 0.000 0.221 153 G C 0.883 175.871 174.900 0.146 0.000 1.050 153 G CA 0.241 45.308 45.100 -0.054 0.000 0.913 153 G HN 1.455 nan 8.290 nan 0.000 0.587 154 G N 0.678 109.608 108.800 0.217 0.000 2.176 154 G HA2 -0.300 3.660 3.960 0.001 0.000 0.253 154 G HA3 -0.300 3.660 3.960 0.001 0.000 0.253 154 G C 1.030 176.024 174.900 0.156 0.000 0.979 154 G CA 1.175 46.385 45.100 0.183 0.000 0.641 154 G HN 0.677 nan 8.290 nan 0.000 0.530 155 K N -0.347 120.142 120.400 0.148 0.000 2.287 155 K HA 0.237 4.558 4.320 0.001 0.000 0.199 155 K C 0.164 176.836 176.600 0.121 0.000 1.061 155 K CA 1.439 57.794 56.287 0.114 0.000 0.976 155 K CB 0.556 33.101 32.500 0.075 0.000 0.898 155 K HN 0.326 nan 8.250 nan 0.000 0.492 156 T N 0.867 115.529 114.554 0.180 0.000 2.971 156 T HA 0.464 4.815 4.350 0.001 0.000 0.304 156 T C -1.203 173.711 174.700 0.358 0.000 1.038 156 T CA -0.746 61.470 62.100 0.193 0.000 1.007 156 T CB 1.694 70.650 68.868 0.146 0.000 1.055 156 T HN 0.259 nan 8.240 nan 0.000 0.451 157 A N 2.807 125.805 122.820 0.296 0.000 2.546 157 A HA 0.282 4.602 4.320 0.001 0.000 0.243 157 A C 0.049 177.982 177.584 0.581 0.000 1.063 157 A CA 0.119 52.386 52.037 0.382 0.000 0.757 157 A CB -0.329 18.807 19.000 0.226 0.000 0.991 157 A HN 0.933 nan 8.150 nan 0.000 0.503 158 H N 0.764 120.085 119.070 0.419 0.000 2.525 158 H HA 0.335 4.892 4.556 0.000 0.000 0.339 158 H C -1.102 174.507 175.328 0.468 0.000 1.109 158 H CA -0.397 55.875 56.048 0.373 0.000 1.352 158 H CB 1.203 31.164 29.762 0.332 0.000 1.461 158 H HN 0.609 nan 8.280 nan 0.000 0.533 159 F N 4.109 124.233 119.950 0.290 0.000 2.415 159 F HA 0.263 4.791 4.527 0.002 0.000 0.348 159 F C -0.875 175.029 175.800 0.174 0.000 1.119 159 F CA -1.375 56.775 58.000 0.251 0.000 1.069 159 F CB 0.399 39.541 39.000 0.238 0.000 1.124 159 F HN 0.341 nan 8.300 nan 0.000 0.472 160 I N 6.625 127.299 120.570 0.173 0.000 2.418 160 I HA 0.392 4.563 4.170 0.001 0.000 0.287 160 I C -0.617 175.503 176.117 0.006 0.000 1.008 160 I CA -0.655 60.691 61.300 0.077 0.000 1.104 160 I CB 1.346 39.526 38.000 0.299 0.000 1.264 160 I HN 0.512 nan 8.210 nan 0.000 0.438 161 N N 4.740 123.350 118.700 -0.150 0.000 2.610 161 N HA 0.557 5.298 4.740 0.001 0.000 0.264 161 N C -1.668 173.520 175.510 -0.536 0.000 1.348 161 N CA -0.557 52.350 53.050 -0.238 0.000 0.819 161 N CB 3.281 41.414 38.487 -0.590 0.000 1.521 161 N HN 0.320 nan 8.380 nan 0.000 0.497 162 L N 1.887 122.586 121.223 -0.874 0.000 2.376 162 L HA 0.655 4.996 4.340 0.001 0.000 0.275 162 L C -0.796 175.730 176.870 -0.573 0.000 0.987 162 L CA -0.592 53.718 54.840 -0.883 0.000 0.828 162 L CB 1.008 42.178 42.059 -1.482 0.000 1.249 162 L HN 0.559 nan 8.230 nan 0.000 0.409 163 I N 0.743 121.051 120.570 -0.436 0.000 2.892 163 I HA 0.591 4.761 4.170 0.001 0.000 0.306 163 I C -1.135 174.854 176.117 -0.212 0.000 1.078 163 I CA -0.835 60.258 61.300 -0.345 0.000 1.032 163 I CB 2.330 40.075 38.000 -0.424 0.000 1.229 163 I HN 0.585 nan 8.210 nan 0.000 0.435 164 Q N 4.126 123.830 119.800 -0.160 0.000 2.400 164 Q HA 0.357 4.698 4.340 0.001 0.000 0.255 164 Q C -1.872 174.083 176.000 -0.074 0.000 1.008 164 Q CA -1.787 53.948 55.803 -0.113 0.000 0.841 164 Q CB 1.806 30.475 28.738 -0.116 0.000 1.220 164 Q HN 0.512 nan 8.270 nan 0.000 0.474 165 P HA -0.137 nan 4.420 nan 0.000 0.220 165 P C -0.064 177.223 177.300 -0.022 0.000 1.148 165 P CA 1.312 64.401 63.100 -0.018 0.000 0.803 165 P CB 0.455 32.161 31.700 0.009 0.000 0.782 166 D N -1.284 119.094 120.400 -0.035 0.000 2.527 166 D HA 0.351 4.991 4.640 0.001 0.000 0.242 166 D C 0.693 176.958 176.300 -0.058 0.000 1.285 166 D CA -0.486 53.492 54.000 -0.036 0.000 0.886 166 D CB 0.550 41.336 40.800 -0.024 0.000 1.402 166 D HN -0.154 nan 8.370 nan 0.000 0.528 167 A N 2.057 124.835 122.820 -0.069 0.000 2.066 167 A HA 0.064 4.385 4.320 0.001 0.000 0.218 167 A C 1.910 179.436 177.584 -0.098 0.000 1.157 167 A CA 1.907 53.883 52.037 -0.101 0.000 0.670 167 A CB -0.290 18.652 19.000 -0.096 0.000 0.804 167 A HN 0.509 nan 8.150 nan 0.000 0.453 168 E N 0.537 120.698 120.200 -0.065 0.000 2.046 168 E HA -0.171 4.179 4.350 0.001 0.000 0.190 168 E C 1.682 178.253 176.600 -0.049 0.000 0.982 168 E CA 1.446 57.814 56.400 -0.053 0.000 0.800 168 E CB -0.717 28.963 29.700 -0.033 0.000 0.756 168 E HN 0.679 nan 8.360 nan 0.000 0.449 169 N N -0.217 118.459 118.700 -0.040 0.000 2.325 169 N HA 0.028 4.769 4.740 0.001 0.000 0.182 169 N C -0.237 175.259 175.510 -0.024 0.000 1.088 169 N CA 0.774 53.809 53.050 -0.025 0.000 0.879 169 N CB 0.941 39.420 38.487 -0.014 0.000 0.983 169 N HN 0.334 nan 8.380 nan 0.000 0.471 170 D N -0.343 120.029 120.400 -0.047 0.000 3.220 170 D HA 0.143 4.783 4.640 0.001 0.000 0.309 170 D C -2.007 174.234 176.300 -0.099 0.000 1.276 170 D CA -1.205 52.774 54.000 -0.036 0.000 0.736 170 D CB 0.827 41.618 40.800 -0.016 0.000 1.304 170 D HN -0.048 nan 8.370 nan 0.000 0.582 171 P HA -0.103 nan 4.420 nan 0.000 0.220 171 P C 0.705 177.730 177.300 -0.458 0.000 1.148 171 P CA 0.765 63.625 63.100 -0.399 0.000 0.803 171 P CB 0.047 31.384 31.700 -0.606 0.000 0.782 172 Y N -0.520 119.764 120.300 -0.027 0.000 2.532 172 Y HA 0.232 4.783 4.550 0.001 0.000 0.283 172 Y C 0.632 176.504 175.900 -0.046 0.000 1.181 172 Y CA -0.004 58.073 58.100 -0.039 0.000 1.256 172 Y CB -0.614 37.848 38.460 0.003 0.000 1.112 172 Y HN -0.196 nan 8.280 nan 0.000 0.521 173 T N 2.434 117.009 114.554 0.034 0.000 2.770 173 T HA 0.631 4.981 4.350 0.001 0.000 0.283 173 T C -0.360 174.315 174.700 -0.042 0.000 0.988 173 T CA -0.416 61.687 62.100 0.006 0.000 0.957 173 T CB 0.752 69.621 68.868 0.002 0.000 0.930 173 T HN -0.021 nan 8.240 nan 0.000 0.443 174 L N 2.552 123.743 121.223 -0.053 0.000 2.323 174 L HA 0.655 4.995 4.340 0.001 0.000 0.265 174 L C 0.018 176.839 176.870 -0.083 0.000 1.012 174 L CA -1.099 53.687 54.840 -0.090 0.000 0.820 174 L CB 2.102 44.088 42.059 -0.122 0.000 1.334 174 L HN 0.492 nan 8.230 nan 0.000 0.427 175 E N 1.006 121.151 120.200 -0.092 0.000 2.199 175 E HA 0.315 4.666 4.350 0.001 0.000 0.265 175 E C -1.605 174.968 176.600 -0.045 0.000 0.882 175 E CA -0.630 55.739 56.400 -0.052 0.000 0.759 175 E CB 2.740 32.495 29.700 0.091 0.000 1.148 175 E HN 0.275 nan 8.360 nan 0.000 0.412 176 F N 4.058 123.920 119.950 -0.145 0.000 2.424 176 F HA 0.326 4.854 4.527 0.001 0.000 0.356 176 F C -0.375 175.435 175.800 0.017 0.000 1.110 176 F CA -0.507 57.409 58.000 -0.139 0.000 1.161 176 F CB 0.408 39.351 39.000 -0.097 0.000 1.115 176 F HN 0.234 nan 8.300 nan 0.000 0.507 177 R N 5.188 125.312 120.500 -0.627 0.000 2.637 177 R HA 0.296 4.636 4.340 0.001 0.000 0.291 177 R C -1.323 174.623 176.300 -0.591 0.000 0.963 177 R CA -0.744 55.113 56.100 -0.405 0.000 0.901 177 R CB 1.764 31.912 30.300 -0.253 0.000 1.160 177 R HN 0.794 nan 8.270 nan 0.000 0.457 178 H N 2.335 121.131 119.070 -0.456 0.000 2.840 178 H HA 0.293 4.850 4.556 0.001 0.000 0.340 178 H C -1.352 173.813 175.328 -0.273 0.000 1.004 178 H CA -0.499 55.321 56.048 -0.380 0.000 1.288 178 H CB 1.642 31.173 29.762 -0.384 0.000 1.607 178 H HN 0.370 nan 8.280 nan 0.000 0.522 179 N N 3.270 121.622 118.700 -0.580 0.000 2.443 179 N HA 0.262 5.002 4.740 0.001 0.000 0.269 179 N C 0.143 175.028 175.510 -1.043 0.000 0.985 179 N CA 0.034 52.599 53.050 -0.808 0.000 0.921 179 N CB 1.763 39.786 38.487 -0.774 0.000 1.195 179 N HN 0.750 nan 8.380 nan 0.000 0.492 180 A N 3.688 125.827 122.820 -1.135 0.000 2.218 180 A HA 0.157 4.478 4.320 0.001 0.000 0.209 180 A C 0.208 177.476 177.584 -0.527 0.000 1.168 180 A CA 0.273 51.627 52.037 -1.138 0.000 0.804 180 A CB -0.413 18.020 19.000 -0.945 0.000 0.834 180 A HN 0.796 nan 8.150 nan 0.000 0.482 181 Y N 0.218 120.323 120.300 -0.325 0.000 2.850 181 Y HA -0.381 4.169 4.550 0.001 0.000 0.469 181 Y C 1.272 177.072 175.900 -0.166 0.000 1.165 181 Y CA 1.644 59.628 58.100 -0.192 0.000 2.638 181 Y CB -1.229 37.150 38.460 -0.134 0.000 1.196 181 Y HN 0.529 nan 8.280 nan 0.000 0.625 182 D N 0.425 120.876 120.400 0.085 0.000 2.388 182 D HA 0.148 4.788 4.640 0.001 0.000 0.221 182 D C -0.458 175.833 176.300 -0.014 0.000 1.133 182 D CA 0.384 54.389 54.000 0.008 0.000 0.831 182 D CB -0.648 40.160 40.800 0.014 0.000 0.962 182 D HN 0.378 nan 8.370 nan 0.000 0.502 183 D N 2.235 122.627 120.400 -0.014 0.000 2.434 183 D HA 0.091 4.731 4.640 0.001 0.000 0.252 183 D C -2.074 174.170 176.300 -0.093 0.000 1.185 183 D CA -1.188 52.814 54.000 0.004 0.000 0.886 183 D CB 0.807 41.697 40.800 0.151 0.000 1.148 183 D HN 0.046 nan 8.370 nan 0.000 0.483 184 P HA 0.029 nan 4.420 nan 0.000 0.269 184 P C -0.801 176.292 177.300 -0.346 0.000 1.217 184 P CA 0.112 62.970 63.100 -0.403 0.000 0.783 184 P CB 0.325 31.441 31.700 -0.974 0.000 0.898 185 Q N 1.161 120.848 119.800 -0.188 0.000 2.901 185 Q HA 0.171 4.511 4.340 0.001 0.000 0.265 185 Q C -0.250 175.836 176.000 0.143 0.000 1.263 185 Q CA -0.237 55.563 55.803 -0.005 0.000 1.088 185 Q CB 0.126 28.883 28.738 0.032 0.000 1.339 185 Q HN 0.484 nan 8.270 nan 0.000 0.546 186 Y N 0.284 120.669 120.300 0.142 0.000 2.301 186 Y HA 0.017 4.567 4.550 0.000 0.000 0.295 186 Y C 1.459 177.437 175.900 0.129 0.000 1.119 186 Y CA 0.375 58.548 58.100 0.122 0.000 1.162 186 Y CB 0.449 38.980 38.460 0.119 0.000 1.046 186 Y HN 0.278 nan 8.280 nan 0.000 0.538 187 T N -1.898 112.857 114.554 0.336 0.000 2.864 187 T HA 0.565 4.916 4.350 0.001 0.000 0.299 187 T C -0.511 174.368 174.700 0.300 0.000 1.166 187 T CA -0.877 61.380 62.100 0.261 0.000 1.007 187 T CB 1.716 70.710 68.868 0.210 0.000 1.219 187 T HN -0.062 nan 8.240 nan 0.000 0.506 188 I N 1.372 122.087 120.570 0.242 0.000 2.496 188 I HA 0.543 4.713 4.170 0.001 0.000 0.285 188 I C 0.910 177.199 176.117 0.287 0.000 1.080 188 I CA -0.131 61.327 61.300 0.264 0.000 1.404 188 I CB 0.551 38.661 38.000 0.183 0.000 1.403 188 I HN 0.973 nan 8.210 nan 0.000 0.539 189 G N 3.932 112.996 108.800 0.439 0.000 2.659 189 G HA2 0.704 4.664 3.960 0.001 0.000 0.296 189 G HA3 0.704 4.664 3.960 0.001 0.000 0.296 189 G C -1.389 173.617 174.900 0.177 0.000 1.369 189 G CA -0.573 44.618 45.100 0.153 0.000 0.937 189 G HN 0.781 nan 8.290 nan 0.000 0.485 190 A N -0.478 122.253 122.820 -0.148 0.000 2.306 190 A HA 0.981 5.302 4.320 0.001 0.000 0.330 190 A C 0.399 177.655 177.584 -0.547 0.000 1.146 190 A CA -0.021 51.771 52.037 -0.408 0.000 0.827 190 A CB 1.548 20.270 19.000 -0.462 0.000 1.178 190 A HN 1.808 nan 8.150 nan 0.000 0.490 191 G N 0.313 108.565 108.800 -0.914 0.000 2.659 191 G HA2 0.613 4.574 3.960 0.001 0.000 0.296 191 G HA3 0.613 4.574 3.960 0.001 0.000 0.296 191 G C -1.078 173.489 174.900 -0.556 0.000 1.369 191 G CA -0.770 43.901 45.100 -0.715 0.000 0.937 191 G HN 0.742 nan 8.290 nan 0.000 0.485 192 R N -0.531 119.913 120.500 -0.093 0.000 2.670 192 R HA 0.780 5.120 4.340 0.001 0.000 0.289 192 R C -1.331 175.048 176.300 0.133 0.000 0.965 192 R CA -0.834 55.317 56.100 0.085 0.000 0.899 192 R CB 2.682 33.061 30.300 0.131 0.000 1.173 192 R HN 0.440 nan 8.270 nan 0.000 0.456 193 V N 0.624 120.576 119.914 0.064 0.000 3.147 193 V HA 0.850 4.971 4.120 0.001 0.000 0.306 193 V C -1.659 174.248 176.094 -0.312 0.000 1.209 193 V CA -0.524 61.698 62.300 -0.131 0.000 1.023 193 V CB 2.292 34.034 31.823 -0.135 0.000 1.059 193 V HN 0.919 nan 8.190 nan 0.000 0.435 194 A N 4.264 126.821 122.820 -0.438 0.000 2.398 194 A HA 0.904 5.224 4.320 0.001 0.000 0.301 194 A C -1.630 175.739 177.584 -0.358 0.000 1.041 194 A CA -0.338 51.486 52.037 -0.354 0.000 0.711 194 A CB 1.216 20.018 19.000 -0.329 0.000 1.240 194 A HN 0.701 nan 8.150 nan 0.000 0.420 195 F N 2.067 122.089 119.950 0.120 0.000 2.444 195 F HA 0.371 4.898 4.527 0.001 0.000 0.342 195 F C 0.610 176.485 175.800 0.125 0.000 1.121 195 F CA -0.853 57.216 58.000 0.115 0.000 0.997 195 F CB 1.660 40.672 39.000 0.021 0.000 1.130 195 F HN 0.603 nan 8.300 nan 0.000 0.454 196 N N 3.886 122.727 118.700 0.235 0.000 2.452 196 N HA 0.107 4.848 4.740 0.001 0.000 0.266 196 N C 0.291 175.741 175.510 -0.100 0.000 1.175 196 N CA 0.231 53.194 53.050 -0.145 0.000 0.945 196 N CB 0.770 39.208 38.487 -0.081 0.000 1.063 196 N HN 0.737 nan 8.380 nan 0.000 0.472 197 L N 2.370 123.487 121.223 -0.178 0.000 2.611 197 L HA 0.032 4.373 4.340 0.001 0.000 0.229 197 L C 1.906 178.742 176.870 -0.057 0.000 1.137 197 L CA -0.013 54.749 54.840 -0.129 0.000 0.901 197 L CB -0.196 41.732 42.059 -0.219 0.000 1.098 197 L HN 0.545 nan 8.230 nan 0.000 0.456 198 S N -1.176 114.486 115.700 -0.064 0.000 2.507 198 S HA -0.128 4.343 4.470 0.001 0.000 0.235 198 S C 1.953 176.561 174.600 0.012 0.000 0.988 198 S CA 0.877 59.073 58.200 -0.007 0.000 0.944 198 S CB -0.263 62.912 63.200 -0.042 0.000 0.762 198 S HN 0.517 nan 8.310 nan 0.000 0.526 199 S N 0.700 116.394 115.700 -0.011 0.000 2.593 199 S HA 0.316 4.786 4.470 0.001 0.000 0.217 199 S C 0.535 175.122 174.600 -0.022 0.000 0.966 199 S CA -0.586 57.605 58.200 -0.014 0.000 0.914 199 S CB -0.655 62.529 63.200 -0.026 0.000 0.776 199 S HN 0.500 nan 8.310 nan 0.000 0.523 200 L N 2.202 123.420 121.223 -0.008 0.000 2.452 200 L HA 0.366 4.707 4.340 0.001 0.000 0.267 200 L C -2.175 174.733 176.870 0.064 0.000 1.188 200 L CA -2.196 52.638 54.840 -0.009 0.000 0.821 200 L CB -0.111 41.968 42.059 0.033 0.000 1.102 200 L HN 0.062 nan 8.230 nan 0.000 0.470 201 P HA -0.028 nan 4.420 nan 0.000 0.269 201 P C -0.711 176.712 177.300 0.205 0.000 1.209 201 P CA -0.288 62.847 63.100 0.058 0.000 0.776 201 P CB 0.344 32.027 31.700 -0.028 0.000 0.876 202 D N 1.228 121.711 120.400 0.138 0.000 2.493 202 D HA -0.034 4.606 4.640 0.001 0.000 0.240 202 D C 0.929 177.319 176.300 0.150 0.000 1.142 202 D CA 0.587 54.662 54.000 0.126 0.000 0.872 202 D CB 0.646 41.486 40.800 0.067 0.000 1.173 202 D HN 0.371 nan 8.370 nan 0.000 0.467 203 T N 0.757 115.377 114.554 0.109 0.000 3.169 203 T HA 0.022 4.373 4.350 0.001 0.000 0.250 203 T C 0.885 175.589 174.700 0.006 0.000 1.111 203 T CA -0.240 61.891 62.100 0.053 0.000 1.010 203 T CB 0.291 69.113 68.868 -0.077 0.000 0.984 203 T HN 0.476 nan 8.240 nan 0.000 0.537 204 K N 0.755 121.163 120.400 0.013 0.000 3.404 204 K HA -0.144 4.176 4.320 0.001 0.000 0.197 204 K C 0.968 177.549 176.600 -0.032 0.000 1.428 204 K CA 1.624 57.909 56.287 -0.003 0.000 0.493 204 K CB -2.052 30.448 32.500 -0.001 0.000 0.716 204 K HN 0.514 nan 8.250 nan 0.000 0.696 205 G N 1.825 110.602 108.800 -0.039 0.000 3.899 205 G HA2 0.330 4.290 3.960 0.001 0.000 0.293 205 G HA3 0.330 4.290 3.960 0.001 0.000 0.293 205 G C -0.164 174.695 174.900 -0.068 0.000 1.054 205 G CA -0.130 44.934 45.100 -0.059 0.000 0.846 205 G HN 0.229 nan 8.290 nan 0.000 0.525 206 E N 0.344 120.502 120.200 -0.070 0.000 2.283 206 E HA 0.398 4.749 4.350 0.001 0.000 0.267 206 E C -0.353 176.178 176.600 -0.115 0.000 1.045 206 E CA -0.238 56.118 56.400 -0.074 0.000 0.884 206 E CB 1.219 30.887 29.700 -0.054 0.000 1.106 206 E HN 0.049 nan 8.360 nan 0.000 0.408 207 T N 1.239 115.730 114.554 -0.104 0.000 2.837 207 T HA 0.390 4.740 4.350 0.001 0.000 0.285 207 T C -0.138 174.490 174.700 -0.121 0.000 0.984 207 T CA -0.701 61.325 62.100 -0.122 0.000 1.049 207 T CB 0.892 69.708 68.868 -0.086 0.000 0.947 207 T HN 0.326 nan 8.240 nan 0.000 0.472 208 V N -0.405 119.413 119.914 -0.160 0.000 3.126 208 V HA 0.717 4.837 4.120 0.001 0.000 0.314 208 V C -1.049 174.972 176.094 -0.123 0.000 1.138 208 V CA -1.256 60.925 62.300 -0.198 0.000 1.034 208 V CB 2.088 33.618 31.823 -0.489 0.000 1.075 208 V HN 0.579 nan 8.190 nan 0.000 0.442 209 D N 1.916 122.258 120.400 -0.097 0.000 2.277 209 D HA 0.573 5.213 4.640 0.001 0.000 0.249 209 D C -0.713 175.589 176.300 0.003 0.000 1.134 209 D CA 0.287 54.275 54.000 -0.020 0.000 0.863 209 D CB 1.630 42.434 40.800 0.007 0.000 1.143 209 D HN 0.609 nan 8.370 nan 0.000 0.458 210 L N 3.349 124.598 121.223 0.044 0.000 2.305 210 L HA 0.362 4.703 4.340 0.001 0.000 0.284 210 L C -1.135 175.772 176.870 0.062 0.000 1.013 210 L CA -0.645 54.233 54.840 0.065 0.000 0.819 210 L CB 1.673 43.754 42.059 0.037 0.000 1.227 210 L HN 0.090 nan 8.230 nan 0.000 0.417 211 V N 6.024 125.974 119.914 0.058 0.000 2.370 211 V HA 0.479 4.599 4.120 0.001 0.000 0.283 211 V C -0.447 175.658 176.094 0.018 0.000 1.023 211 V CA -0.613 61.712 62.300 0.042 0.000 0.857 211 V CB 1.725 33.564 31.823 0.027 0.000 0.985 211 V HN 0.481 nan 8.190 nan 0.000 0.443 212 V N 5.512 125.447 119.914 0.035 0.000 2.350 212 V HA 0.430 4.551 4.120 0.001 0.000 0.285 212 V C -0.018 176.077 176.094 0.001 0.000 1.014 212 V CA -0.872 61.439 62.300 0.018 0.000 0.831 212 V CB 1.524 33.377 31.823 0.051 0.000 1.000 212 V HN 0.814 nan 8.190 nan 0.000 0.433 213 N N 4.199 122.825 118.700 -0.124 0.000 2.518 213 N HA 0.566 5.307 4.740 0.001 0.000 0.283 213 N C -0.857 174.410 175.510 -0.404 0.000 1.119 213 N CA -0.108 52.726 53.050 -0.361 0.000 0.983 213 N CB 1.940 40.149 38.487 -0.463 0.000 1.139 213 N HN 0.755 nan 8.380 nan 0.000 0.465 214 Y N -1.638 118.202 120.300 -0.767 0.000 2.625 214 Y HA 0.622 5.173 4.550 0.001 0.000 0.338 214 Y C -1.573 173.817 175.900 -0.849 0.000 1.123 214 Y CA -1.416 56.313 58.100 -0.618 0.000 1.046 214 Y CB 1.153 39.563 38.460 -0.084 0.000 1.299 214 Y HN 0.310 nan 8.280 nan 0.000 0.464 215 W N 2.141 123.460 121.300 0.031 0.000 2.573 215 W HA 0.567 5.227 4.660 0.001 0.000 0.326 215 W C -0.520 176.016 176.519 0.029 0.000 1.049 215 W CA -0.479 56.827 57.345 -0.065 0.000 1.220 215 W CB 2.431 31.858 29.460 -0.056 0.000 1.373 215 W HN 0.842 nan 8.180 nan 0.000 0.507 216 T N -1.972 112.660 114.554 0.131 0.000 2.883 216 T HA 0.265 4.616 4.350 0.001 0.000 0.284 216 T C 1.138 175.899 174.700 0.101 0.000 1.041 216 T CA -0.225 61.947 62.100 0.119 0.000 1.007 216 T CB 1.492 70.388 68.868 0.047 0.000 1.220 216 T HN 0.284 nan 8.240 nan 0.000 0.552 217 S N -0.310 115.439 115.700 0.083 0.000 2.447 217 S HA -0.088 4.383 4.470 0.001 0.000 0.233 217 S C 1.140 175.765 174.600 0.043 0.000 1.006 217 S CA 0.935 59.173 58.200 0.063 0.000 0.957 217 S CB -0.763 62.475 63.200 0.063 0.000 0.773 217 S HN 0.920 nan 8.310 nan 0.000 0.507 218 E N 0.789 121.006 120.200 0.028 0.000 2.496 218 E HA 0.511 4.861 4.350 0.001 0.000 0.202 218 E C 0.817 177.415 176.600 -0.004 0.000 1.021 218 E CA -0.186 56.220 56.400 0.010 0.000 1.015 218 E CB -0.254 29.446 29.700 0.001 0.000 1.102 218 E HN 0.563 nan 8.360 nan 0.000 0.452 219 G N 1.719 110.532 108.800 0.022 0.000 2.526 219 G HA2 -0.230 3.730 3.960 0.001 0.000 0.250 219 G HA3 -0.230 3.730 3.960 0.001 0.000 0.250 219 G C -1.074 173.824 174.900 -0.004 0.000 1.289 219 G CA -0.577 44.554 45.100 0.052 0.000 0.947 219 G HN 0.209 nan 8.290 nan 0.000 0.517 220 K N 1.022 121.435 120.400 0.022 0.000 2.451 220 K HA 0.304 4.624 4.320 0.001 0.000 0.280 220 K C 0.362 176.667 176.600 -0.491 0.000 1.020 220 K CA 0.377 56.459 56.287 -0.341 0.000 1.008 220 K CB 0.094 32.527 32.500 -0.113 0.000 0.917 220 K HN 0.535 nan 8.250 nan 0.000 0.478 221 Q N 1.447 120.726 119.800 -0.869 0.000 2.552 221 Q HA 0.702 5.042 4.340 0.001 0.000 0.289 221 Q C -1.300 174.151 176.000 -0.915 0.000 1.097 221 Q CA -1.191 54.097 55.803 -0.859 0.000 0.812 221 Q CB 2.048 30.164 28.738 -1.037 0.000 1.460 221 Q HN 0.601 nan 8.270 nan 0.000 0.452 222 A N 0.604 123.052 122.820 -0.620 0.000 2.449 222 A HA 0.739 5.060 4.320 0.001 0.000 0.302 222 A C -1.894 175.549 177.584 -0.234 0.000 1.048 222 A CA -0.484 51.351 52.037 -0.337 0.000 0.708 222 A CB 1.324 20.212 19.000 -0.187 0.000 1.274 222 A HN 0.530 nan 8.150 nan 0.000 0.410 223 Y N 0.642 121.005 120.300 0.105 0.000 2.462 223 Y HA 0.514 5.064 4.550 0.001 0.000 0.346 223 Y C 0.068 175.996 175.900 0.048 0.000 0.976 223 Y CA -1.218 56.937 58.100 0.091 0.000 1.044 223 Y CB 2.383 40.906 38.460 0.106 0.000 1.230 223 Y HN 0.588 nan 8.280 nan 0.000 0.455 224 K N 4.251 124.792 120.400 0.235 0.000 2.358 224 K HA 0.662 4.983 4.320 0.001 0.000 0.260 224 K C -1.584 175.079 176.600 0.105 0.000 0.956 224 K CA -0.653 55.712 56.287 0.129 0.000 0.834 224 K CB 1.515 34.072 32.500 0.095 0.000 1.102 224 K HN 0.402 nan 8.250 nan 0.000 0.431 225 L N 1.862 123.140 121.223 0.091 0.000 2.301 225 L HA 0.483 4.824 4.340 0.001 0.000 0.264 225 L C -0.172 176.746 176.870 0.079 0.000 1.016 225 L CA -1.038 53.852 54.840 0.085 0.000 0.821 225 L CB 0.860 42.977 42.059 0.096 0.000 1.346 225 L HN 0.221 nan 8.230 nan 0.000 0.429 226 K N 0.960 121.406 120.400 0.078 0.000 2.172 226 K HA 0.426 4.746 4.320 0.001 0.000 0.276 226 K C -1.493 175.181 176.600 0.123 0.000 1.013 226 K CA -0.367 55.958 56.287 0.063 0.000 0.913 226 K CB 1.535 34.054 32.500 0.031 0.000 1.055 226 K HN 0.556 nan 8.250 nan 0.000 0.461 227 Y N 2.131 122.394 120.300 -0.061 0.000 2.386 227 Y HA 0.308 4.859 4.550 0.001 0.000 0.334 227 Y C -1.151 174.694 175.900 -0.092 0.000 1.002 227 Y CA -0.994 57.069 58.100 -0.062 0.000 1.068 227 Y CB 1.546 39.968 38.460 -0.063 0.000 1.203 227 Y HN 0.567 nan 8.280 nan 0.000 0.443 228 N N 3.173 121.400 118.700 -0.788 0.000 2.346 228 N HA 0.210 4.950 4.740 0.001 0.000 0.289 228 N C -0.257 174.733 175.510 -0.866 0.000 1.027 228 N CA -0.166 52.500 53.050 -0.640 0.000 0.864 228 N CB 2.314 40.620 38.487 -0.301 0.000 1.370 228 N HN 0.729 nan 8.380 nan 0.000 0.481 229 S N 1.173 116.495 115.700 -0.630 0.000 2.442 229 S HA -0.132 4.339 4.470 0.001 0.000 0.236 229 S C 0.291 174.779 174.600 -0.188 0.000 1.007 229 S CA 0.699 58.696 58.200 -0.339 0.000 0.965 229 S CB -0.156 62.997 63.200 -0.078 0.000 0.773 229 S HN 0.636 nan 8.310 nan 0.000 0.504 230 D N 1.545 121.841 120.400 -0.174 0.000 2.374 230 D HA 0.156 4.797 4.640 0.001 0.000 0.240 230 D C 0.880 177.122 176.300 -0.096 0.000 1.229 230 D CA 0.018 53.957 54.000 -0.101 0.000 0.895 230 D CB 0.499 41.252 40.800 -0.079 0.000 1.046 230 D HN 0.067 nan 8.370 nan 0.000 0.498 231 K N 1.603 121.969 120.400 -0.057 0.000 2.074 231 K HA -0.159 4.162 4.320 0.001 0.000 0.209 231 K C 1.738 178.328 176.600 -0.017 0.000 1.048 231 K CA 1.311 57.584 56.287 -0.024 0.000 0.926 231 K CB -0.142 32.365 32.500 0.013 0.000 0.713 231 K HN 0.420 nan 8.250 nan 0.000 0.444 232 T N 2.018 116.562 114.554 -0.017 0.000 2.624 232 T HA -0.180 4.170 4.350 0.001 0.000 0.266 232 T C 1.022 175.708 174.700 -0.023 0.000 1.050 232 T CA 1.511 63.602 62.100 -0.016 0.000 1.163 232 T CB -0.105 68.753 68.868 -0.017 0.000 0.861 232 T HN 0.240 nan 8.240 nan 0.000 0.443 249 I N 0.731 121.312 120.570 0.018 0.000 2.703 249 I HA -0.064 4.106 4.170 0.001 0.000 0.259 249 I C 2.370 178.521 176.117 0.057 0.000 1.151 249 I CA 1.524 62.842 61.300 0.030 0.000 1.470 249 I CB -1.334 36.676 38.000 0.017 0.000 1.112 249 I HN 0.732 nan 8.210 nan 0.000 0.437 250 T N -2.784 111.805 114.554 0.058 0.000 3.037 250 T HA 0.093 4.443 4.350 0.001 0.000 0.251 250 T C 0.726 175.462 174.700 0.060 0.000 1.079 250 T CA -0.151 62.001 62.100 0.088 0.000 1.067 250 T CB 0.152 69.078 68.868 0.096 0.000 0.948 250 T HN 0.065 nan 8.240 nan 0.000 0.496 253 K N 0.000 120.412 120.400 0.021 0.000 2.780 253 K HA 0.000 4.320 4.320 0.001 0.000 0.191 253 K CA 0.000 56.300 56.287 0.021 0.000 0.838 253 K CB 0.000 32.513 32.500 0.021 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543