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 3dd5_1_B DATA FIRST_RESID 31 DATA SEQUENCE QSSTRNELET GSSSAcPKVI YIFARASTEP GNMGISAGPI VADALERIYG DATA SEQUENCE ANDVWVQGVG GPYLADLASN FLPDGTSSAA INEARRLFTL ANTKcPNAAI DATA SEQUENCE VSGGYSQGTA VMAGSISGLS TTIKNQIKGV VLFGYTKNLQ NLGRIPNFET DATA SEQUENCE SKTEVYcDIA DAVcYGTLFI LPAHFLYQTD AAVAAPRFLQ ARIG 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 31 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 31 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 32 S N -0.363 115.334 115.700 -0.005 0.000 2.469 32 S HA -0.155 4.316 4.470 0.001 0.000 0.238 32 S C 1.443 176.045 174.600 0.002 0.000 0.998 32 S CA 1.516 59.715 58.200 -0.003 0.000 0.957 32 S CB -0.072 63.120 63.200 -0.014 0.000 0.764 32 S HN 0.621 nan 8.310 nan 0.000 0.514 33 S N 0.807 116.507 115.700 0.000 0.000 2.447 33 S HA 0.007 4.477 4.470 0.001 0.000 0.233 33 S C 0.644 175.256 174.600 0.019 0.000 1.006 33 S CA 0.521 58.727 58.200 0.010 0.000 0.957 33 S CB -0.628 62.574 63.200 0.002 0.000 0.773 33 S HN 0.490 nan 8.310 nan 0.000 0.507 34 T N 3.173 117.733 114.554 0.010 0.000 2.809 34 T HA 0.586 4.937 4.350 0.001 0.000 0.284 34 T C -0.681 174.023 174.700 0.006 0.000 0.992 34 T CA -0.773 61.332 62.100 0.008 0.000 0.957 34 T CB 1.288 70.154 68.868 -0.004 0.000 0.942 34 T HN 0.079 nan 8.240 nan 0.000 0.439 35 R N 2.721 123.227 120.500 0.010 0.000 2.575 35 R HA 0.417 4.758 4.340 0.001 0.000 0.293 35 R C -0.538 175.750 176.300 -0.020 0.000 0.983 35 R CA -0.696 55.406 56.100 0.004 0.000 0.887 35 R CB 1.523 31.842 30.300 0.031 0.000 1.184 35 R HN 0.611 nan 8.270 nan 0.000 0.445 36 N N 0.371 119.042 118.700 -0.047 0.000 2.299 36 N HA 0.089 4.830 4.740 0.001 0.000 0.246 36 N C 0.370 175.794 175.510 -0.144 0.000 1.254 36 N CA -0.142 52.859 53.050 -0.081 0.000 0.879 36 N CB 0.939 39.379 38.487 -0.078 0.000 1.214 36 N HN 0.529 nan 8.380 nan 0.000 0.510 37 E N 0.230 120.344 120.200 -0.144 0.000 2.265 37 E HA -0.144 4.207 4.350 0.001 0.000 0.196 37 E C 1.451 177.707 176.600 -0.572 0.000 0.996 37 E CA 0.672 56.893 56.400 -0.299 0.000 0.832 37 E CB 0.180 29.794 29.700 -0.143 0.000 0.756 37 E HN 0.318 nan 8.360 nan 0.000 0.491 38 L N 0.795 121.848 121.223 -0.282 0.000 2.162 38 L HA -0.039 4.302 4.340 0.001 0.000 0.205 38 L C 1.696 178.397 176.870 -0.281 0.000 1.086 38 L CA 1.557 56.256 54.840 -0.235 0.000 0.778 38 L CB 0.009 42.090 42.059 0.038 0.000 0.928 38 L HN -0.056 nan 8.230 nan 0.000 0.446 39 E N -0.703 119.375 120.200 -0.204 0.000 2.204 39 E HA -0.180 4.170 4.350 0.001 0.000 0.195 39 E C 1.359 177.835 176.600 -0.206 0.000 0.990 39 E CA 1.581 57.883 56.400 -0.162 0.000 0.821 39 E CB -0.139 29.493 29.700 -0.113 0.000 0.750 39 E HN 0.714 nan 8.360 nan 0.000 0.477 40 T N -2.694 111.676 114.554 -0.306 0.000 3.044 40 T HA 0.206 4.557 4.350 0.001 0.000 0.260 40 T C 0.807 175.253 174.700 -0.422 0.000 1.019 40 T CA -0.063 61.864 62.100 -0.289 0.000 0.921 40 T CB 0.675 69.405 68.868 -0.230 0.000 1.053 40 T HN 0.045 nan 8.240 nan 0.000 0.533 41 G N 1.315 109.641 108.800 -0.790 0.000 2.406 41 G HA2 0.412 4.373 3.960 0.001 0.000 0.251 41 G HA3 0.412 4.373 3.960 0.001 0.000 0.251 41 G C -0.262 174.429 174.900 -0.348 0.000 1.271 41 G CA -0.394 44.023 45.100 -1.140 0.000 0.859 41 G HN 0.374 nan 8.290 nan 0.000 0.540 42 S N 0.387 116.092 115.700 0.008 0.000 2.523 42 S HA 0.229 4.700 4.470 0.001 0.000 0.275 42 S C 1.769 176.545 174.600 0.294 0.000 1.281 42 S CA 0.106 58.384 58.200 0.129 0.000 1.050 42 S CB 0.890 64.151 63.200 0.102 0.000 0.937 42 S HN 1.077 nan 8.310 nan 0.000 0.492 43 S N 3.043 118.864 115.700 0.202 0.000 2.584 43 S HA -0.059 4.411 4.470 0.001 0.000 0.240 43 S C 1.165 175.840 174.600 0.125 0.000 0.975 43 S CA 0.895 59.206 58.200 0.185 0.000 0.949 43 S CB -0.528 62.740 63.200 0.114 0.000 0.761 43 S HN 0.912 nan 8.310 nan 0.000 0.536 44 S N -0.824 114.951 115.700 0.124 0.000 2.701 44 S HA 0.677 5.148 4.470 0.001 0.000 0.242 44 S C 0.496 175.146 174.600 0.082 0.000 1.025 44 S CA -0.040 58.207 58.200 0.079 0.000 1.016 44 S CB 0.573 63.809 63.200 0.061 0.000 0.977 44 S HN 0.743 nan 8.310 nan 0.000 0.546 45 A N 0.791 123.691 122.820 0.133 0.000 2.959 45 A HA 0.545 4.866 4.320 0.001 0.000 0.280 45 A C 0.164 177.789 177.584 0.069 0.000 0.953 45 A CA -0.498 51.612 52.037 0.122 0.000 1.047 45 A CB -0.871 18.237 19.000 0.180 0.000 1.147 45 A HN 0.506 nan 8.150 nan 0.000 0.489 46 c N 2.528 121.095 118.600 -0.055 0.000 2.642 46 c HA 0.447 5.018 4.570 0.001 0.000 0.420 46 c C -1.453 172.420 174.090 -0.361 0.000 1.349 46 c CA -0.189 55.957 56.329 -0.305 0.000 1.821 46 c CB -0.107 42.271 42.510 -0.220 0.000 2.637 46 c HN 0.650 nan 8.230 nan 0.000 0.605 47 P HA 0.336 nan 4.420 nan 0.000 0.285 47 P C 0.374 177.462 177.300 -0.353 0.000 1.280 47 P CA -0.665 62.157 63.100 -0.464 0.000 0.862 47 P CB 0.771 32.075 31.700 -0.661 0.000 1.153 48 K N -0.496 119.746 120.400 -0.263 0.000 2.044 48 K HA -0.014 4.306 4.320 0.001 0.000 0.210 48 K C 0.161 176.580 176.600 -0.302 0.000 1.049 48 K CA 1.389 57.520 56.287 -0.260 0.000 0.927 48 K CB -0.267 32.058 32.500 -0.291 0.000 0.713 48 K HN 0.231 nan 8.250 nan 0.000 0.443 49 V N 2.044 121.759 119.914 -0.331 0.000 2.444 49 V HA 0.294 4.414 4.120 0.001 0.000 0.294 49 V C -0.398 175.618 176.094 -0.129 0.000 1.022 49 V CA -0.611 61.534 62.300 -0.258 0.000 0.850 49 V CB 1.661 33.263 31.823 -0.369 0.000 0.992 49 V HN 0.087 nan 8.190 nan 0.000 0.426 50 I N 5.418 125.959 120.570 -0.048 0.000 2.315 50 I HA 0.356 4.527 4.170 0.001 0.000 0.291 50 I C -0.974 175.253 176.117 0.184 0.000 1.006 50 I CA -0.613 60.735 61.300 0.080 0.000 1.265 50 I CB 1.002 39.050 38.000 0.080 0.000 1.387 50 I HN 0.626 nan 8.210 nan 0.000 0.475 51 Y N 8.329 128.682 120.300 0.088 0.000 2.334 51 Y HA 0.621 5.172 4.550 0.001 0.000 0.336 51 Y C -0.929 175.032 175.900 0.102 0.000 0.960 51 Y CA -1.170 56.993 58.100 0.105 0.000 1.164 51 Y CB 0.868 39.397 38.460 0.114 0.000 1.155 51 Y HN 0.377 nan 8.280 nan 0.000 0.478 52 I N 8.068 128.446 120.570 -0.320 0.000 2.355 52 I HA 0.282 4.453 4.170 0.001 0.000 0.288 52 I C -1.208 174.664 176.117 -0.408 0.000 0.999 52 I CA -0.669 60.384 61.300 -0.412 0.000 1.163 52 I CB 1.040 38.750 38.000 -0.484 0.000 1.316 52 I HN 0.538 nan 8.210 nan 0.000 0.454 53 F N 6.298 125.916 119.950 -0.554 0.000 2.495 53 F HA 0.783 5.311 4.527 0.002 0.000 0.327 53 F C -0.269 175.477 175.800 -0.089 0.000 1.103 53 F CA -0.624 57.198 58.000 -0.297 0.000 0.949 53 F CB 1.475 40.312 39.000 -0.272 0.000 1.142 53 F HN 0.434 nan 8.300 nan 0.000 0.457 54 A N 7.140 129.478 122.820 -0.804 0.000 2.303 54 A HA 0.668 4.989 4.320 0.001 0.000 0.320 54 A C -0.515 176.600 177.584 -0.782 0.000 1.192 54 A CA -0.883 50.837 52.037 -0.528 0.000 0.821 54 A CB 0.722 19.493 19.000 -0.382 0.000 1.188 54 A HN 0.911 nan 8.150 nan 0.000 0.492 55 R N 1.923 122.338 120.500 -0.142 0.000 2.553 55 R HA 0.778 5.119 4.340 0.001 0.000 0.263 55 R C 0.083 176.454 176.300 0.118 0.000 1.066 55 R CA -0.062 56.087 56.100 0.082 0.000 1.135 55 R CB 0.903 31.338 30.300 0.226 0.000 1.148 55 R HN 0.653 nan 8.270 nan 0.000 0.558 56 A N 1.271 124.153 122.820 0.104 0.000 2.322 56 A HA 0.300 4.621 4.320 0.001 0.000 0.269 56 A C -0.165 177.379 177.584 -0.066 0.000 1.094 56 A CA -0.611 51.352 52.037 -0.124 0.000 0.807 56 A CB 0.508 19.163 19.000 -0.574 0.000 1.047 56 A HN 0.788 nan 8.150 nan 0.000 0.487 57 S N 0.832 116.486 115.700 -0.076 0.000 2.642 57 S HA 0.243 4.713 4.470 0.001 0.000 0.308 57 S C 1.156 175.725 174.600 -0.052 0.000 1.255 57 S CA 1.134 59.299 58.200 -0.059 0.000 1.057 57 S CB -0.052 63.125 63.200 -0.038 0.000 0.785 57 S HN 1.162 nan 8.310 nan 0.000 0.500 58 T N 0.616 115.131 114.554 -0.064 0.000 9.014 58 T HA -0.194 4.157 4.350 0.001 0.000 0.325 58 T C 0.207 174.886 174.700 -0.036 0.000 1.996 58 T CA 1.458 63.533 62.100 -0.041 0.000 3.253 58 T CB -1.192 67.669 68.868 -0.011 0.000 1.918 58 T HN 0.778 nan 8.240 nan 0.000 0.863 59 E N 3.200 123.385 120.200 -0.026 0.000 2.442 59 E HA 0.169 4.520 4.350 0.001 0.000 0.262 59 E C -2.088 174.499 176.600 -0.022 0.000 1.004 59 E CA -0.845 55.558 56.400 0.005 0.000 0.928 59 E CB 0.476 30.213 29.700 0.061 0.000 0.937 59 E HN 0.367 nan 8.360 nan 0.000 0.446 60 P HA 0.165 nan 4.420 nan 0.000 0.278 60 P C 0.376 177.669 177.300 -0.010 0.000 1.266 60 P CA -0.022 63.067 63.100 -0.018 0.000 0.807 60 P CB 0.800 32.494 31.700 -0.011 0.000 1.094 61 G N 1.753 110.542 108.800 -0.018 0.000 2.601 61 G HA2 -0.289 3.671 3.960 0.001 0.000 0.261 61 G HA3 -0.289 3.671 3.960 0.001 0.000 0.261 61 G C 0.340 175.235 174.900 -0.008 0.000 1.289 61 G CA 0.513 45.607 45.100 -0.009 0.000 0.920 61 G HN 0.836 nan 8.290 nan 0.000 0.571 62 N N -1.045 117.665 118.700 0.017 0.000 2.214 62 N HA 0.297 5.037 4.740 0.001 0.000 0.214 62 N C 1.266 176.846 175.510 0.116 0.000 1.132 62 N CA 0.746 53.821 53.050 0.040 0.000 0.856 62 N CB 0.565 39.068 38.487 0.026 0.000 1.020 62 N HN 0.442 nan 8.380 nan 0.000 0.509 63 M N -0.817 118.867 119.600 0.140 0.000 2.231 63 M HA 0.310 4.791 4.480 0.001 0.000 0.347 63 M C 0.659 177.126 176.300 0.279 0.000 0.901 63 M CA 0.468 55.920 55.300 0.253 0.000 1.064 63 M CB 0.348 33.026 32.600 0.130 0.000 1.861 63 M HN 0.266 nan 8.290 nan 0.000 0.638 64 G N 2.595 111.502 108.800 0.178 0.000 2.698 64 G HA2 -0.259 3.702 3.960 0.001 0.000 0.233 64 G HA3 -0.259 3.702 3.960 0.001 0.000 0.233 64 G C 0.233 175.168 174.900 0.057 0.000 1.352 64 G CA -0.006 45.183 45.100 0.148 0.000 0.879 64 G HN 0.556 nan 8.290 nan 0.000 0.567 65 I N -2.645 117.933 120.570 0.015 0.000 4.240 65 I HA 0.402 4.573 4.170 0.001 0.000 0.331 65 I C 1.548 177.565 176.117 -0.168 0.000 1.381 65 I CA 0.911 62.176 61.300 -0.058 0.000 1.136 65 I CB 0.503 38.478 38.000 -0.042 0.000 1.137 65 I HN 0.720 nan 8.210 nan 0.000 0.411 66 S N 1.805 117.357 115.700 -0.246 0.000 3.026 66 S HA 0.462 4.933 4.470 0.001 0.000 0.169 66 S C 1.963 176.167 174.600 -0.661 0.000 0.680 66 S CA 0.459 58.280 58.200 -0.632 0.000 0.826 66 S CB -0.540 62.004 63.200 -1.094 0.000 0.779 66 S HN 0.233 nan 8.310 nan 0.000 0.664 67 A N 1.397 123.804 122.820 -0.689 0.000 2.066 67 A HA 0.368 4.689 4.320 0.001 0.000 0.218 67 A C 2.095 179.265 177.584 -0.691 0.000 1.157 67 A CA 1.373 53.045 52.037 -0.608 0.000 0.670 67 A CB -1.575 17.060 19.000 -0.608 0.000 0.804 67 A HN 0.728 nan 8.150 nan 0.000 0.453 68 G N 0.482 108.731 108.800 -0.919 0.000 2.434 68 G HA2 -0.076 3.885 3.960 0.001 0.000 0.214 68 G HA3 -0.076 3.885 3.960 0.001 0.000 0.214 68 G C -0.281 174.340 174.900 -0.466 0.000 1.202 68 G CA 1.131 45.398 45.100 -1.388 0.000 0.788 68 G HN 0.462 nan 8.290 nan 0.000 0.539 69 P HA -0.066 nan 4.420 nan 0.000 0.215 69 P C 1.917 179.131 177.300 -0.143 0.000 1.153 69 P CA 0.780 63.797 63.100 -0.139 0.000 0.853 69 P CB -0.067 31.560 31.700 -0.122 0.000 0.788 70 I N -1.186 119.263 120.570 -0.201 0.000 2.151 70 I HA -0.234 3.937 4.170 0.001 0.000 0.243 70 I C 2.153 178.183 176.117 -0.143 0.000 1.080 70 I CA 1.502 62.705 61.300 -0.161 0.000 1.339 70 I CB -0.703 37.190 38.000 -0.177 0.000 1.039 70 I HN -0.170 nan 8.210 nan 0.000 0.409 71 V N 0.662 120.464 119.914 -0.187 0.000 2.548 71 V HA -0.216 3.904 4.120 0.001 0.000 0.249 71 V C 2.559 178.489 176.094 -0.273 0.000 1.055 71 V CA 1.739 63.913 62.300 -0.209 0.000 1.065 71 V CB -0.795 30.902 31.823 -0.210 0.000 0.681 71 V HN 0.481 nan 8.190 nan 0.000 0.462 72 A N -0.060 122.664 122.820 -0.161 0.000 1.897 72 A HA -0.194 4.127 4.320 0.001 0.000 0.215 72 A C 1.992 179.561 177.584 -0.025 0.000 1.181 72 A CA 1.746 53.761 52.037 -0.037 0.000 0.620 72 A CB -0.554 18.528 19.000 0.137 0.000 0.821 72 A HN 0.500 nan 8.150 nan 0.000 0.443 73 D N 0.347 120.724 120.400 -0.038 0.000 2.123 73 D HA -0.093 4.548 4.640 0.001 0.000 0.196 73 D C 2.190 178.471 176.300 -0.032 0.000 0.992 73 D CA 1.646 55.629 54.000 -0.028 0.000 0.833 73 D CB -0.429 40.348 40.800 -0.039 0.000 0.954 73 D HN 0.426 nan 8.370 nan 0.000 0.455 74 A N 0.581 123.368 122.820 -0.056 0.000 1.898 74 A HA -0.068 4.252 4.320 0.001 0.000 0.216 74 A C 2.403 179.968 177.584 -0.032 0.000 1.181 74 A CA 0.711 52.718 52.037 -0.049 0.000 0.620 74 A CB -0.695 18.271 19.000 -0.056 0.000 0.819 74 A HN 0.179 nan 8.150 nan 0.000 0.442 75 L N -0.445 120.759 121.223 -0.033 0.000 2.046 75 L HA -0.191 4.150 4.340 0.001 0.000 0.208 75 L C 2.584 179.536 176.870 0.137 0.000 1.077 75 L CA 1.550 56.432 54.840 0.071 0.000 0.747 75 L CB -0.672 41.392 42.059 0.009 0.000 0.896 75 L HN 0.503 nan 8.230 nan 0.000 0.432 76 E N -0.163 120.083 120.200 0.077 0.000 2.153 76 E HA -0.259 4.092 4.350 0.001 0.000 0.194 76 E C 2.178 178.805 176.600 0.046 0.000 0.988 76 E CA 0.780 57.231 56.400 0.085 0.000 0.811 76 E CB -0.129 29.613 29.700 0.070 0.000 0.746 76 E HN 0.398 nan 8.360 nan 0.000 0.466 77 R N 1.111 121.614 120.500 0.005 0.000 2.081 77 R HA -0.134 4.207 4.340 0.001 0.000 0.235 77 R C 2.199 178.459 176.300 -0.066 0.000 1.131 77 R CA 1.108 57.192 56.100 -0.026 0.000 0.960 77 R CB -0.109 30.168 30.300 -0.039 0.000 0.856 77 R HN 0.120 nan 8.270 nan 0.000 0.436 78 I N -0.704 119.790 120.570 -0.126 0.000 2.235 78 I HA -0.222 3.949 4.170 0.001 0.000 0.241 78 I C 1.456 177.383 176.117 -0.317 0.000 1.085 78 I CA 1.256 62.368 61.300 -0.314 0.000 1.378 78 I CB -0.129 37.514 38.000 -0.595 0.000 1.076 78 I HN 0.185 nan 8.210 nan 0.000 0.415 79 Y N 0.636 120.930 120.300 -0.011 0.000 2.497 79 Y HA 0.355 4.905 4.550 0.001 0.000 0.265 79 Y C 1.151 177.049 175.900 -0.004 0.000 1.111 79 Y CA 0.280 58.374 58.100 -0.010 0.000 1.288 79 Y CB 0.272 38.724 38.460 -0.013 0.000 1.082 79 Y HN 0.213 nan 8.280 nan 0.000 0.536 80 G N 0.057 108.931 108.800 0.123 0.000 2.785 80 G HA2 0.006 3.967 3.960 0.001 0.000 0.686 80 G HA3 0.006 3.967 3.960 0.001 0.000 0.686 80 G C 0.585 175.548 174.900 0.105 0.000 1.155 80 G CA -0.524 44.630 45.100 0.090 0.000 0.760 80 G HN 0.407 nan 8.290 nan 0.000 0.624 81 A N 1.701 124.572 122.820 0.085 0.000 1.883 81 A HA -0.069 4.251 4.320 0.001 0.000 0.217 81 A C 2.152 179.806 177.584 0.117 0.000 1.186 81 A CA 2.395 54.490 52.037 0.097 0.000 0.624 81 A CB -0.464 18.582 19.000 0.077 0.000 0.822 81 A HN 2.090 nan 8.150 nan 0.000 0.444 82 N N -1.006 117.754 118.700 0.100 0.000 2.501 82 N HA 0.005 4.746 4.740 0.001 0.000 0.195 82 N C 0.155 175.712 175.510 0.079 0.000 1.213 82 N CA 1.129 54.248 53.050 0.116 0.000 0.864 82 N CB -0.030 38.515 38.487 0.096 0.000 0.999 82 N HN 0.315 nan 8.380 nan 0.000 0.454 83 D N -0.657 119.778 120.400 0.058 0.000 2.469 83 D HA 0.197 4.837 4.640 0.001 0.000 0.215 83 D C -1.066 175.194 176.300 -0.066 0.000 1.154 83 D CA -0.037 53.954 54.000 -0.015 0.000 0.832 83 D CB 0.713 41.529 40.800 0.028 0.000 1.008 83 D HN 0.012 nan 8.370 nan 0.000 0.506 84 V N 1.305 121.231 119.914 0.020 0.000 2.612 84 V HA 0.316 4.437 4.120 0.001 0.000 0.301 84 V C -0.952 175.286 176.094 0.241 0.000 1.059 84 V CA -1.013 61.319 62.300 0.054 0.000 0.886 84 V CB 1.639 33.528 31.823 0.111 0.000 1.007 84 V HN 0.003 nan 8.190 nan 0.000 0.426 85 W N 3.908 125.235 121.300 0.044 0.000 2.332 85 W HA 0.594 5.254 4.660 -0.000 0.000 0.306 85 W C -0.222 176.343 176.519 0.077 0.000 1.149 85 W CA -1.178 56.195 57.345 0.045 0.000 1.271 85 W CB 1.357 30.829 29.460 0.019 0.000 1.243 85 W HN 0.298 nan 8.180 nan 0.000 0.459 86 V N 4.574 124.661 119.914 0.289 0.000 2.406 86 V HA 0.215 4.336 4.120 0.001 0.000 0.272 86 V C -0.044 176.100 176.094 0.084 0.000 1.043 86 V CA -0.543 61.892 62.300 0.225 0.000 0.915 86 V CB 1.050 33.019 31.823 0.243 0.000 0.988 86 V HN 0.370 nan 8.190 nan 0.000 0.466 87 Q N 3.715 123.507 119.800 -0.013 0.000 2.304 87 Q HA 0.657 4.998 4.340 0.001 0.000 0.270 87 Q C -0.240 175.698 176.000 -0.105 0.000 1.035 87 Q CA -0.117 55.649 55.803 -0.062 0.000 0.781 87 Q CB 1.991 30.688 28.738 -0.068 0.000 1.261 87 Q HN 0.847 nan 8.270 nan 0.000 0.444 88 G N 1.461 110.234 108.800 -0.045 0.000 2.425 88 G HA2 0.487 4.448 3.960 0.001 0.000 0.302 88 G HA3 0.487 4.448 3.960 0.001 0.000 0.302 88 G C -0.936 173.945 174.900 -0.032 0.000 1.159 88 G CA -0.573 44.526 45.100 -0.001 0.000 0.865 88 G HN 0.508 nan 8.290 nan 0.000 0.515 89 V N 2.161 122.068 119.914 -0.011 0.000 2.356 89 V HA 0.480 4.601 4.120 0.001 0.000 0.258 89 V C 1.096 177.264 176.094 0.123 0.000 1.065 89 V CA 0.581 62.890 62.300 0.015 0.000 0.935 89 V CB 0.159 31.964 31.823 -0.030 0.000 1.061 89 V HN 0.943 nan 8.190 nan 0.000 0.484 90 G N 2.903 111.739 108.800 0.059 0.000 3.194 90 G HA2 0.701 4.662 3.960 0.001 0.000 0.160 90 G HA3 0.701 4.662 3.960 0.001 0.000 0.160 90 G C 0.677 175.608 174.900 0.052 0.000 1.267 90 G CA 0.163 45.290 45.100 0.046 0.000 0.962 90 G HN 1.159 nan 8.290 nan 0.000 0.612 91 G N 0.649 109.460 108.800 0.018 0.000 2.652 91 G HA2 -0.253 3.707 3.960 0.001 0.000 0.318 91 G HA3 -0.253 3.707 3.960 0.001 0.000 0.318 91 G C -0.475 174.445 174.900 0.033 0.000 1.295 91 G CA 0.941 46.051 45.100 0.017 0.000 0.999 91 G HN 0.802 nan 8.290 nan 0.000 0.548 92 P HA 0.002 nan 4.420 nan 0.000 0.239 92 P C 0.247 177.616 177.300 0.116 0.000 1.184 92 P CA 0.754 63.886 63.100 0.055 0.000 0.760 92 P CB -0.041 31.685 31.700 0.043 0.000 0.884 93 Y N 1.891 122.176 120.300 -0.025 0.000 2.594 93 Y HA 0.150 4.700 4.550 0.001 0.000 0.344 93 Y C 1.248 177.133 175.900 -0.024 0.000 1.185 93 Y CA -1.045 57.037 58.100 -0.029 0.000 1.565 93 Y CB -0.730 37.704 38.460 -0.043 0.000 1.415 93 Y HN -0.193 nan 8.280 nan 0.000 0.488 94 L N 5.131 126.284 121.223 -0.118 0.000 2.395 94 L HA 0.070 4.411 4.340 0.001 0.000 0.218 94 L C 1.624 178.254 176.870 -0.400 0.000 1.130 94 L CA 0.650 55.361 54.840 -0.214 0.000 0.826 94 L CB -0.550 41.464 42.059 -0.076 0.000 0.941 94 L HN 0.803 nan 8.230 nan 0.000 0.451 95 A N 1.346 123.759 122.820 -0.679 0.000 2.745 95 A HA -0.210 4.110 4.320 0.001 0.000 0.296 95 A C 0.359 177.839 177.584 -0.173 0.000 1.500 95 A CA 0.911 52.632 52.037 -0.528 0.000 0.766 95 A CB -2.233 16.346 19.000 -0.702 0.000 1.030 95 A HN 0.657 nan 8.150 nan 0.000 0.489 96 D N -0.837 119.519 120.400 -0.074 0.000 2.283 96 D HA 0.406 5.046 4.640 0.001 0.000 0.248 96 D C 1.365 177.679 176.300 0.023 0.000 1.072 96 D CA -0.347 53.640 54.000 -0.022 0.000 0.929 96 D CB 0.805 41.601 40.800 -0.007 0.000 1.182 96 D HN 0.269 nan 8.370 nan 0.000 0.433 97 L N 1.052 122.292 121.223 0.029 0.000 2.079 97 L HA -0.233 4.107 4.340 0.001 0.000 0.210 97 L C 2.655 179.607 176.870 0.137 0.000 1.081 97 L CA 1.900 56.780 54.840 0.066 0.000 0.752 97 L CB -0.470 41.622 42.059 0.056 0.000 0.896 97 L HN 0.621 nan 8.230 nan 0.000 0.433 98 A N -0.930 121.948 122.820 0.096 0.000 1.930 98 A HA -0.151 4.170 4.320 0.001 0.000 0.217 98 A C 2.427 180.123 177.584 0.186 0.000 1.175 98 A CA 1.716 53.815 52.037 0.104 0.000 0.627 98 A CB -0.491 18.520 19.000 0.017 0.000 0.815 98 A HN 0.385 nan 8.150 nan 0.000 0.443 99 S N 0.880 116.660 115.700 0.133 0.000 2.442 99 S HA -0.137 4.334 4.470 0.001 0.000 0.236 99 S C 1.675 176.346 174.600 0.117 0.000 1.007 99 S CA 0.930 59.202 58.200 0.119 0.000 0.965 99 S CB -0.462 62.803 63.200 0.109 0.000 0.773 99 S HN 0.625 nan 8.310 nan 0.000 0.504 100 N N 0.664 119.437 118.700 0.122 0.000 2.364 100 N HA -0.008 4.732 4.740 0.001 0.000 0.183 100 N C 0.829 176.265 175.510 -0.123 0.000 1.022 100 N CA 0.984 54.011 53.050 -0.039 0.000 0.883 100 N CB -0.189 38.191 38.487 -0.179 0.000 0.965 100 N HN 0.466 nan 8.380 nan 0.000 0.438 101 F N 0.807 120.729 119.950 -0.048 0.000 2.776 101 F HA 0.221 4.749 4.527 0.001 0.000 0.300 101 F C 1.076 176.866 175.800 -0.017 0.000 1.116 101 F CA -0.261 57.715 58.000 -0.040 0.000 1.375 101 F CB 0.184 39.164 39.000 -0.033 0.000 1.109 101 F HN -0.172 nan 8.300 nan 0.000 0.585 102 L N 1.408 122.719 121.223 0.146 0.000 2.483 102 L HA 0.014 4.355 4.340 0.001 0.000 0.275 102 L C -1.062 175.829 176.870 0.036 0.000 1.220 102 L CA -1.443 53.445 54.840 0.080 0.000 0.833 102 L CB -0.096 41.997 42.059 0.056 0.000 1.102 102 L HN -0.132 nan 8.230 nan 0.000 0.490 103 P HA -0.188 nan 4.420 nan 0.000 0.216 103 P C 0.583 177.875 177.300 -0.014 0.000 1.154 103 P CA 1.370 64.474 63.100 0.007 0.000 0.865 103 P CB 0.144 31.849 31.700 0.009 0.000 0.789 104 D N -2.424 117.968 120.400 -0.013 0.000 2.349 104 D HA 0.099 4.740 4.640 0.001 0.000 0.224 104 D C 1.545 177.824 176.300 -0.036 0.000 1.029 104 D CA 1.085 55.069 54.000 -0.025 0.000 0.879 104 D CB -0.275 40.511 40.800 -0.023 0.000 0.906 104 D HN 0.203 nan 8.370 nan 0.000 0.528 105 G N 0.467 109.245 108.800 -0.036 0.000 2.179 105 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 105 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 105 G C 0.551 175.429 174.900 -0.037 0.000 0.977 105 G CA 0.710 45.775 45.100 -0.058 0.000 0.641 105 G HN 0.529 nan 8.290 nan 0.000 0.533 106 T N -1.007 113.534 114.554 -0.021 0.000 2.762 106 T HA 0.650 5.001 4.350 0.001 0.000 0.301 106 T C 0.547 175.254 174.700 0.011 0.000 1.299 106 T CA 1.014 63.111 62.100 -0.006 0.000 1.005 106 T CB 1.036 69.856 68.868 -0.080 0.000 1.377 106 T HN 1.509 nan 8.240 nan 0.000 0.504 107 S N 0.921 116.644 115.700 0.038 0.000 2.589 107 S HA 0.248 4.719 4.470 0.001 0.000 0.265 107 S C 1.548 176.152 174.600 0.007 0.000 1.342 107 S CA 0.493 58.716 58.200 0.038 0.000 1.005 107 S CB 0.908 64.150 63.200 0.071 0.000 0.909 107 S HN 0.718 nan 8.310 nan 0.000 0.555 108 S N 1.437 117.143 115.700 0.010 0.000 2.387 108 S HA -0.008 4.463 4.470 0.001 0.000 0.226 108 S C 2.087 176.687 174.600 -0.000 0.000 1.026 108 S CA 0.981 59.180 58.200 -0.000 0.000 0.972 108 S CB -1.107 62.096 63.200 0.005 0.000 0.814 108 S HN 0.967 nan 8.310 nan 0.000 0.477 109 A N 1.064 123.893 122.820 0.014 0.000 2.015 109 A HA 0.242 4.563 4.320 0.001 0.000 0.219 109 A C 2.324 179.919 177.584 0.018 0.000 1.163 109 A CA 1.619 53.668 52.037 0.020 0.000 0.646 109 A CB -1.040 17.980 19.000 0.032 0.000 0.806 109 A HN 0.647 nan 8.150 nan 0.000 0.448 110 A N 0.197 123.023 122.820 0.012 0.000 1.877 110 A HA -0.095 4.225 4.320 0.001 0.000 0.216 110 A C 2.107 179.621 177.584 -0.118 0.000 1.186 110 A CA 1.539 53.538 52.037 -0.062 0.000 0.620 110 A CB -0.591 18.304 19.000 -0.176 0.000 0.822 110 A HN 0.474 nan 8.150 nan 0.000 0.443 111 I N 0.107 120.622 120.570 -0.092 0.000 2.179 111 I HA -0.282 3.888 4.170 0.001 0.000 0.242 111 I C 2.081 178.179 176.117 -0.031 0.000 1.088 111 I CA 1.469 62.726 61.300 -0.073 0.000 1.357 111 I CB -0.419 37.547 38.000 -0.056 0.000 1.051 111 I HN 0.304 nan 8.210 nan 0.000 0.409 112 N N 0.390 119.080 118.700 -0.017 0.000 2.188 112 N HA -0.210 4.530 4.740 0.001 0.000 0.184 112 N C 1.725 177.239 175.510 0.006 0.000 1.018 112 N CA 1.050 54.101 53.050 0.001 0.000 0.858 112 N CB -0.346 38.143 38.487 0.003 0.000 0.989 112 N HN 0.343 nan 8.380 nan 0.000 0.426 113 E N 1.207 121.404 120.200 -0.004 0.000 2.051 113 E HA -0.031 4.319 4.350 0.001 0.000 0.192 113 E C 1.785 178.372 176.600 -0.022 0.000 0.991 113 E CA 1.472 57.868 56.400 -0.007 0.000 0.799 113 E CB -0.490 29.212 29.700 0.004 0.000 0.748 113 E HN 0.263 nan 8.360 nan 0.000 0.449 114 A N 0.825 123.623 122.820 -0.036 0.000 1.908 114 A HA -0.225 4.096 4.320 0.001 0.000 0.218 114 A C 2.309 179.947 177.584 0.090 0.000 1.181 114 A CA 1.900 53.914 52.037 -0.038 0.000 0.627 114 A CB -0.619 18.372 19.000 -0.016 0.000 0.818 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 R N -1.148 119.428 120.500 0.127 0.000 2.105 115 R HA -0.121 4.220 4.340 0.001 0.000 0.239 115 R C 2.496 178.867 176.300 0.118 0.000 1.135 115 R CA 1.451 57.648 56.100 0.162 0.000 0.967 115 R CB -0.297 30.046 30.300 0.072 0.000 0.861 115 R HN 0.553 nan 8.270 nan 0.000 0.442 116 R N 0.993 121.524 120.500 0.052 0.000 2.193 116 R HA -0.103 4.238 4.340 0.001 0.000 0.229 116 R C 1.824 178.132 176.300 0.013 0.000 1.110 116 R CA 1.097 57.215 56.100 0.030 0.000 0.988 116 R CB -0.024 30.282 30.300 0.010 0.000 0.871 116 R HN 0.244 nan 8.270 nan 0.000 0.458 117 L N -0.829 120.375 121.223 -0.031 0.000 2.168 117 L HA -0.015 4.325 4.340 0.001 0.000 0.203 117 L C 2.052 178.866 176.870 -0.093 0.000 1.078 117 L CA 0.564 55.339 54.840 -0.109 0.000 0.780 117 L CB -0.472 41.450 42.059 -0.228 0.000 0.939 117 L HN 0.043 nan 8.230 nan 0.000 0.451 118 F N 0.826 120.772 119.950 -0.007 0.000 2.126 118 F HA -0.235 4.292 4.527 0.001 0.000 0.299 118 F C 2.708 178.516 175.800 0.013 0.000 1.096 118 F CA 1.820 59.819 58.000 -0.001 0.000 1.255 118 F CB -1.159 37.826 39.000 -0.025 0.000 0.997 118 F HN 0.005 nan 8.300 nan 0.000 0.479 119 T N 0.716 115.390 114.554 0.199 0.000 2.720 119 T HA -0.199 4.152 4.350 0.001 0.000 0.268 119 T C 2.272 177.025 174.700 0.089 0.000 1.037 119 T CA 1.135 63.305 62.100 0.116 0.000 1.144 119 T CB -0.554 68.363 68.868 0.081 0.000 0.864 119 T HN 0.193 nan 8.240 nan 0.000 0.444 120 L N 0.620 121.884 121.223 0.069 0.000 2.046 120 L HA -0.110 4.231 4.340 0.001 0.000 0.208 120 L C 2.861 179.787 176.870 0.094 0.000 1.077 120 L CA 1.625 56.501 54.840 0.060 0.000 0.747 120 L CB -0.785 41.291 42.059 0.029 0.000 0.896 120 L HN 0.296 nan 8.230 nan 0.000 0.432 121 A N -0.112 122.771 122.820 0.105 0.000 1.908 121 A HA -0.304 4.017 4.320 0.001 0.000 0.218 121 A C 2.085 179.736 177.584 0.111 0.000 1.181 121 A CA 2.161 54.279 52.037 0.135 0.000 0.627 121 A CB -0.925 18.149 19.000 0.123 0.000 0.818 121 A HN 0.638 nan 8.150 nan 0.000 0.445 122 N N -1.043 117.720 118.700 0.105 0.000 2.188 122 N HA -0.129 4.612 4.740 0.001 0.000 0.184 122 N C 1.588 177.137 175.510 0.065 0.000 1.018 122 N CA 1.791 54.890 53.050 0.082 0.000 0.858 122 N CB -0.075 38.464 38.487 0.086 0.000 0.989 122 N HN 0.434 nan 8.380 nan 0.000 0.426 123 T N 0.881 115.476 114.554 0.069 0.000 2.746 123 T HA -0.056 4.295 4.350 0.001 0.000 0.267 123 T C 1.773 176.514 174.700 0.068 0.000 1.039 123 T CA 1.127 63.263 62.100 0.059 0.000 1.142 123 T CB -0.001 68.900 68.868 0.054 0.000 0.866 123 T HN 0.286 nan 8.240 nan 0.000 0.444 124 K N -0.584 119.874 120.400 0.096 0.000 2.262 124 K HA 0.154 4.475 4.320 0.001 0.000 0.200 124 K C 0.050 176.711 176.600 0.101 0.000 1.049 124 K CA 0.432 56.796 56.287 0.128 0.000 0.979 124 K CB 0.473 33.101 32.500 0.213 0.000 0.773 124 K HN 0.223 nan 8.250 nan 0.000 0.474 125 c N 1.086 119.722 118.600 0.061 0.000 3.296 125 c HA 0.228 4.799 4.570 0.001 0.000 0.317 125 c C -2.252 171.834 174.090 -0.007 0.000 1.040 125 c CA -1.251 55.072 56.329 -0.010 0.000 1.352 125 c CB 1.126 43.567 42.510 -0.116 0.000 1.797 125 c HN 0.178 nan 8.230 nan 0.000 0.552 126 P HA -0.047 nan 4.420 nan 0.000 0.226 126 P C 1.089 178.384 177.300 -0.008 0.000 1.153 126 P CA 1.406 64.510 63.100 0.007 0.000 0.777 126 P CB 0.254 31.960 31.700 0.010 0.000 0.794 127 N N -0.699 117.983 118.700 -0.029 0.000 2.392 127 N HA 0.089 4.829 4.740 0.001 0.000 0.177 127 N C 0.651 176.124 175.510 -0.061 0.000 1.066 127 N CA 0.096 53.121 53.050 -0.040 0.000 0.895 127 N CB -0.353 38.107 38.487 -0.045 0.000 0.988 127 N HN 0.021 nan 8.380 nan 0.000 0.457 128 A N 0.843 123.614 122.820 -0.082 0.000 2.488 128 A HA 0.513 4.833 4.320 0.001 0.000 0.249 128 A C 0.415 177.959 177.584 -0.067 0.000 1.083 128 A CA -0.360 51.608 52.037 -0.115 0.000 0.768 128 A CB 0.007 18.900 19.000 -0.179 0.000 1.017 128 A HN 0.247 nan 8.150 nan 0.000 0.496 129 A N 3.523 126.291 122.820 -0.086 0.000 2.505 129 A HA 0.422 4.742 4.320 0.001 0.000 0.271 129 A C 0.199 177.775 177.584 -0.013 0.000 1.112 129 A CA 0.072 52.077 52.037 -0.053 0.000 0.781 129 A CB -0.674 18.268 19.000 -0.097 0.000 1.059 129 A HN 0.703 nan 8.150 nan 0.000 0.508 130 I N 3.674 124.279 120.570 0.058 0.000 2.395 130 I HA 0.375 4.546 4.170 0.001 0.000 0.289 130 I C 0.182 176.408 176.117 0.183 0.000 1.023 130 I CA -0.404 60.977 61.300 0.135 0.000 1.350 130 I CB 1.302 39.428 38.000 0.210 0.000 1.409 130 I HN 0.519 nan 8.210 nan 0.000 0.507 131 V N 2.607 122.661 119.914 0.233 0.000 2.823 131 V HA 0.886 5.007 4.120 0.001 0.000 0.312 131 V C -0.267 176.076 176.094 0.414 0.000 1.072 131 V CA -0.480 62.003 62.300 0.305 0.000 0.937 131 V CB 1.731 33.714 31.823 0.266 0.000 1.013 131 V HN 0.802 nan 8.190 nan 0.000 0.430 132 S N 1.571 117.516 115.700 0.408 0.000 2.569 132 S HA 0.987 5.458 4.470 0.001 0.000 0.280 132 S C -0.218 174.641 174.600 0.432 0.000 1.111 132 S CA -0.159 58.264 58.200 0.372 0.000 0.887 132 S CB 1.705 65.117 63.200 0.353 0.000 1.095 132 S HN 1.946 nan 8.310 nan 0.000 0.476 133 G N -0.770 108.321 108.800 0.486 0.000 2.563 133 G HA2 0.769 4.730 3.960 0.001 0.000 0.302 133 G HA3 0.769 4.730 3.960 0.001 0.000 0.302 133 G C -0.589 174.463 174.900 0.254 0.000 1.301 133 G CA -0.723 44.757 45.100 0.634 0.000 0.965 133 G HN 1.177 nan 8.290 nan 0.000 0.480 134 G N -0.959 107.954 108.800 0.189 0.000 2.701 134 G HA2 0.518 4.478 3.960 0.001 0.000 0.300 134 G HA3 0.518 4.478 3.960 0.001 0.000 0.300 134 G C -2.109 172.958 174.900 0.278 0.000 1.410 134 G CA -0.542 44.493 45.100 -0.107 0.000 1.014 134 G HN 0.691 nan 8.290 nan 0.000 0.509 135 Y N 2.766 123.097 120.300 0.052 0.000 2.331 135 Y HA 0.601 5.152 4.550 0.001 0.000 0.334 135 Y C 0.760 176.767 175.900 0.177 0.000 0.960 135 Y CA -0.203 58.087 58.100 0.316 0.000 1.130 135 Y CB 1.402 40.195 38.460 0.555 0.000 1.164 135 Y HN 1.041 nan 8.280 nan 0.000 0.458 136 S N 2.863 118.607 115.700 0.073 0.000 4.140 136 S HA -0.427 4.044 4.470 0.001 0.000 0.618 136 S C 1.657 176.232 174.600 -0.041 0.000 1.896 136 S CA 1.978 60.117 58.200 -0.101 0.000 4.240 136 S CB -1.447 61.496 63.200 -0.427 0.000 0.208 136 S HN 0.974 nan 8.310 nan 0.000 0.487 137 Q N 0.943 120.706 119.800 -0.062 0.000 2.152 137 Q HA -0.127 4.214 4.340 0.001 0.000 0.206 137 Q C 2.144 178.124 176.000 -0.033 0.000 0.985 137 Q CA 2.317 58.117 55.803 -0.005 0.000 0.863 137 Q CB -1.111 27.677 28.738 0.084 0.000 0.904 137 Q HN 0.803 nan 8.270 nan 0.000 0.422 138 G N -0.118 108.667 108.800 -0.025 0.000 2.503 138 G HA2 -0.380 3.581 3.960 0.001 0.000 0.221 138 G HA3 -0.380 3.581 3.960 0.001 0.000 0.221 138 G C 1.462 176.266 174.900 -0.160 0.000 1.131 138 G CA 1.636 46.646 45.100 -0.149 0.000 0.756 138 G HN 0.618 nan 8.290 nan 0.000 0.572 139 T N -0.890 113.624 114.554 -0.068 0.000 2.821 139 T HA 0.197 4.547 4.350 0.001 0.000 0.267 139 T C 2.575 177.240 174.700 -0.057 0.000 1.046 139 T CA 1.692 63.734 62.100 -0.097 0.000 1.139 139 T CB -0.397 68.430 68.868 -0.067 0.000 0.871 139 T HN 0.386 nan 8.240 nan 0.000 0.454 140 A N 1.297 124.118 122.820 0.002 0.000 1.933 140 A HA 0.048 4.368 4.320 0.001 0.000 0.218 140 A C 2.641 180.165 177.584 -0.099 0.000 1.175 140 A CA 1.698 53.730 52.037 -0.008 0.000 0.628 140 A CB -1.157 17.826 19.000 -0.029 0.000 0.814 140 A HN 0.437 nan 8.150 nan 0.000 0.444 141 V N -0.047 119.747 119.914 -0.199 0.000 2.287 141 V HA -0.314 3.807 4.120 0.001 0.000 0.248 141 V C 2.700 178.697 176.094 -0.161 0.000 1.053 141 V CA 2.062 64.204 62.300 -0.265 0.000 1.027 141 V CB -0.727 30.792 31.823 -0.507 0.000 0.646 141 V HN 0.506 nan 8.190 nan 0.000 0.447 142 M N -0.074 119.436 119.600 -0.150 0.000 2.077 142 M HA -0.101 4.379 4.480 0.001 0.000 0.261 142 M C 2.489 178.688 176.300 -0.169 0.000 1.070 142 M CA 2.307 57.535 55.300 -0.121 0.000 1.125 142 M CB -1.498 31.019 32.600 -0.138 0.000 1.339 142 M HN 0.405 nan 8.290 nan 0.000 0.409 143 A N 0.409 123.144 122.820 -0.142 0.000 1.883 143 A HA -0.057 4.263 4.320 0.001 0.000 0.217 143 A C 2.435 179.971 177.584 -0.079 0.000 1.186 143 A CA 2.196 54.180 52.037 -0.089 0.000 0.624 143 A CB -1.541 17.506 19.000 0.078 0.000 0.822 143 A HN 0.526 nan 8.150 nan 0.000 0.444 144 G N -0.105 108.656 108.800 -0.066 0.000 2.459 144 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 144 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 144 G C 2.058 176.912 174.900 -0.077 0.000 1.183 144 G CA 2.176 47.238 45.100 -0.063 0.000 0.776 144 G HN 0.879 nan 8.290 nan 0.000 0.552 145 S N 0.808 116.456 115.700 -0.087 0.000 2.348 145 S HA -0.060 4.411 4.470 0.001 0.000 0.221 145 S C 2.384 176.887 174.600 -0.162 0.000 1.033 145 S CA 1.330 59.487 58.200 -0.072 0.000 1.010 145 S CB -0.509 62.706 63.200 0.025 0.000 0.891 145 S HN 0.308 nan 8.310 nan 0.000 0.442 146 I N 3.043 123.440 120.570 -0.288 0.000 2.179 146 I HA -0.188 3.983 4.170 0.001 0.000 0.242 146 I C 3.052 179.018 176.117 -0.252 0.000 1.088 146 I CA 1.434 62.463 61.300 -0.452 0.000 1.357 146 I CB -0.773 36.784 38.000 -0.738 0.000 1.051 146 I HN 0.566 nan 8.210 nan 0.000 0.409 147 S N 0.789 116.391 115.700 -0.164 0.000 2.444 147 S HA -0.192 4.278 4.470 0.001 0.000 0.244 147 S C 1.784 176.358 174.600 -0.044 0.000 1.025 147 S CA 1.567 59.729 58.200 -0.064 0.000 0.995 147 S CB -0.905 62.273 63.200 -0.035 0.000 0.781 147 S HN 0.556 nan 8.310 nan 0.000 0.496 148 G N 0.092 108.852 108.800 -0.065 0.000 3.324 148 G HA2 0.473 4.434 3.960 0.001 0.000 0.251 148 G HA3 0.473 4.434 3.960 0.001 0.000 0.251 148 G C 0.171 175.044 174.900 -0.045 0.000 1.072 148 G CA -0.540 44.534 45.100 -0.042 0.000 0.787 148 G HN 0.437 nan 8.290 nan 0.000 0.537 149 L N 1.875 123.052 121.223 -0.077 0.000 2.453 149 L HA 0.310 4.650 4.340 0.001 0.000 0.261 149 L C 1.171 178.024 176.870 -0.028 0.000 1.179 149 L CA -0.620 54.180 54.840 -0.066 0.000 0.813 149 L CB 1.023 42.998 42.059 -0.140 0.000 1.110 149 L HN 0.208 nan 8.230 nan 0.000 0.466 150 S N -1.169 114.524 115.700 -0.012 0.000 2.579 150 S HA 0.011 4.482 4.470 0.001 0.000 0.275 150 S C 1.248 175.853 174.600 0.007 0.000 1.345 150 S CA -0.197 58.003 58.200 0.001 0.000 1.031 150 S CB 0.944 64.148 63.200 0.006 0.000 0.892 150 S HN 0.777 nan 8.310 nan 0.000 0.529 151 T N -0.119 114.440 114.554 0.010 0.000 2.778 151 T HA -0.175 4.176 4.350 0.001 0.000 0.269 151 T C 1.659 176.368 174.700 0.015 0.000 1.050 151 T CA 1.962 64.070 62.100 0.013 0.000 1.137 151 T CB -1.348 67.522 68.868 0.003 0.000 0.860 151 T HN 0.707 nan 8.240 nan 0.000 0.468 152 T N 2.047 116.610 114.554 0.014 0.000 2.770 152 T HA 0.190 4.540 4.350 0.001 0.000 0.263 152 T C 1.998 176.714 174.700 0.026 0.000 1.039 152 T CA 1.001 63.111 62.100 0.016 0.000 1.142 152 T CB -0.355 68.522 68.868 0.016 0.000 0.868 152 T HN 0.390 nan 8.240 nan 0.000 0.435 153 I N 0.754 121.340 120.570 0.026 0.000 2.315 153 I HA -0.133 4.038 4.170 0.001 0.000 0.248 153 I C 2.542 178.672 176.117 0.021 0.000 1.117 153 I CA 1.162 62.481 61.300 0.032 0.000 1.404 153 I CB -0.312 37.706 38.000 0.029 0.000 1.071 153 I HN 0.187 nan 8.210 nan 0.000 0.419 154 K N 0.945 121.362 120.400 0.028 0.000 2.009 154 K HA -0.211 4.109 4.320 0.001 0.000 0.210 154 K C 1.820 178.517 176.600 0.161 0.000 1.049 154 K CA 1.964 58.329 56.287 0.130 0.000 0.929 154 K CB -0.404 32.209 32.500 0.188 0.000 0.714 154 K HN 0.232 nan 8.250 nan 0.000 0.440 155 N N 0.790 119.531 118.700 0.068 0.000 2.322 155 N HA -0.217 4.524 4.740 0.001 0.000 0.189 155 N C 1.688 177.223 175.510 0.041 0.000 1.012 155 N CA 1.104 54.171 53.050 0.028 0.000 0.880 155 N CB 0.072 38.564 38.487 0.008 0.000 0.967 155 N HN 0.236 nan 8.380 nan 0.000 0.439 156 Q N -0.288 119.550 119.800 0.064 0.000 2.354 156 Q HA 0.125 4.466 4.340 0.001 0.000 0.203 156 Q C -0.321 175.739 176.000 0.100 0.000 0.933 156 Q CA 0.175 56.017 55.803 0.065 0.000 0.901 156 Q CB 0.446 29.225 28.738 0.067 0.000 1.007 156 Q HN 0.365 nan 8.270 nan 0.000 0.495 157 I N 2.203 122.861 120.570 0.147 0.000 2.294 157 I HA -0.008 4.163 4.170 0.001 0.000 0.295 157 I C 0.895 177.149 176.117 0.229 0.000 1.098 157 I CA -0.100 61.323 61.300 0.205 0.000 1.277 157 I CB 0.838 38.941 38.000 0.171 0.000 1.434 157 I HN -0.105 nan 8.210 nan 0.000 0.498 158 K N 4.293 124.778 120.400 0.142 0.000 2.228 158 K HA 0.179 4.500 4.320 0.001 0.000 0.202 158 K C 0.854 177.498 176.600 0.074 0.000 1.051 158 K CA 0.208 56.535 56.287 0.066 0.000 0.960 158 K CB 0.299 32.801 32.500 0.005 0.000 0.743 158 K HN 0.725 nan 8.250 nan 0.000 0.458 159 G N 0.501 109.402 108.800 0.169 0.000 2.753 159 G HA2 0.459 4.420 3.960 0.001 0.000 0.295 159 G HA3 0.459 4.420 3.960 0.001 0.000 0.295 159 G C -1.509 173.614 174.900 0.372 0.000 1.437 159 G CA -0.443 44.806 45.100 0.247 0.000 1.094 159 G HN -0.116 nan 8.290 nan 0.000 0.540 160 V N 1.654 121.834 119.914 0.444 0.000 2.588 160 V HA 0.731 4.852 4.120 0.001 0.000 0.304 160 V C 0.034 176.215 176.094 0.144 0.000 1.042 160 V CA -0.848 61.607 62.300 0.258 0.000 0.877 160 V CB 1.774 33.657 31.823 0.099 0.000 0.996 160 V HN 1.096 nan 8.190 nan 0.000 0.425 161 V N 3.567 123.527 119.914 0.077 0.000 2.487 161 V HA 0.730 4.851 4.120 0.001 0.000 0.298 161 V C -0.835 175.078 176.094 -0.301 0.000 1.028 161 V CA -0.658 61.561 62.300 -0.134 0.000 0.860 161 V CB 1.636 33.447 31.823 -0.020 0.000 0.991 161 V HN 0.661 nan 8.190 nan 0.000 0.427 162 L N 5.314 126.246 121.223 -0.485 0.000 2.343 162 L HA 0.607 4.948 4.340 0.001 0.000 0.278 162 L C -1.143 175.456 176.870 -0.453 0.000 0.996 162 L CA -0.213 54.368 54.840 -0.430 0.000 0.831 162 L CB 1.593 43.312 42.059 -0.566 0.000 1.232 162 L HN 0.585 nan 8.230 nan 0.000 0.413 163 F N 1.215 121.185 119.950 0.033 0.000 2.391 163 F HA 0.504 5.032 4.527 0.001 0.000 0.359 163 F C 1.216 176.944 175.800 -0.120 0.000 1.122 163 F CA -0.747 57.110 58.000 -0.238 0.000 1.120 163 F CB 1.493 40.360 39.000 -0.221 0.000 1.142 163 F HN 0.692 nan 8.300 nan 0.000 0.483 164 G N 2.426 111.099 108.800 -0.210 0.000 2.351 164 G HA2 -0.330 3.631 3.960 0.001 0.000 0.297 164 G HA3 -0.330 3.631 3.960 0.001 0.000 0.297 164 G C -0.419 174.591 174.900 0.183 0.000 1.054 164 G CA -0.711 44.490 45.100 0.168 0.000 1.123 164 G HN 0.653 nan 8.290 nan 0.000 0.512 165 Y N 1.952 122.221 120.300 -0.051 0.000 2.828 165 Y HA 0.183 4.734 4.550 0.002 0.000 0.359 165 Y C 2.104 177.951 175.900 -0.089 0.000 1.258 165 Y CA 0.441 58.492 58.100 -0.081 0.000 1.652 165 Y CB 0.006 38.391 38.460 -0.125 0.000 1.232 165 Y HN 0.572 nan 8.280 nan 0.000 0.513 166 T N 1.040 115.670 114.554 0.127 0.000 3.007 166 T HA -0.062 4.289 4.350 0.001 0.000 0.270 166 T C 1.153 175.710 174.700 -0.238 0.000 1.107 166 T CA 0.896 62.953 62.100 -0.072 0.000 1.118 166 T CB 0.075 68.904 68.868 -0.066 0.000 0.889 166 T HN 0.350 nan 8.240 nan 0.000 0.506 167 K N 0.901 121.014 120.400 -0.479 0.000 2.373 167 K HA 0.297 4.617 4.320 0.001 0.000 0.202 167 K C 1.564 177.501 176.600 -1.105 0.000 1.025 167 K CA -0.101 55.770 56.287 -0.693 0.000 1.115 167 K CB -0.234 31.999 32.500 -0.446 0.000 0.858 167 K HN 0.310 nan 8.250 nan 0.000 0.525 168 N N 1.868 119.820 118.700 -1.246 0.000 2.073 168 N HA -0.235 4.506 4.740 0.001 0.000 0.199 168 N C 1.538 176.800 175.510 -0.414 0.000 1.023 168 N CA 1.451 54.072 53.050 -0.715 0.000 0.880 168 N CB -0.124 38.143 38.487 -0.367 0.000 1.052 168 N HN 0.124 nan 8.380 nan 0.000 0.449 169 L N 1.105 122.130 121.223 -0.329 0.000 1.973 169 L HA -0.094 4.246 4.340 0.001 0.000 0.208 169 L C 2.459 179.231 176.870 -0.163 0.000 1.073 169 L CA 1.978 56.707 54.840 -0.185 0.000 0.746 169 L CB -1.515 40.477 42.059 -0.112 0.000 0.891 169 L HN 0.426 nan 8.230 nan 0.000 0.433 170 Q N -0.832 118.859 119.800 -0.182 0.000 2.096 170 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 170 Q C 1.188 177.111 176.000 -0.129 0.000 0.982 170 Q CA 1.991 57.714 55.803 -0.133 0.000 0.850 170 Q CB -0.121 28.540 28.738 -0.127 0.000 0.901 170 Q HN 0.504 nan 8.270 nan 0.000 0.422 171 N N 0.209 118.791 118.700 -0.197 0.000 2.370 171 N HA 0.041 4.782 4.740 0.001 0.000 0.198 171 N C -0.345 175.115 175.510 -0.084 0.000 1.156 171 N CA 0.124 53.097 53.050 -0.127 0.000 0.839 171 N CB 0.335 38.753 38.487 -0.115 0.000 0.989 171 N HN 0.232 nan 8.380 nan 0.000 0.468 172 L N -0.384 120.779 121.223 -0.101 0.000 3.717 172 L HA -0.247 4.094 4.340 0.001 0.000 0.414 172 L C 1.184 178.034 176.870 -0.034 0.000 1.228 172 L CA 1.214 56.020 54.840 -0.056 0.000 0.918 172 L CB -2.091 39.951 42.059 -0.028 0.000 1.865 172 L HN 0.464 nan 8.230 nan 0.000 0.922 173 G N -0.376 108.393 108.800 -0.051 0.000 2.179 173 G HA2 -0.360 3.601 3.960 0.001 0.000 0.260 173 G HA3 -0.360 3.601 3.960 0.001 0.000 0.260 173 G C 0.497 175.461 174.900 0.106 0.000 0.977 173 G CA 1.086 46.196 45.100 0.016 0.000 0.641 173 G HN 0.867 nan 8.290 nan 0.000 0.533 174 R N -0.925 119.656 120.500 0.136 0.000 2.930 174 R HA 0.835 5.176 4.340 0.001 0.000 0.257 174 R C -0.474 175.958 176.300 0.220 0.000 1.107 174 R CA -1.287 54.898 56.100 0.141 0.000 0.999 174 R CB 1.145 31.489 30.300 0.073 0.000 1.209 174 R HN 0.132 nan 8.270 nan 0.000 0.486 175 I N 2.107 122.768 120.570 0.151 0.000 2.325 175 I HA 0.288 4.459 4.170 0.001 0.000 0.291 175 I C -2.047 174.145 176.117 0.126 0.000 1.019 175 I CA -2.578 58.799 61.300 0.127 0.000 1.302 175 I CB 1.651 39.681 38.000 0.049 0.000 1.401 175 I HN 0.400 nan 8.210 nan 0.000 0.485 176 P HA 0.038 nan 4.420 nan 0.000 0.266 176 P C -0.347 177.000 177.300 0.078 0.000 1.195 176 P CA 0.164 63.301 63.100 0.063 0.000 0.768 176 P CB 0.249 31.969 31.700 0.033 0.000 0.838 177 N N -0.837 117.904 118.700 0.069 0.000 2.714 177 N HA -0.245 4.496 4.740 0.001 0.000 0.250 177 N C -0.577 175.025 175.510 0.153 0.000 1.117 177 N CA 1.106 54.200 53.050 0.074 0.000 0.719 177 N CB -1.852 36.664 38.487 0.049 0.000 1.081 177 N HN 0.417 nan 8.380 nan 0.000 0.557 178 F N 1.174 121.102 119.950 -0.037 0.000 2.581 178 F HA 0.262 4.790 4.527 0.001 0.000 0.311 178 F C -0.397 175.386 175.800 -0.029 0.000 1.113 178 F CA -1.054 56.919 58.000 -0.044 0.000 0.935 178 F CB 1.219 40.181 39.000 -0.063 0.000 1.232 178 F HN -0.088 nan 8.300 nan 0.000 0.445 179 E N 2.580 122.386 120.200 -0.657 0.000 2.344 179 E HA 0.092 4.443 4.350 0.001 0.000 0.270 179 E C 0.836 177.293 176.600 -0.239 0.000 1.021 179 E CA 0.580 56.745 56.400 -0.391 0.000 0.887 179 E CB 1.102 30.547 29.700 -0.425 0.000 0.997 179 E HN 0.790 nan 8.360 nan 0.000 0.429 180 T N -0.194 114.304 114.554 -0.093 0.000 2.833 180 T HA -0.202 4.148 4.350 0.001 0.000 0.269 180 T C 1.860 176.564 174.700 0.006 0.000 1.054 180 T CA 1.507 63.594 62.100 -0.022 0.000 1.135 180 T CB -0.262 68.597 68.868 -0.014 0.000 0.869 180 T HN 0.438 nan 8.240 nan 0.000 0.466 181 S N 0.624 116.318 115.700 -0.011 0.000 2.515 181 S HA 0.109 4.579 4.470 0.001 0.000 0.231 181 S C 1.804 176.481 174.600 0.129 0.000 0.987 181 S CA 0.316 58.547 58.200 0.051 0.000 0.936 181 S CB -0.378 62.819 63.200 -0.005 0.000 0.766 181 S HN 0.623 nan 8.310 nan 0.000 0.528 182 K N 0.782 121.223 120.400 0.069 0.000 2.367 182 K HA 0.172 4.493 4.320 0.001 0.000 0.194 182 K C -0.425 176.441 176.600 0.443 0.000 1.027 182 K CA 0.266 56.645 56.287 0.154 0.000 1.075 182 K CB 0.600 33.009 32.500 -0.151 0.000 0.845 182 K HN 0.317 nan 8.250 nan 0.000 0.529 183 T N 0.576 115.315 114.554 0.307 0.000 2.807 183 T HA 0.320 4.671 4.350 0.001 0.000 0.279 183 T C -1.100 173.488 174.700 -0.186 0.000 0.993 183 T CA -0.697 61.484 62.100 0.136 0.000 0.970 183 T CB 2.069 71.001 68.868 0.107 0.000 0.950 183 T HN -0.130 nan 8.240 nan 0.000 0.441 184 E N 2.182 122.066 120.200 -0.525 0.000 2.216 184 E HA 0.517 4.867 4.350 0.001 0.000 0.260 184 E C -1.247 174.835 176.600 -0.863 0.000 0.880 184 E CA -0.541 55.338 56.400 -0.868 0.000 0.765 184 E CB 1.194 29.999 29.700 -1.492 0.000 1.174 184 E HN 0.378 nan 8.360 nan 0.000 0.417 185 V N 5.482 124.960 119.914 -0.726 0.000 2.407 185 V HA 0.289 4.410 4.120 0.001 0.000 0.278 185 V C -0.742 174.877 176.094 -0.791 0.000 1.037 185 V CA -0.446 61.488 62.300 -0.610 0.000 0.900 185 V CB 0.602 32.270 31.823 -0.257 0.000 0.983 185 V HN 0.616 nan 8.190 nan 0.000 0.459 186 Y N 3.223 123.338 120.300 -0.309 0.000 2.491 186 Y HA 0.478 5.029 4.550 0.001 0.000 0.334 186 Y C 0.368 176.189 175.900 -0.133 0.000 0.969 186 Y CA -0.395 57.586 58.100 -0.199 0.000 1.241 186 Y CB 1.306 39.635 38.460 -0.219 0.000 1.105 186 Y HN 0.527 nan 8.280 nan 0.000 0.503 187 c N 2.990 121.684 118.600 0.156 0.000 2.529 187 c HA 0.440 5.011 4.570 0.001 0.000 0.329 187 c C -0.264 174.049 174.090 0.372 0.000 1.194 187 c CA -0.663 55.808 56.329 0.237 0.000 1.779 187 c CB 1.505 44.042 42.510 0.045 0.000 2.322 187 c HN 0.798 nan 8.230 nan 0.000 0.500 188 D N 0.607 121.235 120.400 0.380 0.000 2.419 188 D HA 0.403 5.043 4.640 0.001 0.000 0.234 188 D C 0.699 177.148 176.300 0.248 0.000 1.014 188 D CA -0.405 53.731 54.000 0.227 0.000 0.919 188 D CB 1.499 42.324 40.800 0.042 0.000 1.366 188 D HN 0.586 nan 8.370 nan 0.000 0.490 189 I N -0.124 120.561 120.570 0.193 0.000 2.761 189 I HA 0.066 4.236 4.170 0.001 0.000 0.261 189 I C 1.713 177.912 176.117 0.136 0.000 1.198 189 I CA 0.435 61.855 61.300 0.199 0.000 1.482 189 I CB -0.160 37.894 38.000 0.089 0.000 1.100 189 I HN 0.189 nan 8.210 nan 0.000 0.445 190 A N 0.069 122.943 122.820 0.090 0.000 2.307 190 A HA 0.058 4.379 4.320 0.001 0.000 0.218 190 A C 0.537 178.165 177.584 0.074 0.000 1.228 190 A CA 0.080 52.144 52.037 0.045 0.000 0.857 190 A CB -0.332 18.658 19.000 -0.017 0.000 0.897 190 A HN 0.344 nan 8.150 nan 0.000 0.495 191 D N 0.262 120.761 120.400 0.164 0.000 2.443 191 D HA 0.548 5.189 4.640 0.001 0.000 0.221 191 D C 1.151 177.598 176.300 0.246 0.000 1.097 191 D CA 0.417 54.525 54.000 0.182 0.000 0.865 191 D CB 1.410 42.347 40.800 0.229 0.000 1.034 191 D HN 0.099 nan 8.370 nan 0.000 0.511 192 A N 3.330 126.261 122.820 0.184 0.000 1.978 192 A HA -0.159 4.162 4.320 0.001 0.000 0.220 192 A C 2.228 179.898 177.584 0.142 0.000 1.170 192 A CA 1.808 53.959 52.037 0.191 0.000 0.636 192 A CB -0.636 18.436 19.000 0.121 0.000 0.810 192 A HN 0.592 nan 8.150 nan 0.000 0.448 193 V N -2.794 117.164 119.914 0.075 0.000 2.594 193 V HA -0.251 3.869 4.120 0.001 0.000 0.253 193 V C 2.123 178.177 176.094 -0.067 0.000 1.069 193 V CA 2.044 64.341 62.300 -0.006 0.000 1.082 193 V CB -1.764 30.054 31.823 -0.009 0.000 0.680 193 V HN 0.528 nan 8.190 nan 0.000 0.469 194 c N -0.031 118.505 118.600 -0.106 0.000 2.437 194 c HA 0.098 4.668 4.570 0.001 0.000 0.283 194 c C 1.654 175.350 174.090 -0.656 0.000 1.424 194 c CA 0.669 56.761 56.329 -0.394 0.000 1.782 194 c CB -1.634 40.569 42.510 -0.512 0.000 1.833 194 c HN 0.770 nan 8.230 nan 0.000 0.532 195 Y N -0.680 119.610 120.300 -0.017 0.000 2.716 195 Y HA 0.432 4.982 4.550 0.001 0.000 0.260 195 Y C 1.522 177.401 175.900 -0.035 0.000 1.141 195 Y CA 0.453 58.538 58.100 -0.024 0.000 1.168 195 Y CB -0.047 38.411 38.460 -0.003 0.000 1.189 195 Y HN 0.205 nan 8.280 nan 0.000 0.549 196 G N 0.195 109.000 108.800 0.008 0.000 2.232 196 G HA2 -0.289 3.672 3.960 0.001 0.000 0.226 196 G HA3 -0.289 3.672 3.960 0.001 0.000 0.226 196 G C 0.407 175.288 174.900 -0.031 0.000 0.996 196 G CA 0.191 45.276 45.100 -0.024 0.000 0.626 196 G HN 0.483 nan 8.290 nan 0.000 0.509 197 T N -1.754 112.803 114.554 0.005 0.000 2.949 197 T HA 0.783 5.133 4.350 0.001 0.000 0.287 197 T C 0.452 175.106 174.700 -0.076 0.000 1.034 197 T CA -0.583 61.525 62.100 0.012 0.000 1.018 197 T CB 1.927 70.861 68.868 0.109 0.000 1.135 197 T HN 0.338 nan 8.240 nan 0.000 0.532 198 L N -0.415 120.726 121.223 -0.137 0.000 3.217 198 L HA 0.452 4.792 4.340 0.001 0.000 0.288 198 L C 0.838 177.531 176.870 -0.296 0.000 1.202 198 L CA 0.011 54.633 54.840 -0.364 0.000 1.027 198 L CB -0.926 40.587 42.059 -0.911 0.000 1.427 198 L HN 0.727 nan 8.230 nan 0.000 0.600 199 F N -0.416 119.579 119.950 0.075 0.000 2.374 199 F HA 0.222 4.750 4.527 0.001 0.000 0.291 199 F C 1.220 177.066 175.800 0.076 0.000 1.084 199 F CA 0.428 58.493 58.000 0.109 0.000 1.413 199 F CB 0.900 39.972 39.000 0.120 0.000 1.099 199 F HN -0.194 nan 8.300 nan 0.000 0.534 200 I N 2.254 122.946 120.570 0.203 0.000 2.354 200 I HA 0.340 4.511 4.170 0.001 0.000 0.286 200 I C -1.364 174.808 176.117 0.092 0.000 1.007 200 I CA -0.569 60.811 61.300 0.134 0.000 1.167 200 I CB 0.471 38.541 38.000 0.116 0.000 1.320 200 I HN -0.184 nan 8.210 nan 0.000 0.458 201 L N 9.050 130.319 121.223 0.077 0.000 2.358 201 L HA 0.639 4.979 4.340 0.001 0.000 0.268 201 L C -1.901 174.998 176.870 0.048 0.000 1.032 201 L CA -1.934 52.945 54.840 0.064 0.000 0.805 201 L CB -0.070 42.025 42.059 0.061 0.000 1.253 201 L HN 0.459 nan 8.230 nan 0.000 0.452 202 P HA 0.072 nan 4.420 nan 0.000 0.266 202 P C -0.145 177.125 177.300 -0.050 0.000 1.193 202 P CA -0.071 62.999 63.100 -0.050 0.000 0.770 202 P CB 0.492 32.148 31.700 -0.074 0.000 0.836 203 A N 2.307 125.058 122.820 -0.116 0.000 2.209 203 A HA -0.015 4.305 4.320 0.001 0.000 0.212 203 A C 0.836 178.497 177.584 0.128 0.000 1.158 203 A CA 1.044 53.095 52.037 0.023 0.000 0.742 203 A CB -0.904 18.157 19.000 0.102 0.000 0.790 203 A HN 0.797 nan 8.150 nan 0.000 0.472 204 H N -5.331 113.784 119.070 0.075 0.000 2.849 204 H HA 0.256 4.812 4.556 0.001 0.000 0.271 204 H C -1.220 174.200 175.328 0.153 0.000 1.461 204 H CA -1.234 54.878 56.048 0.106 0.000 1.146 204 H CB -0.270 29.535 29.762 0.071 0.000 1.834 204 H HN 0.006 nan 8.280 nan 0.000 0.555 205 F N 1.909 121.967 119.950 0.180 0.000 2.506 205 F HA 0.237 4.764 4.527 0.001 0.000 0.371 205 F C 0.495 176.289 175.800 -0.012 0.000 1.078 205 F CA -0.514 57.532 58.000 0.077 0.000 1.195 205 F CB 0.199 39.223 39.000 0.040 0.000 1.099 205 F HN 0.440 nan 8.300 nan 0.000 0.548 206 L N 6.506 127.277 121.223 -0.753 0.000 2.640 206 L HA 0.060 4.401 4.340 0.001 0.000 0.230 206 L C -0.191 175.996 176.870 -1.138 0.000 1.123 206 L CA 0.169 54.474 54.840 -0.891 0.000 0.900 206 L CB -0.143 41.294 42.059 -1.037 0.000 1.146 206 L HN 0.624 nan 8.230 nan 0.000 0.484 207 Y N -1.790 117.840 120.300 -1.116 0.000 2.719 207 Y HA 0.174 4.724 4.550 0.001 0.000 0.251 207 Y C 1.764 177.184 175.900 -0.800 0.000 1.159 207 Y CA -0.645 56.965 58.100 -0.818 0.000 1.166 207 Y CB 0.058 38.146 38.460 -0.621 0.000 1.219 207 Y HN -0.010 nan 8.280 nan 0.000 0.551 208 Q N 1.499 120.938 119.800 -0.602 0.000 1.998 208 Q HA -0.218 4.123 4.340 0.001 0.000 0.209 208 Q C 2.373 178.340 176.000 -0.054 0.000 1.002 208 Q CA 3.341 59.105 55.803 -0.066 0.000 0.858 208 Q CB -0.522 28.230 28.738 0.023 0.000 0.932 208 Q HN 0.500 nan 8.270 nan 0.000 0.416 209 T N -2.379 112.132 114.554 -0.072 0.000 2.985 209 T HA -0.069 4.282 4.350 0.001 0.000 0.266 209 T C 1.410 176.074 174.700 -0.060 0.000 1.076 209 T CA 1.026 63.099 62.100 -0.044 0.000 1.135 209 T CB -0.381 68.471 68.868 -0.026 0.000 0.890 209 T HN 0.207 nan 8.240 nan 0.000 0.480 210 D N 2.181 122.532 120.400 -0.081 0.000 2.116 210 D HA -0.058 4.583 4.640 0.001 0.000 0.193 210 D C 2.315 178.514 176.300 -0.168 0.000 0.998 210 D CA 1.800 55.702 54.000 -0.164 0.000 0.836 210 D CB -0.557 40.193 40.800 -0.082 0.000 0.951 210 D HN 0.613 nan 8.370 nan 0.000 0.449 211 A N 0.015 122.742 122.820 -0.155 0.000 2.072 211 A HA 0.246 4.566 4.320 0.001 0.000 0.216 211 A C 2.108 179.639 177.584 -0.088 0.000 1.156 211 A CA 1.422 53.340 52.037 -0.197 0.000 0.701 211 A CB -0.079 18.602 19.000 -0.532 0.000 0.816 211 A HN 0.220 nan 8.150 nan 0.000 0.458 212 A N -1.103 121.679 122.820 -0.065 0.000 2.030 212 A HA 0.357 4.677 4.320 0.001 0.000 0.215 212 A C 1.783 179.353 177.584 -0.024 0.000 1.164 212 A CA 1.557 53.568 52.037 -0.042 0.000 0.697 212 A CB -0.019 18.963 19.000 -0.031 0.000 0.827 212 A HN 0.346 nan 8.150 nan 0.000 0.457 213 V N -1.884 118.020 119.914 -0.017 0.000 3.054 213 V HA 0.196 4.317 4.120 0.001 0.000 0.227 213 V C 2.667 178.781 176.094 0.033 0.000 1.252 213 V CA 0.704 63.007 62.300 0.005 0.000 1.279 213 V CB -0.862 30.965 31.823 0.006 0.000 1.118 213 V HN 0.403 nan 8.190 nan 0.000 0.504 214 A N 0.880 123.712 122.820 0.020 0.000 1.851 214 A HA -0.153 4.167 4.320 0.001 0.000 0.216 214 A C 2.373 180.046 177.584 0.149 0.000 1.195 214 A CA 2.846 54.932 52.037 0.081 0.000 0.622 214 A CB -1.142 17.895 19.000 0.062 0.000 0.831 214 A HN 0.668 nan 8.150 nan 0.000 0.444 215 A N 0.125 122.987 122.820 0.069 0.000 1.873 215 A HA -0.103 4.218 4.320 0.001 0.000 0.218 215 A C 0.331 178.059 177.584 0.241 0.000 1.193 215 A CA 2.152 54.314 52.037 0.208 0.000 0.629 215 A CB -1.894 17.256 19.000 0.250 0.000 0.826 215 A HN 0.463 nan 8.150 nan 0.000 0.447 216 P HA -0.168 nan 4.420 nan 0.000 0.215 216 P C 1.808 179.179 177.300 0.119 0.000 1.153 216 P CA 1.157 64.317 63.100 0.100 0.000 0.853 216 P CB -0.168 31.552 31.700 0.033 0.000 0.788 217 R N -0.943 119.633 120.500 0.127 0.000 2.080 217 R HA -0.169 4.172 4.340 0.001 0.000 0.236 217 R C 2.242 178.647 176.300 0.174 0.000 1.137 217 R CA 1.752 57.925 56.100 0.122 0.000 0.943 217 R CB -1.310 29.063 30.300 0.122 0.000 0.846 217 R HN 0.213 nan 8.270 nan 0.000 0.431 218 F N 1.130 121.133 119.950 0.087 0.000 2.186 218 F HA -0.127 4.400 4.527 0.001 0.000 0.299 218 F C 2.037 177.891 175.800 0.090 0.000 1.090 218 F CA 1.148 59.203 58.000 0.091 0.000 1.307 218 F CB -0.161 38.912 39.000 0.122 0.000 1.019 218 F HN -0.040 nan 8.300 nan 0.000 0.489 219 L N 0.070 121.424 121.223 0.218 0.000 2.027 219 L HA -0.224 4.116 4.340 0.001 0.000 0.206 219 L C 2.655 179.542 176.870 0.029 0.000 1.074 219 L CA 1.810 56.706 54.840 0.094 0.000 0.745 219 L CB -0.976 41.196 42.059 0.188 0.000 0.898 219 L HN 0.266 nan 8.230 nan 0.000 0.433 220 Q N 0.123 119.977 119.800 0.090 0.000 2.096 220 Q HA -0.239 4.101 4.340 0.001 0.000 0.204 220 Q C 2.218 178.241 176.000 0.038 0.000 0.982 220 Q CA 1.891 57.764 55.803 0.116 0.000 0.850 220 Q CB -0.063 28.703 28.738 0.047 0.000 0.901 220 Q HN 0.519 nan 8.270 nan 0.000 0.422 221 A N 0.477 123.281 122.820 -0.027 0.000 1.972 221 A HA -0.135 4.186 4.320 0.001 0.000 0.219 221 A C 1.981 179.485 177.584 -0.133 0.000 1.169 221 A CA 1.080 53.076 52.037 -0.069 0.000 0.635 221 A CB -0.254 18.706 19.000 -0.067 0.000 0.810 221 A HN 0.193 nan 8.150 nan 0.000 0.446 222 R N -0.590 119.773 120.500 -0.229 0.000 2.173 222 R HA 0.221 4.561 4.340 0.001 0.000 0.208 222 R C 1.843 178.076 176.300 -0.112 0.000 1.035 222 R CA 0.653 56.608 56.100 -0.240 0.000 1.004 222 R CB -0.780 29.275 30.300 -0.407 0.000 0.917 222 R HN 0.639 nan 8.270 nan 0.000 0.462 223 I N 0.042 120.579 120.570 -0.056 0.000 2.163 223 I HA -0.114 4.056 4.170 0.001 0.000 0.240 223 I C 1.213 177.323 176.117 -0.012 0.000 1.081 223 I CA 1.254 62.539 61.300 -0.025 0.000 1.353 223 I CB -0.496 37.507 38.000 0.007 0.000 1.054 223 I HN 0.300 nan 8.210 nan 0.000 0.407 224 G N 0.000 108.813 108.800 0.022 0.000 5.446 224 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 224 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 224 G CA 0.000 45.112 45.100 0.020 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925