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 2j6p_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYTYIKPEEL VELLDNPDSL VKAAVIDCRD SDRDCGFIVN SINMPTISCT DATA SEQUENCE EEMYEKLAKT LFEEKKELAV FHCAQSLVRA PKGANRFALA QKKLGYVLPA DATA SEQUENCE VYVLRGGWEA FYHMYGDVRP DLMYVKLGPE QKLISEEDLN SAVDH 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.393 175.510 -0.195 0.000 1.280 3 N CA 0.000 52.877 53.050 -0.288 0.000 0.885 3 N CB 0.000 38.367 38.487 -0.201 0.000 1.341 4 Y N -1.254 118.929 120.300 -0.195 0.000 2.670 4 Y HA 0.716 5.266 4.550 0.000 0.000 0.334 4 Y C -0.531 175.228 175.900 -0.235 0.000 1.185 4 Y CA -0.890 57.052 58.100 -0.264 0.000 1.053 4 Y CB 0.777 39.056 38.460 -0.301 0.000 1.298 4 Y HN 0.332 nan 8.280 nan 0.000 0.459 5 T N -2.505 112.024 114.554 -0.042 0.000 2.910 5 T HA 0.618 4.968 4.350 0.000 0.000 0.287 5 T C -1.374 173.447 174.700 0.202 0.000 1.050 5 T CA -0.905 61.247 62.100 0.086 0.000 1.011 5 T CB 1.465 70.405 68.868 0.119 0.000 1.195 5 T HN 0.564 nan 8.240 nan 0.000 0.540 6 Y N 0.045 120.533 120.300 0.313 0.000 2.320 6 Y HA 0.646 5.196 4.550 -0.000 0.000 0.324 6 Y C 0.351 176.426 175.900 0.292 0.000 1.190 6 Y CA -0.981 57.297 58.100 0.297 0.000 1.215 6 Y CB 1.086 39.675 38.460 0.216 0.000 1.221 6 Y HN 0.642 nan 8.280 nan 0.000 0.486 7 I N 2.568 123.374 120.570 0.392 0.000 2.646 7 I HA 0.428 4.598 4.170 0.000 0.000 0.299 7 I C -1.195 175.051 176.117 0.214 0.000 1.036 7 I CA -0.908 60.531 61.300 0.232 0.000 1.074 7 I CB 1.487 39.534 38.000 0.078 0.000 1.258 7 I HN 0.604 nan 8.210 nan 0.000 0.430 8 K N 6.757 127.256 120.400 0.164 0.000 2.090 8 K HA 0.385 4.705 4.320 0.000 0.000 0.250 8 K C -2.004 174.704 176.600 0.180 0.000 1.004 8 K CA -1.387 54.999 56.287 0.166 0.000 0.919 8 K CB 0.519 33.100 32.500 0.134 0.000 1.045 8 K HN 0.354 nan 8.250 nan 0.000 0.471 9 P HA -0.166 nan 4.420 nan 0.000 0.216 9 P C 0.306 177.793 177.300 0.312 0.000 1.150 9 P CA 1.363 64.684 63.100 0.367 0.000 0.837 9 P CB 0.253 32.226 31.700 0.454 0.000 0.786 10 E N 0.046 120.408 120.200 0.270 0.000 2.077 10 E HA -0.180 4.170 4.350 0.000 0.000 0.193 10 E C 1.950 178.612 176.600 0.103 0.000 0.989 10 E CA 1.169 57.701 56.400 0.219 0.000 0.800 10 E CB -0.803 28.999 29.700 0.170 0.000 0.746 10 E HN 0.431 nan 8.360 nan 0.000 0.452 11 E N 0.132 120.386 120.200 0.089 0.000 2.110 11 E HA -0.172 4.178 4.350 0.000 0.000 0.193 11 E C 1.972 178.578 176.600 0.010 0.000 0.988 11 E CA 0.698 57.121 56.400 0.039 0.000 0.804 11 E CB -0.109 29.611 29.700 0.033 0.000 0.745 11 E HN 0.112 nan 8.360 nan 0.000 0.458 12 L N 0.732 121.977 121.223 0.038 0.000 2.056 12 L HA -0.133 4.207 4.340 0.000 0.000 0.207 12 L C 2.190 179.069 176.870 0.015 0.000 1.078 12 L CA 1.292 56.139 54.840 0.012 0.000 0.749 12 L CB -0.276 41.794 42.059 0.019 0.000 0.901 12 L HN -0.069 nan 8.230 nan 0.000 0.433 13 V N -0.139 119.780 119.914 0.008 0.000 2.343 13 V HA -0.309 3.811 4.120 0.000 0.000 0.247 13 V C 2.504 178.560 176.094 -0.064 0.000 1.051 13 V CA 2.000 64.242 62.300 -0.097 0.000 1.036 13 V CB -0.668 30.906 31.823 -0.416 0.000 0.654 13 V HN 0.508 nan 8.190 nan 0.000 0.451 14 E N -0.067 120.110 120.200 -0.039 0.000 2.097 14 E HA -0.251 4.099 4.350 0.000 0.000 0.196 14 E C 2.183 178.768 176.600 -0.025 0.000 1.000 14 E CA 1.520 57.906 56.400 -0.024 0.000 0.804 14 E CB -0.226 29.468 29.700 -0.011 0.000 0.740 14 E HN 0.522 nan 8.360 nan 0.000 0.454 15 L N 0.315 121.520 121.223 -0.030 0.000 2.109 15 L HA -0.127 4.213 4.340 0.000 0.000 0.207 15 L C 2.336 179.192 176.870 -0.024 0.000 1.086 15 L CA 0.607 55.427 54.840 -0.033 0.000 0.760 15 L CB -0.192 41.836 42.059 -0.052 0.000 0.910 15 L HN 0.183 nan 8.230 nan 0.000 0.437 16 L N -0.641 120.571 121.223 -0.019 0.000 2.291 16 L HA -0.139 4.201 4.340 0.000 0.000 0.214 16 L C 1.476 178.344 176.870 -0.005 0.000 1.120 16 L CA 0.728 55.564 54.840 -0.006 0.000 0.799 16 L CB -0.302 41.767 42.059 0.017 0.000 0.925 16 L HN 0.236 nan 8.230 nan 0.000 0.446 17 D N -0.908 119.484 120.400 -0.014 0.000 2.367 17 D HA -0.002 4.638 4.640 0.000 0.000 0.207 17 D C 0.559 176.854 176.300 -0.008 0.000 1.034 17 D CA 0.343 54.336 54.000 -0.012 0.000 0.861 17 D CB 0.150 40.937 40.800 -0.023 0.000 0.943 17 D HN 0.063 nan 8.370 nan 0.000 0.515 18 N N 1.013 119.708 118.700 -0.010 0.000 2.444 18 N HA 0.100 4.840 4.740 0.000 0.000 0.262 18 N C -1.923 173.582 175.510 -0.007 0.000 0.974 18 N CA -1.832 51.213 53.050 -0.008 0.000 0.933 18 N CB 2.324 40.806 38.487 -0.009 0.000 1.137 18 N HN -0.222 nan 8.380 nan 0.000 0.498 19 P HA -0.171 nan 4.420 nan 0.000 0.216 19 P C 0.850 178.145 177.300 -0.009 0.000 1.154 19 P CA 1.115 64.212 63.100 -0.006 0.000 0.865 19 P CB 0.491 32.189 31.700 -0.004 0.000 0.789 20 D N -0.417 119.978 120.400 -0.008 0.000 2.084 20 D HA -0.095 4.545 4.640 0.000 0.000 0.194 20 D C 1.901 178.194 176.300 -0.011 0.000 0.990 20 D CA 1.456 55.451 54.000 -0.009 0.000 0.826 20 D CB -0.126 40.670 40.800 -0.006 0.000 0.971 20 D HN 0.081 nan 8.370 nan 0.000 0.453 21 S N 0.621 116.314 115.700 -0.011 0.000 2.419 21 S HA -0.153 4.317 4.470 0.000 0.000 0.233 21 S C 1.869 176.458 174.600 -0.019 0.000 1.016 21 S CA 0.330 58.521 58.200 -0.015 0.000 0.974 21 S CB -0.146 63.042 63.200 -0.020 0.000 0.786 21 S HN 0.208 nan 8.310 nan 0.000 0.492 22 L N 2.365 123.577 121.223 -0.018 0.000 1.988 22 L HA 0.044 4.384 4.340 0.000 0.000 0.207 22 L C 2.443 179.299 176.870 -0.024 0.000 1.071 22 L CA 1.669 56.497 54.840 -0.020 0.000 0.744 22 L CB -0.905 41.145 42.059 -0.014 0.000 0.893 22 L HN 0.256 nan 8.230 nan 0.000 0.433 23 V N -0.967 118.933 119.914 -0.022 0.000 2.828 23 V HA -0.244 3.876 4.120 0.000 0.000 0.260 23 V C 2.088 178.165 176.094 -0.029 0.000 1.101 23 V CA 1.930 64.214 62.300 -0.027 0.000 1.123 23 V CB -0.763 31.045 31.823 -0.026 0.000 0.704 23 V HN 0.598 nan 8.190 nan 0.000 0.493 24 K N 0.791 121.178 120.400 -0.022 0.000 2.404 24 K HA 0.462 4.782 4.320 0.000 0.000 0.194 24 K C 0.582 177.178 176.600 -0.006 0.000 1.023 24 K CA 0.492 56.770 56.287 -0.015 0.000 1.094 24 K CB 0.394 32.891 32.500 -0.005 0.000 0.841 24 K HN 0.602 nan 8.250 nan 0.000 0.523 25 A N 1.100 123.909 122.820 -0.018 0.000 2.342 25 A HA 0.772 5.092 4.320 0.000 0.000 0.323 25 A C -0.935 176.624 177.584 -0.043 0.000 1.125 25 A CA -0.678 51.347 52.037 -0.021 0.000 0.785 25 A CB 1.286 20.267 19.000 -0.031 0.000 1.221 25 A HN 0.141 nan 8.150 nan 0.000 0.463 26 A N 1.278 124.065 122.820 -0.056 0.000 2.401 26 A HA 0.724 5.044 4.320 0.000 0.000 0.310 26 A C -1.044 176.452 177.584 -0.147 0.000 1.075 26 A CA -0.496 51.475 52.037 -0.110 0.000 0.746 26 A CB 1.505 20.419 19.000 -0.144 0.000 1.277 26 A HN 1.156 nan 8.150 nan 0.000 0.425 27 V N 3.609 123.423 119.914 -0.166 0.000 2.378 27 V HA 0.335 4.455 4.120 0.000 0.000 0.288 27 V C -0.751 175.180 176.094 -0.272 0.000 1.016 27 V CA -0.400 61.809 62.300 -0.152 0.000 0.840 27 V CB 1.231 33.020 31.823 -0.056 0.000 0.994 27 V HN 0.669 nan 8.190 nan 0.000 0.431 28 I N 3.892 124.183 120.570 -0.465 0.000 2.330 28 I HA 0.356 4.526 4.170 0.000 0.000 0.286 28 I C -0.063 175.716 176.117 -0.564 0.000 1.025 28 I CA -0.318 60.581 61.300 -0.668 0.000 1.197 28 I CB 1.247 38.452 38.000 -1.325 0.000 1.358 28 I HN 0.545 nan 8.210 nan 0.000 0.467 29 D N 5.672 125.778 120.400 -0.489 0.000 2.280 29 D HA 0.174 4.814 4.640 0.000 0.000 0.243 29 D C 0.213 176.279 176.300 -0.390 0.000 1.129 29 D CA -0.239 53.370 54.000 -0.652 0.000 0.848 29 D CB 1.343 41.897 40.800 -0.411 0.000 1.107 29 D HN 0.518 nan 8.370 nan 0.000 0.471 30 C N 4.538 123.649 119.300 -0.316 0.000 2.780 30 C HA 0.282 4.742 4.460 0.000 0.000 0.287 30 C C 1.199 176.144 174.990 -0.075 0.000 1.288 30 C CA -0.488 58.463 59.018 -0.111 0.000 1.713 30 C CB -1.345 26.401 27.740 0.010 0.000 1.955 30 C HN 0.443 nan 8.230 nan 0.000 0.613 31 R N 1.727 122.161 120.500 -0.111 0.000 2.726 31 R HA 0.309 4.649 4.340 0.000 0.000 0.272 31 R C 0.547 176.813 176.300 -0.057 0.000 1.097 31 R CA 0.691 56.758 56.100 -0.055 0.000 1.198 31 R CB 0.532 30.806 30.300 -0.043 0.000 1.114 31 R HN 0.584 nan 8.270 nan 0.000 0.550 32 D N -1.438 118.943 120.400 -0.032 0.000 3.040 32 D HA -0.052 4.588 4.640 0.000 0.000 0.221 32 D C 0.853 177.132 176.300 -0.034 0.000 1.515 32 D CA -0.090 53.889 54.000 -0.034 0.000 1.379 32 D CB -0.321 40.471 40.800 -0.014 0.000 0.992 32 D HN 0.355 nan 8.370 nan 0.000 0.234 33 S N -0.357 115.333 115.700 -0.017 0.000 2.558 33 S HA 0.018 4.488 4.470 0.000 0.000 0.217 33 S C 0.676 175.271 174.600 -0.008 0.000 0.975 33 S CA 0.444 58.635 58.200 -0.014 0.000 0.912 33 S CB -0.345 62.853 63.200 -0.004 0.000 0.776 33 S HN 0.448 nan 8.310 nan 0.000 0.526 34 D N 0.443 120.840 120.400 -0.004 0.000 2.368 34 D HA 0.107 4.747 4.640 0.000 0.000 0.218 34 D C 1.592 177.881 176.300 -0.018 0.000 1.112 34 D CA -0.397 53.605 54.000 0.004 0.000 0.834 34 D CB -0.233 40.585 40.800 0.030 0.000 0.953 34 D HN 0.128 nan 8.370 nan 0.000 0.505 35 R N 1.257 121.732 120.500 -0.041 0.000 2.105 35 R HA -0.114 4.226 4.340 0.000 0.000 0.239 35 R C 0.168 176.442 176.300 -0.043 0.000 1.135 35 R CA 1.125 57.181 56.100 -0.074 0.000 0.967 35 R CB -0.219 30.009 30.300 -0.120 0.000 0.861 35 R HN 0.062 nan 8.270 nan 0.000 0.442 36 D N -0.283 120.115 120.400 -0.004 0.000 2.336 36 D HA -0.006 4.634 4.640 0.000 0.000 0.229 36 D C 1.612 177.932 176.300 0.032 0.000 1.061 36 D CA 0.125 54.176 54.000 0.085 0.000 0.875 36 D CB -0.285 40.554 40.800 0.066 0.000 0.904 36 D HN 0.220 nan 8.370 nan 0.000 0.525 37 C N 0.684 119.960 119.300 -0.039 0.000 2.391 37 C HA 0.156 4.616 4.460 0.000 0.000 0.276 37 C C 1.531 176.433 174.990 -0.146 0.000 1.217 37 C CA 0.879 59.860 59.018 -0.062 0.000 1.766 37 C CB -1.004 26.742 27.740 0.009 0.000 2.046 37 C HN 0.489 nan 8.230 nan 0.000 0.475 38 G N -1.061 107.516 108.800 -0.372 0.000 2.376 38 G HA2 0.492 4.452 3.960 0.000 0.000 0.302 38 G HA3 0.492 4.452 3.960 0.000 0.000 0.302 38 G C -1.212 172.972 174.900 -1.194 0.000 1.586 38 G CA -0.328 44.395 45.100 -0.628 0.000 0.907 38 G HN 0.554 nan 8.290 nan 0.000 0.655 39 F N -1.078 118.425 119.950 -0.745 0.000 2.711 39 F HA 0.837 5.364 4.527 0.000 0.000 0.313 39 F C -0.995 174.813 175.800 0.014 0.000 1.141 39 F CA -1.726 55.957 58.000 -0.527 0.000 0.941 39 F CB 0.788 39.618 39.000 -0.284 0.000 1.349 39 F HN 0.440 nan 8.300 nan 0.000 0.464 40 I N 2.289 123.079 120.570 0.365 0.000 2.428 40 I HA 0.373 4.543 4.170 0.000 0.000 0.289 40 I C 0.141 176.380 176.117 0.204 0.000 1.019 40 I CA -0.728 60.754 61.300 0.303 0.000 1.351 40 I CB 1.445 39.536 38.000 0.152 0.000 1.412 40 I HN 0.637 nan 8.210 nan 0.000 0.513 41 V N 7.672 127.557 119.914 -0.049 0.000 2.843 41 V HA 0.091 4.211 4.120 0.000 0.000 0.305 41 V C 0.766 176.764 176.094 -0.159 0.000 1.065 41 V CA -0.034 62.046 62.300 -0.367 0.000 1.116 41 V CB 0.312 31.482 31.823 -1.087 0.000 0.968 41 V HN 0.995 nan 8.190 nan 0.000 0.487 42 N N 2.158 120.769 118.700 -0.149 0.000 2.713 42 N HA -0.167 4.573 4.740 0.000 0.000 0.251 42 N C 0.377 175.820 175.510 -0.112 0.000 1.117 42 N CA 1.253 54.228 53.050 -0.123 0.000 0.770 42 N CB -1.638 36.785 38.487 -0.108 0.000 1.137 42 N HN 1.066 nan 8.380 nan 0.000 0.566 43 S N 0.172 115.820 115.700 -0.086 0.000 2.568 43 S HA 0.389 4.859 4.470 0.000 0.000 0.282 43 S C 0.628 175.118 174.600 -0.183 0.000 1.338 43 S CA -0.480 57.656 58.200 -0.107 0.000 1.045 43 S CB 1.137 64.324 63.200 -0.021 0.000 0.873 43 S HN 0.247 nan 8.310 nan 0.000 0.516 44 I N 2.579 123.019 120.570 -0.217 0.000 2.325 44 I HA 0.199 4.369 4.170 0.000 0.000 0.291 44 I C 0.329 176.286 176.117 -0.267 0.000 1.019 44 I CA -0.499 60.658 61.300 -0.237 0.000 1.302 44 I CB 0.706 38.558 38.000 -0.247 0.000 1.401 44 I HN 0.632 nan 8.210 nan 0.000 0.485 45 N N 8.246 126.799 118.700 -0.245 0.000 2.408 45 N HA 0.302 5.043 4.740 0.000 0.000 0.257 45 N C -0.968 174.414 175.510 -0.214 0.000 1.064 45 N CA -0.022 52.884 53.050 -0.240 0.000 0.952 45 N CB 0.659 39.006 38.487 -0.233 0.000 1.093 45 N HN 0.389 nan 8.380 nan 0.000 0.490 46 M N 5.275 124.752 119.600 -0.205 0.000 1.980 46 M HA 0.302 4.782 4.480 0.000 0.000 0.282 46 M C -2.570 173.672 176.300 -0.096 0.000 0.878 46 M CA -1.833 53.361 55.300 -0.177 0.000 0.900 46 M CB 1.436 33.919 32.600 -0.195 0.000 1.577 46 M HN 0.257 nan 8.290 nan 0.000 0.396 47 P HA 0.173 nan 4.420 nan 0.000 0.271 47 P C 0.783 178.099 177.300 0.027 0.000 1.233 47 P CA 0.172 63.249 63.100 -0.038 0.000 0.764 47 P CB 0.495 32.167 31.700 -0.047 0.000 0.825 48 T N 3.287 117.883 114.554 0.070 0.000 2.737 48 T HA -0.183 4.167 4.350 0.000 0.000 0.269 48 T C 1.605 176.365 174.700 0.100 0.000 1.040 48 T CA 1.032 63.213 62.100 0.136 0.000 1.142 48 T CB -0.579 68.354 68.868 0.109 0.000 0.861 48 T HN 0.425 nan 8.240 nan 0.000 0.456 49 I N 1.113 121.716 120.570 0.056 0.000 2.454 49 I HA -0.177 3.994 4.170 0.000 0.000 0.254 49 I C 1.877 178.020 176.117 0.044 0.000 1.156 49 I CA 1.547 62.873 61.300 0.044 0.000 1.433 49 I CB 0.051 38.066 38.000 0.026 0.000 1.082 49 I HN 0.325 nan 8.210 nan 0.000 0.432 50 S N -1.955 113.768 115.700 0.038 0.000 2.687 50 S HA 0.193 4.663 4.470 0.000 0.000 0.247 50 S C 0.566 175.184 174.600 0.030 0.000 1.050 50 S CA -0.593 57.624 58.200 0.027 0.000 1.063 50 S CB -0.680 62.522 63.200 0.004 0.000 1.039 50 S HN 0.298 nan 8.310 nan 0.000 0.580 51 C N 4.106 123.431 119.300 0.042 0.000 2.662 51 C HA 0.628 5.088 4.460 0.000 0.000 0.420 51 C C 1.328 176.391 174.990 0.123 0.000 1.314 51 C CA 0.037 59.057 59.018 0.003 0.000 1.963 51 C CB -0.010 27.639 27.740 -0.151 0.000 2.686 51 C HN 0.726 nan 8.230 nan 0.000 0.609 52 T N -0.627 113.972 114.554 0.074 0.000 2.949 52 T HA 0.313 4.663 4.350 0.000 0.000 0.287 52 T C 0.893 175.726 174.700 0.222 0.000 1.034 52 T CA -0.540 61.642 62.100 0.137 0.000 1.018 52 T CB 1.208 70.117 68.868 0.069 0.000 1.135 52 T HN 0.779 nan 8.240 nan 0.000 0.532 53 E N 0.262 120.587 120.200 0.208 0.000 2.058 53 E HA -0.273 4.077 4.350 0.000 0.000 0.194 53 E C 1.785 178.508 176.600 0.206 0.000 0.997 53 E CA 1.674 58.215 56.400 0.234 0.000 0.801 53 E CB -0.120 29.647 29.700 0.111 0.000 0.746 53 E HN 0.844 nan 8.360 nan 0.000 0.450 54 E N -0.313 119.955 120.200 0.113 0.000 2.204 54 E HA -0.195 4.155 4.350 0.000 0.000 0.195 54 E C 2.102 178.743 176.600 0.069 0.000 0.990 54 E CA 0.982 57.430 56.400 0.081 0.000 0.821 54 E CB 0.002 29.730 29.700 0.047 0.000 0.750 54 E HN 0.387 nan 8.360 nan 0.000 0.477 55 M N -0.770 118.848 119.600 0.031 0.000 2.132 55 M HA -0.151 4.329 4.480 0.000 0.000 0.263 55 M C 1.668 177.925 176.300 -0.072 0.000 1.065 55 M CA 1.330 56.586 55.300 -0.073 0.000 1.122 55 M CB -0.180 32.309 32.600 -0.184 0.000 1.365 55 M HN 0.193 nan 8.290 nan 0.000 0.411 56 Y N 0.422 120.799 120.300 0.129 0.000 2.293 56 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 56 Y C 2.267 178.288 175.900 0.202 0.000 1.137 56 Y CA 1.208 59.446 58.100 0.229 0.000 1.202 56 Y CB -0.318 38.267 38.460 0.209 0.000 0.990 56 Y HN 0.283 nan 8.280 nan 0.000 0.537 57 E N 0.267 120.616 120.200 0.249 0.000 2.077 57 E HA -0.207 4.143 4.350 0.000 0.000 0.193 57 E C 1.945 178.644 176.600 0.164 0.000 0.989 57 E CA 1.324 57.824 56.400 0.168 0.000 0.800 57 E CB -0.099 29.670 29.700 0.114 0.000 0.746 57 E HN 0.446 nan 8.360 nan 0.000 0.452 58 K N 0.272 120.747 120.400 0.125 0.000 2.155 58 K HA -0.089 4.231 4.320 0.000 0.000 0.203 58 K C 2.100 178.767 176.600 0.112 0.000 1.052 58 K CA 0.392 56.736 56.287 0.096 0.000 0.948 58 K CB -0.025 32.503 32.500 0.047 0.000 0.728 58 K HN 0.009 nan 8.250 nan 0.000 0.448 59 L N 1.201 122.512 121.223 0.148 0.000 2.046 59 L HA -0.104 4.236 4.340 0.000 0.000 0.208 59 L C 2.162 179.226 176.870 0.323 0.000 1.077 59 L CA 1.662 56.611 54.840 0.181 0.000 0.747 59 L CB -0.656 41.519 42.059 0.193 0.000 0.896 59 L HN 0.111 nan 8.230 nan 0.000 0.432 60 A N -0.420 122.670 122.820 0.450 0.000 1.883 60 A HA -0.305 4.015 4.320 0.000 0.000 0.217 60 A C 2.477 180.073 177.584 0.020 0.000 1.186 60 A CA 2.203 54.431 52.037 0.320 0.000 0.624 60 A CB -0.684 18.363 19.000 0.079 0.000 0.822 60 A HN 0.514 nan 8.150 nan 0.000 0.444 61 K N -1.149 119.280 120.400 0.048 0.000 2.057 61 K HA -0.120 4.200 4.320 0.000 0.000 0.206 61 K C 2.015 178.612 176.600 -0.005 0.000 1.050 61 K CA 1.785 58.039 56.287 -0.056 0.000 0.935 61 K CB -0.335 32.253 32.500 0.146 0.000 0.715 61 K HN 0.433 nan 8.250 nan 0.000 0.439 62 T N 1.849 116.431 114.554 0.047 0.000 2.746 62 T HA -0.100 4.250 4.350 0.000 0.000 0.267 62 T C 1.749 176.459 174.700 0.017 0.000 1.039 62 T CA 1.389 63.507 62.100 0.030 0.000 1.142 62 T CB -0.104 68.776 68.868 0.020 0.000 0.866 62 T HN 0.166 nan 8.240 nan 0.000 0.444 63 L N -0.234 121.018 121.223 0.048 0.000 2.093 63 L HA 0.019 4.359 4.340 0.000 0.000 0.208 63 L C 2.272 179.151 176.870 0.015 0.000 1.085 63 L CA 1.081 55.946 54.840 0.041 0.000 0.755 63 L CB -0.610 41.510 42.059 0.102 0.000 0.904 63 L HN 0.186 nan 8.230 nan 0.000 0.435 64 F N 1.415 121.251 119.950 -0.189 0.000 2.095 64 F HA -0.245 4.282 4.527 0.000 0.000 0.298 64 F C 2.439 178.151 175.800 -0.146 0.000 1.104 64 F CA 1.811 59.650 58.000 -0.269 0.000 1.232 64 F CB -0.153 38.382 39.000 -0.774 0.000 0.987 64 F HN 0.058 nan 8.300 nan 0.000 0.475 65 E N -0.298 119.854 120.200 -0.080 0.000 2.204 65 E HA -0.188 4.162 4.350 0.000 0.000 0.194 65 E C 1.733 178.246 176.600 -0.145 0.000 0.989 65 E CA 1.175 57.513 56.400 -0.104 0.000 0.824 65 E CB -0.234 29.491 29.700 0.041 0.000 0.756 65 E HN 0.587 nan 8.360 nan 0.000 0.477 66 E N 0.518 120.651 120.200 -0.112 0.000 2.511 66 E HA -0.062 4.288 4.350 0.000 0.000 0.196 66 E C -0.145 176.378 176.600 -0.128 0.000 1.066 66 E CA 0.036 56.378 56.400 -0.098 0.000 0.871 66 E CB 0.250 29.911 29.700 -0.065 0.000 0.863 66 E HN 0.001 nan 8.360 nan 0.000 0.520 67 K N 0.168 120.438 120.400 -0.217 0.000 3.281 67 K HA -0.139 4.181 4.320 0.000 0.000 0.295 67 K C -0.455 176.076 176.600 -0.115 0.000 1.233 67 K CA 0.659 56.819 56.287 -0.212 0.000 0.866 67 K CB -1.517 30.892 32.500 -0.153 0.000 1.265 67 K HN 0.055 nan 8.250 nan 0.000 0.482 68 K N 1.314 121.669 120.400 -0.075 0.000 2.355 68 K HA 0.098 4.418 4.320 0.000 0.000 0.270 68 K C 1.255 177.873 176.600 0.029 0.000 1.003 68 K CA 0.239 56.519 56.287 -0.013 0.000 0.957 68 K CB 0.476 32.978 32.500 0.005 0.000 0.939 68 K HN 0.238 nan 8.250 nan 0.000 0.482 69 E N 0.924 121.157 120.200 0.056 0.000 2.465 69 E HA 0.102 4.452 4.350 0.000 0.000 0.209 69 E C -0.411 176.295 176.600 0.177 0.000 0.951 69 E CA 0.051 56.514 56.400 0.106 0.000 0.997 69 E CB 0.454 30.202 29.700 0.081 0.000 1.025 69 E HN 0.184 nan 8.360 nan 0.000 0.500 70 L N 0.414 121.735 121.223 0.162 0.000 2.408 70 L HA 0.588 4.928 4.340 0.000 0.000 0.268 70 L C -1.107 175.887 176.870 0.205 0.000 0.986 70 L CA -0.733 54.267 54.840 0.267 0.000 0.820 70 L CB 2.207 44.352 42.059 0.144 0.000 1.303 70 L HN -0.137 nan 8.230 nan 0.000 0.411 71 A N 2.814 125.817 122.820 0.306 0.000 2.335 71 A HA 0.810 5.130 4.320 0.000 0.000 0.304 71 A C -1.169 176.572 177.584 0.262 0.000 1.118 71 A CA -0.541 51.574 52.037 0.129 0.000 0.757 71 A CB 1.302 20.341 19.000 0.065 0.000 1.188 71 A HN 0.372 nan 8.150 nan 0.000 0.460 72 V N 3.568 123.524 119.914 0.070 0.000 2.334 72 V HA 0.365 4.485 4.120 0.000 0.000 0.281 72 V C -0.902 175.194 176.094 0.004 0.000 1.016 72 V CA -0.225 62.170 62.300 0.158 0.000 0.832 72 V CB 0.398 32.264 31.823 0.071 0.000 0.999 72 V HN 0.713 nan 8.190 nan 0.000 0.439 73 F N 4.830 124.776 119.950 -0.008 0.000 2.410 73 F HA 0.606 5.134 4.527 0.000 0.000 0.348 73 F C 0.550 176.365 175.800 0.024 0.000 1.106 73 F CA -0.157 57.804 58.000 -0.066 0.000 1.163 73 F CB 0.863 39.790 39.000 -0.121 0.000 1.129 73 F HN 0.762 nan 8.300 nan 0.000 0.516 74 H N 0.814 119.920 119.070 0.060 0.000 2.985 74 H HA 0.750 5.306 4.556 0.000 0.000 0.360 74 H C -0.605 174.779 175.328 0.094 0.000 1.221 74 H CA -1.352 54.750 56.048 0.090 0.000 1.121 74 H CB 1.269 31.080 29.762 0.081 0.000 1.854 74 H HN 0.721 nan 8.280 nan 0.000 0.551 75 C N -0.025 119.421 119.300 0.244 0.000 4.405 75 C HA 0.929 5.389 4.460 0.000 0.000 0.246 75 C C 1.953 177.171 174.990 0.379 0.000 4.244 75 C CA 0.333 59.460 59.018 0.181 0.000 1.736 75 C CB 0.778 28.574 27.740 0.092 0.000 5.064 75 C HN 0.994 nan 8.230 nan 0.000 0.503 76 A N -0.030 122.949 122.820 0.265 0.000 1.878 76 A HA 0.136 4.456 4.320 0.000 0.000 0.213 76 A C 2.001 179.744 177.584 0.266 0.000 1.192 76 A CA 1.355 53.574 52.037 0.303 0.000 0.619 76 A CB -0.717 18.410 19.000 0.212 0.000 0.837 76 A HN 0.860 nan 8.150 nan 0.000 0.446 77 Q N -1.368 118.549 119.800 0.196 0.000 2.246 77 Q HA 0.222 4.562 4.340 0.000 0.000 0.222 77 Q C -0.100 176.001 176.000 0.169 0.000 0.851 77 Q CA 0.393 56.292 55.803 0.162 0.000 0.945 77 Q CB 0.906 29.715 28.738 0.119 0.000 1.122 77 Q HN 0.436 nan 8.270 nan 0.000 0.508 78 S N 0.352 116.162 115.700 0.184 0.000 3.587 78 S HA -0.158 4.312 4.470 0.000 0.000 0.337 78 S C 0.633 175.331 174.600 0.164 0.000 1.119 78 S CA 0.444 58.751 58.200 0.179 0.000 0.976 78 S CB -1.289 62.047 63.200 0.227 0.000 0.922 78 S HN 0.419 nan 8.310 nan 0.000 0.503 79 L N -1.655 119.646 121.223 0.129 0.000 2.500 79 L HA 0.180 4.520 4.340 0.000 0.000 0.219 79 L C 1.678 178.606 176.870 0.096 0.000 1.057 79 L CA 0.465 55.376 54.840 0.119 0.000 0.854 79 L CB 0.065 42.181 42.059 0.096 0.000 1.078 79 L HN 0.352 nan 8.230 nan 0.000 0.480 80 V N -1.021 118.940 119.914 0.078 0.000 3.134 80 V HA 0.074 4.194 4.120 0.000 0.000 0.222 80 V C 2.141 178.262 176.094 0.044 0.000 1.247 80 V CA 0.264 62.599 62.300 0.059 0.000 1.281 80 V CB 0.058 31.915 31.823 0.056 0.000 1.169 80 V HN 0.142 nan 8.190 nan 0.000 0.512 81 R N 0.783 121.315 120.500 0.053 0.000 2.090 81 R HA 0.070 4.410 4.340 0.000 0.000 0.228 81 R C 2.315 178.640 176.300 0.043 0.000 1.110 81 R CA 1.406 57.535 56.100 0.049 0.000 0.973 81 R CB -0.424 29.907 30.300 0.052 0.000 0.869 81 R HN 0.527 nan 8.270 nan 0.000 0.440 82 A N 1.965 124.810 122.820 0.041 0.000 1.872 82 A HA -0.019 4.301 4.320 0.000 0.000 0.214 82 A C -0.520 176.987 177.584 -0.128 0.000 1.187 82 A CA 0.801 52.860 52.037 0.036 0.000 0.614 82 A CB -1.236 17.811 19.000 0.078 0.000 0.826 82 A HN 0.158 nan 8.150 nan 0.000 0.442 83 P HA -0.152 nan 4.420 nan 0.000 0.218 83 P C 0.996 178.142 177.300 -0.257 0.000 1.149 83 P CA 1.351 64.171 63.100 -0.467 0.000 0.817 83 P CB -0.119 31.413 31.700 -0.279 0.000 0.785 84 K N -0.104 120.237 120.400 -0.099 0.000 2.032 84 K HA -0.083 4.238 4.320 0.000 0.000 0.209 84 K C 2.525 179.055 176.600 -0.116 0.000 1.048 84 K CA 1.722 57.970 56.287 -0.065 0.000 0.927 84 K CB -1.088 31.404 32.500 -0.012 0.000 0.712 84 K HN 0.139 nan 8.250 nan 0.000 0.441 85 G N 1.084 109.855 108.800 -0.049 0.000 2.440 85 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 85 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 85 G C 1.607 176.314 174.900 -0.322 0.000 1.154 85 G CA 1.104 46.234 45.100 0.050 0.000 0.767 85 G HN 0.380 nan 8.290 nan 0.000 0.552 86 A N 0.938 123.356 122.820 -0.670 0.000 1.930 86 A HA -0.046 4.274 4.320 0.000 0.000 0.217 86 A C 2.308 179.655 177.584 -0.395 0.000 1.175 86 A CA 1.744 53.134 52.037 -1.078 0.000 0.627 86 A CB -0.407 17.997 19.000 -0.993 0.000 0.815 86 A HN 0.334 nan 8.150 nan 0.000 0.443 87 N N 0.061 118.642 118.700 -0.199 0.000 2.043 87 N HA -0.156 4.584 4.740 0.000 0.000 0.193 87 N C 1.876 177.268 175.510 -0.197 0.000 1.037 87 N CA 1.571 54.573 53.050 -0.081 0.000 0.851 87 N CB -0.447 38.024 38.487 -0.027 0.000 1.027 87 N HN 0.508 nan 8.380 nan 0.000 0.422 88 R N -0.324 119.981 120.500 -0.326 0.000 2.091 88 R HA -0.123 4.217 4.340 0.000 0.000 0.238 88 R C 2.117 178.162 176.300 -0.426 0.000 1.136 88 R CA 1.117 56.898 56.100 -0.531 0.000 0.959 88 R CB -0.505 29.142 30.300 -1.089 0.000 0.856 88 R HN 0.200 nan 8.270 nan 0.000 0.437 89 F N 1.259 120.951 119.950 -0.430 0.000 2.102 89 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 89 F C 2.253 178.016 175.800 -0.062 0.000 1.105 89 F CA 1.409 59.364 58.000 -0.076 0.000 1.239 89 F CB -0.504 38.491 39.000 -0.008 0.000 0.991 89 F HN -0.014 nan 8.300 nan 0.000 0.474 90 A N 0.286 122.982 122.820 -0.207 0.000 1.930 90 A HA -0.079 4.241 4.320 0.000 0.000 0.217 90 A C 2.250 179.699 177.584 -0.226 0.000 1.175 90 A CA 1.611 53.513 52.037 -0.225 0.000 0.627 90 A CB -1.124 17.815 19.000 -0.100 0.000 0.815 90 A HN 0.468 nan 8.150 nan 0.000 0.443 91 L N -0.602 120.508 121.223 -0.187 0.000 2.046 91 L HA -0.169 4.172 4.340 0.000 0.000 0.208 91 L C 3.043 179.822 176.870 -0.151 0.000 1.077 91 L CA 1.151 55.901 54.840 -0.151 0.000 0.747 91 L CB -0.564 41.418 42.059 -0.129 0.000 0.896 91 L HN 0.391 nan 8.230 nan 0.000 0.432 92 A N -0.597 122.124 122.820 -0.164 0.000 1.933 92 A HA -0.239 4.081 4.320 0.000 0.000 0.218 92 A C 2.281 179.771 177.584 -0.157 0.000 1.175 92 A CA 1.535 53.506 52.037 -0.111 0.000 0.628 92 A CB -0.449 18.551 19.000 0.000 0.000 0.814 92 A HN 0.480 nan 8.150 nan 0.000 0.444 93 Q N -0.773 118.844 119.800 -0.306 0.000 2.050 93 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 93 Q C 2.214 178.127 176.000 -0.145 0.000 0.980 93 Q CA 1.832 57.508 55.803 -0.211 0.000 0.840 93 Q CB -0.181 28.370 28.738 -0.312 0.000 0.898 93 Q HN 0.705 nan 8.270 nan 0.000 0.424 94 K N 1.269 121.576 120.400 -0.155 0.000 2.057 94 K HA -0.211 4.109 4.320 0.000 0.000 0.207 94 K C 2.050 178.567 176.600 -0.139 0.000 1.049 94 K CA 1.497 57.705 56.287 -0.132 0.000 0.931 94 K CB -0.011 32.421 32.500 -0.114 0.000 0.714 94 K HN -0.051 nan 8.250 nan 0.000 0.440 95 K N 0.387 120.713 120.400 -0.125 0.000 2.147 95 K HA -0.108 4.212 4.320 0.000 0.000 0.205 95 K C 1.679 178.190 176.600 -0.148 0.000 1.049 95 K CA 1.205 57.424 56.287 -0.112 0.000 0.936 95 K CB 0.062 32.514 32.500 -0.080 0.000 0.722 95 K HN 0.193 nan 8.250 nan 0.000 0.446 96 L N -0.786 120.324 121.223 -0.189 0.000 2.477 96 L HA 0.169 4.509 4.340 0.000 0.000 0.220 96 L C 0.963 177.523 176.870 -0.517 0.000 1.106 96 L CA 0.556 55.221 54.840 -0.291 0.000 0.851 96 L CB 0.305 42.229 42.059 -0.225 0.000 0.994 96 L HN 0.615 nan 8.230 nan 0.000 0.462 97 G N -0.629 107.914 108.800 -0.428 0.000 2.131 97 G HA2 -0.273 3.687 3.960 0.000 0.000 0.201 97 G HA3 -0.273 3.687 3.960 0.000 0.000 0.201 97 G C -0.255 174.343 174.900 -0.504 0.000 1.000 97 G CA -0.496 44.346 45.100 -0.431 0.000 0.680 97 G HN 0.263 nan 8.290 nan 0.000 0.514 98 Y N -1.785 118.385 120.300 -0.216 0.000 2.457 98 Y HA 0.603 5.153 4.550 0.000 0.000 0.333 98 Y C 0.930 176.766 175.900 -0.107 0.000 1.119 98 Y CA -0.536 57.422 58.100 -0.237 0.000 1.143 98 Y CB 2.402 40.712 38.460 -0.249 0.000 1.230 98 Y HN 0.060 nan 8.280 nan 0.000 0.469 99 V N 3.006 123.023 119.914 0.172 0.000 3.382 99 V HA 0.298 4.418 4.120 0.000 0.000 0.296 99 V C -1.191 175.018 176.094 0.191 0.000 1.529 99 V CA 0.141 62.516 62.300 0.126 0.000 1.048 99 V CB 0.248 32.114 31.823 0.071 0.000 0.878 99 V HN 0.464 nan 8.190 nan 0.000 0.442 100 L N 2.643 124.048 121.223 0.303 0.000 2.362 100 L HA 0.694 5.034 4.340 0.000 0.000 0.271 100 L C -2.358 174.722 176.870 0.350 0.000 1.002 100 L CA -2.462 52.560 54.840 0.304 0.000 0.818 100 L CB 2.110 44.349 42.059 0.300 0.000 1.298 100 L HN -0.038 nan 8.230 nan 0.000 0.420 101 P HA 0.192 nan 4.420 nan 0.000 0.272 101 P C -0.927 176.545 177.300 0.287 0.000 1.240 101 P CA -0.456 62.809 63.100 0.276 0.000 0.791 101 P CB 0.658 32.515 31.700 0.262 0.000 0.978 102 A N 1.407 124.375 122.820 0.247 0.000 2.332 102 A HA 0.425 4.745 4.320 0.000 0.000 0.258 102 A C -0.193 177.447 177.584 0.094 0.000 1.087 102 A CA -0.425 51.691 52.037 0.132 0.000 0.802 102 A CB 0.068 19.126 19.000 0.097 0.000 1.042 102 A HN 0.350 nan 8.150 nan 0.000 0.489 103 V N 1.723 121.555 119.914 -0.138 0.000 2.398 103 V HA 0.483 4.603 4.120 0.000 0.000 0.286 103 V C -1.014 174.854 176.094 -0.376 0.000 1.026 103 V CA -0.120 62.164 62.300 -0.027 0.000 0.868 103 V CB 0.274 32.159 31.823 0.102 0.000 0.982 103 V HN 0.749 nan 8.190 nan 0.000 0.443 104 Y N 2.324 122.748 120.300 0.206 0.000 2.545 104 Y HA 0.714 5.264 4.550 0.000 0.000 0.348 104 Y C -0.200 175.749 175.900 0.081 0.000 1.002 104 Y CA -1.068 57.113 58.100 0.136 0.000 1.039 104 Y CB 2.338 40.876 38.460 0.130 0.000 1.271 104 Y HN 0.331 nan 8.280 nan 0.000 0.467 105 V N 3.314 123.278 119.914 0.084 0.000 2.495 105 V HA 0.303 4.423 4.120 0.000 0.000 0.298 105 V C -0.813 175.384 176.094 0.172 0.000 1.031 105 V CA -0.864 61.421 62.300 -0.025 0.000 0.871 105 V CB 1.767 33.290 31.823 -0.500 0.000 0.988 105 V HN 0.563 nan 8.190 nan 0.000 0.432 106 L N 5.567 126.919 121.223 0.215 0.000 2.385 106 L HA 0.466 4.806 4.340 0.000 0.000 0.281 106 L C 0.458 177.501 176.870 0.289 0.000 1.106 106 L CA -0.069 54.907 54.840 0.227 0.000 0.856 106 L CB 0.357 42.515 42.059 0.165 0.000 1.186 106 L HN 0.692 nan 8.230 nan 0.000 0.453 107 R N 4.653 125.361 120.500 0.347 0.000 2.480 107 R HA 0.381 4.721 4.340 0.000 0.000 0.303 107 R C 1.226 177.650 176.300 0.207 0.000 0.985 107 R CA 1.268 57.559 56.100 0.318 0.000 1.051 107 R CB -0.130 30.300 30.300 0.217 0.000 0.935 107 R HN 1.014 nan 8.270 nan 0.000 0.410 108 G N 2.039 110.948 108.800 0.180 0.000 2.225 108 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 108 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 108 G C 0.862 175.867 174.900 0.174 0.000 0.988 108 G CA 0.077 45.263 45.100 0.143 0.000 0.625 108 G HN 1.498 nan 8.290 nan 0.000 0.527 109 G N -0.862 108.066 108.800 0.213 0.000 2.641 109 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 109 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 109 G C 1.004 176.047 174.900 0.238 0.000 1.315 109 G CA 0.832 46.088 45.100 0.260 0.000 0.907 109 G HN 1.490 nan 8.290 nan 0.000 0.572 110 W N 0.868 122.244 121.300 0.127 0.000 2.338 110 W HA -0.099 4.560 4.660 -0.000 0.000 0.304 110 W C 2.201 178.863 176.519 0.238 0.000 1.212 110 W CA 2.334 59.735 57.345 0.094 0.000 1.264 110 W CB -0.203 29.341 29.460 0.140 0.000 1.142 110 W HN 0.830 nan 8.180 nan 0.000 0.512 111 E N 0.517 120.796 120.200 0.132 0.000 2.051 111 E HA -0.187 4.163 4.350 0.000 0.000 0.192 111 E C 2.483 179.098 176.600 0.026 0.000 0.991 111 E CA 1.616 58.041 56.400 0.041 0.000 0.799 111 E CB -0.536 29.245 29.700 0.136 0.000 0.748 111 E HN 0.248 nan 8.360 nan 0.000 0.449 112 A N 0.796 123.661 122.820 0.075 0.000 1.930 112 A HA -0.163 4.157 4.320 0.000 0.000 0.217 112 A C 1.942 179.592 177.584 0.111 0.000 1.175 112 A CA 0.880 52.971 52.037 0.090 0.000 0.627 112 A CB -0.616 18.444 19.000 0.099 0.000 0.815 112 A HN 0.280 nan 8.150 nan 0.000 0.443 113 F N -0.879 119.022 119.950 -0.081 0.000 2.051 113 F HA -0.202 4.325 4.527 0.000 0.000 0.296 113 F C 2.185 177.862 175.800 -0.205 0.000 1.122 113 F CA 2.066 60.010 58.000 -0.093 0.000 1.201 113 F CB -0.730 38.161 39.000 -0.182 0.000 0.978 113 F HN 0.357 nan 8.300 nan 0.000 0.472 114 Y N -0.284 119.695 120.300 -0.534 0.000 2.274 114 Y HA -0.245 4.305 4.550 0.000 0.000 0.290 114 Y C 2.696 178.400 175.900 -0.326 0.000 1.145 114 Y CA 2.094 59.822 58.100 -0.620 0.000 1.203 114 Y CB -0.759 37.152 38.460 -0.916 0.000 0.984 114 Y HN 0.342 nan 8.280 nan 0.000 0.533 115 H N -0.461 118.515 119.070 -0.157 0.000 2.387 115 H HA -0.220 4.336 4.556 0.000 0.000 0.299 115 H C 2.258 177.408 175.328 -0.297 0.000 1.090 115 H CA 2.341 58.299 56.048 -0.150 0.000 1.332 115 H CB -0.202 29.514 29.762 -0.076 0.000 1.386 115 H HN 0.445 nan 8.280 nan 0.000 0.516 116 M N -1.386 118.014 119.600 -0.333 0.000 2.288 116 M HA -0.072 4.408 4.480 0.000 0.000 0.266 116 M C 0.715 176.484 176.300 -0.885 0.000 1.072 116 M CA 1.515 56.465 55.300 -0.582 0.000 1.132 116 M CB 0.333 32.608 32.600 -0.540 0.000 1.386 116 M HN 0.360 nan 8.290 nan 0.000 0.432 117 Y N -1.876 118.064 120.300 -0.599 0.000 2.432 117 Y HA 0.337 4.887 4.550 0.000 0.000 0.252 117 Y C 2.061 177.562 175.900 -0.665 0.000 1.097 117 Y CA 0.139 57.872 58.100 -0.613 0.000 1.250 117 Y CB 0.104 38.084 38.460 -0.799 0.000 1.245 117 Y HN 0.234 nan 8.280 nan 0.000 0.522 118 G N 0.825 109.118 108.800 -0.845 0.000 2.450 118 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 118 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 118 G C 1.078 175.622 174.900 -0.593 0.000 1.130 118 G CA 1.709 46.088 45.100 -1.203 0.000 0.760 118 G HN 0.499 nan 8.290 nan 0.000 0.557 119 D N -0.233 119.893 120.400 -0.457 0.000 2.367 119 D HA 0.000 4.640 4.640 0.000 0.000 0.207 119 D C 2.037 178.217 176.300 -0.201 0.000 1.034 119 D CA 0.907 54.745 54.000 -0.270 0.000 0.861 119 D CB -0.152 40.509 40.800 -0.232 0.000 0.943 119 D HN 0.451 nan 8.370 nan 0.000 0.515 120 V N -3.457 116.332 119.914 -0.207 0.000 3.612 120 V HA 0.434 4.554 4.120 0.000 0.000 0.268 120 V C 0.858 176.907 176.094 -0.075 0.000 1.365 120 V CA -0.392 61.831 62.300 -0.130 0.000 1.044 120 V CB -0.032 31.712 31.823 -0.132 0.000 0.820 120 V HN -0.078 nan 8.190 nan 0.000 0.444 121 R N 1.721 122.175 120.500 -0.078 0.000 2.835 121 R HA 0.354 4.695 4.340 0.000 0.000 0.290 121 R C -2.142 174.109 176.300 -0.082 0.000 1.410 121 R CA -1.323 54.743 56.100 -0.057 0.000 1.590 121 R CB 0.879 31.150 30.300 -0.049 0.000 1.288 121 R HN 0.384 nan 8.270 nan 0.000 0.637 122 P HA -0.118 nan 4.420 nan 0.000 0.234 122 P C 0.364 177.632 177.300 -0.054 0.000 1.167 122 P CA 0.901 63.961 63.100 -0.066 0.000 0.763 122 P CB 0.250 31.912 31.700 -0.064 0.000 0.835 123 D N -0.102 120.278 120.400 -0.034 0.000 2.347 123 D HA -0.072 4.568 4.640 0.000 0.000 0.215 123 D C 1.690 178.034 176.300 0.073 0.000 0.976 123 D CA 0.513 54.505 54.000 -0.013 0.000 0.884 123 D CB -0.587 40.221 40.800 0.012 0.000 0.915 123 D HN 0.281 nan 8.370 nan 0.000 0.526 124 L N -0.648 120.635 121.223 0.099 0.000 2.585 124 L HA 0.146 4.486 4.340 0.000 0.000 0.226 124 L C 0.524 177.639 176.870 0.409 0.000 1.113 124 L CA 0.128 55.120 54.840 0.254 0.000 0.876 124 L CB 0.056 42.230 42.059 0.192 0.000 1.072 124 L HN -0.103 nan 8.230 nan 0.000 0.468 125 M N -0.059 119.700 119.600 0.264 0.000 2.149 125 M HA 0.348 4.828 4.480 0.000 0.000 0.342 125 M C -1.075 175.237 176.300 0.021 0.000 1.068 125 M CA -0.466 55.053 55.300 0.364 0.000 0.991 125 M CB 0.739 33.583 32.600 0.407 0.000 1.596 125 M HN -0.184 nan 8.290 nan 0.000 0.439 126 Y N 1.549 121.744 120.300 -0.174 0.000 2.487 126 Y HA 0.756 5.306 4.550 0.000 0.000 0.337 126 Y C 0.447 175.810 175.900 -0.895 0.000 1.076 126 Y CA -0.840 56.959 58.100 -0.501 0.000 1.115 126 Y CB 1.803 39.915 38.460 -0.581 0.000 1.235 126 Y HN 0.549 nan 8.280 nan 0.000 0.468 127 V N -1.173 118.461 119.914 -0.467 0.000 3.167 127 V HA 0.688 4.808 4.120 0.000 0.000 0.310 127 V C -1.224 174.854 176.094 -0.026 0.000 1.207 127 V CA -1.593 60.514 62.300 -0.321 0.000 1.059 127 V CB 2.224 33.968 31.823 -0.131 0.000 1.079 127 V HN 0.634 nan 8.190 nan 0.000 0.446 128 K N 1.113 121.586 120.400 0.122 0.000 2.221 128 K HA 0.777 5.097 4.320 0.000 0.000 0.258 128 K C -1.509 175.139 176.600 0.079 0.000 0.944 128 K CA -0.584 55.801 56.287 0.164 0.000 0.823 128 K CB 1.950 34.575 32.500 0.208 0.000 1.113 128 K HN 0.644 nan 8.250 nan 0.000 0.431 129 L N 1.596 122.858 121.223 0.065 0.000 2.445 129 L HA 0.608 4.948 4.340 0.000 0.000 0.262 129 L C -0.256 176.635 176.870 0.035 0.000 0.974 129 L CA -0.015 54.848 54.840 0.039 0.000 0.822 129 L CB 1.947 44.022 42.059 0.027 0.000 1.339 129 L HN 0.911 nan 8.230 nan 0.000 0.409 130 G N 3.828 112.643 108.800 0.026 0.000 2.631 130 G HA2 -0.147 3.813 3.960 0.000 0.000 0.504 130 G HA3 -0.147 3.813 3.960 0.000 0.000 0.504 130 G C -2.628 172.283 174.900 0.019 0.000 1.306 130 G CA -0.284 44.829 45.100 0.021 0.000 0.897 130 G HN 0.464 nan 8.290 nan 0.000 0.520 131 P HA 0.088 nan 4.420 nan 0.000 0.220 131 P C 1.240 178.548 177.300 0.013 0.000 1.148 131 P CA 1.368 64.475 63.100 0.012 0.000 0.803 131 P CB 0.171 31.877 31.700 0.010 0.000 0.782 132 E N -0.693 119.517 120.200 0.016 0.000 2.479 132 E HA 0.010 4.360 4.350 0.000 0.000 0.193 132 E C 0.094 176.707 176.600 0.023 0.000 1.049 132 E CA 0.159 56.569 56.400 0.016 0.000 0.870 132 E CB -0.120 29.590 29.700 0.017 0.000 0.944 132 E HN 0.202 nan 8.360 nan 0.000 0.492 133 Q N 1.042 120.859 119.800 0.029 0.000 2.443 133 Q HA -0.191 4.149 4.340 0.000 0.000 0.337 133 Q C -0.510 175.526 176.000 0.059 0.000 1.401 133 Q CA 0.974 56.802 55.803 0.043 0.000 0.943 133 Q CB -1.566 27.193 28.738 0.035 0.000 1.177 133 Q HN 0.306 nan 8.270 nan 0.000 0.394 134 K N 0.587 121.024 120.400 0.061 0.000 2.174 134 K HA 0.361 4.681 4.320 0.000 0.000 0.275 134 K C 0.765 177.435 176.600 0.117 0.000 1.015 134 K CA -0.688 55.645 56.287 0.076 0.000 0.933 134 K CB 0.994 33.529 32.500 0.057 0.000 1.025 134 K HN 0.252 nan 8.250 nan 0.000 0.463 135 L N 4.307 125.629 121.223 0.166 0.000 2.540 135 L HA 0.144 4.484 4.340 0.000 0.000 0.276 135 L C 0.217 177.217 176.870 0.217 0.000 1.212 135 L CA 0.642 55.637 54.840 0.259 0.000 0.893 135 L CB 0.049 42.278 42.059 0.284 0.000 1.138 135 L HN 0.654 nan 8.230 nan 0.000 0.491 136 I N 2.384 123.067 120.570 0.188 0.000 2.842 136 I HA 0.197 4.367 4.170 0.000 0.000 0.297 136 I C -0.089 175.845 176.117 -0.305 0.000 1.380 136 I CA -0.372 60.950 61.300 0.036 0.000 1.018 136 I CB 2.409 40.407 38.000 -0.003 0.000 1.311 136 I HN 0.660 nan 8.210 nan 0.000 0.439 137 S N 4.177 119.477 115.700 -0.666 0.000 2.603 137 S HA 0.295 4.765 4.470 0.000 0.000 0.268 137 S C 0.646 175.000 174.600 -0.409 0.000 1.317 137 S CA -0.289 57.297 58.200 -1.023 0.000 1.012 137 S CB 1.500 64.091 63.200 -1.016 0.000 0.926 137 S HN 0.781 nan 8.310 nan 0.000 0.539 138 E N 0.490 120.515 120.200 -0.292 0.000 2.204 138 E HA -0.167 4.183 4.350 0.000 0.000 0.194 138 E C 1.852 178.392 176.600 -0.099 0.000 0.989 138 E CA 1.039 57.367 56.400 -0.119 0.000 0.824 138 E CB -0.095 29.596 29.700 -0.014 0.000 0.756 138 E HN 0.917 nan 8.360 nan 0.000 0.477 139 E N 1.213 121.337 120.200 -0.127 0.000 2.058 139 E HA -0.242 4.108 4.350 0.000 0.000 0.194 139 E C 1.323 177.883 176.600 -0.067 0.000 0.997 139 E CA 1.614 57.964 56.400 -0.084 0.000 0.801 139 E CB 0.128 29.782 29.700 -0.077 0.000 0.746 139 E HN 0.095 nan 8.360 nan 0.000 0.450 140 D N -0.028 120.317 120.400 -0.091 0.000 2.149 140 D HA -0.105 4.535 4.640 0.000 0.000 0.201 140 D C 1.864 178.141 176.300 -0.039 0.000 0.972 140 D CA 0.403 54.370 54.000 -0.055 0.000 0.835 140 D CB -0.100 40.665 40.800 -0.059 0.000 0.966 140 D HN 0.169 nan 8.370 nan 0.000 0.476 141 L N 1.336 122.526 121.223 -0.056 0.000 2.017 141 L HA -0.124 4.216 4.340 0.000 0.000 0.208 141 L C 1.868 178.729 176.870 -0.014 0.000 1.073 141 L CA 1.409 56.230 54.840 -0.031 0.000 0.745 141 L CB -1.150 40.885 42.059 -0.040 0.000 0.894 141 L HN 0.016 nan 8.230 nan 0.000 0.432 142 N N -0.750 117.938 118.700 -0.020 0.000 2.094 142 N HA -0.170 4.570 4.740 0.000 0.000 0.191 142 N C 1.961 177.473 175.510 0.005 0.000 1.023 142 N CA 1.617 54.660 53.050 -0.011 0.000 0.857 142 N CB -0.353 38.121 38.487 -0.021 0.000 1.013 142 N HN 0.253 nan 8.380 nan 0.000 0.426 143 S N 0.605 116.311 115.700 0.009 0.000 2.356 143 S HA -0.038 4.432 4.470 0.000 0.000 0.223 143 S C 2.067 176.714 174.600 0.078 0.000 1.032 143 S CA 1.129 59.354 58.200 0.042 0.000 1.005 143 S CB -0.293 62.924 63.200 0.029 0.000 0.867 143 S HN 0.528 nan 8.310 nan 0.000 0.449 144 A N 0.922 123.771 122.820 0.047 0.000 1.930 144 A HA -0.012 4.308 4.320 0.000 0.000 0.217 144 A C 2.304 179.932 177.584 0.075 0.000 1.175 144 A CA 1.224 53.297 52.037 0.059 0.000 0.627 144 A CB -0.785 18.230 19.000 0.026 0.000 0.815 144 A HN 0.336 nan 8.150 nan 0.000 0.443 145 V N 1.094 121.033 119.914 0.042 0.000 2.295 145 V HA -0.177 3.943 4.120 0.000 0.000 0.246 145 V C 0.331 176.435 176.094 0.016 0.000 1.049 145 V CA 1.572 63.887 62.300 0.026 0.000 1.024 145 V CB -0.929 30.899 31.823 0.008 0.000 0.648 145 V HN 0.485 nan 8.190 nan 0.000 0.447 146 D N 1.289 121.690 120.400 0.002 0.000 2.501 146 D HA 0.143 4.783 4.640 0.000 0.000 0.268 146 D C 0.219 176.394 176.300 -0.209 0.000 1.361 146 D CA 0.897 54.841 54.000 -0.092 0.000 1.258 146 D CB -0.807 39.952 40.800 -0.067 0.000 1.136 146 D HN 0.540 nan 8.370 nan 0.000 0.528 147 H N 0.000 119.066 119.070 -0.007 0.000 2.539 147 H HA 0.000 4.556 4.556 0.000 0.000 0.296 147 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 147 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496