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 1yar_1_E DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.590 174.700 -0.183 0.000 1.109 13 T CA 0.000 62.024 62.100 -0.127 0.000 1.349 13 T CB 0.000 68.790 68.868 -0.130 0.000 0.612 14 V N -0.433 119.374 119.914 -0.177 0.000 3.158 14 V HA 0.930 5.050 4.120 0.000 0.000 0.311 14 V C -0.937 175.026 176.094 -0.219 0.000 1.181 14 V CA -1.434 60.755 62.300 -0.185 0.000 1.054 14 V CB 1.486 33.286 31.823 -0.038 0.000 1.085 14 V HN 0.538 nan 8.190 nan 0.000 0.446 15 F N 2.240 122.181 119.950 -0.015 0.000 2.412 15 F HA 0.597 5.124 4.527 0.000 0.000 0.348 15 F C 1.342 177.160 175.800 0.030 0.000 1.102 15 F CA 0.531 58.524 58.000 -0.012 0.000 1.196 15 F CB 1.409 40.396 39.000 -0.022 0.000 1.144 15 F HN 0.853 nan 8.300 nan 0.000 0.541 16 S N 3.231 119.077 115.700 0.243 0.000 2.600 16 S HA 0.242 4.712 4.470 0.000 0.000 0.265 16 S C -1.817 172.896 174.600 0.188 0.000 1.325 16 S CA -1.041 57.305 58.200 0.244 0.000 1.002 16 S CB 0.996 64.425 63.200 0.382 0.000 0.921 16 S HN 0.419 nan 8.310 nan 0.000 0.554 17 P HA -0.052 nan 4.420 nan 0.000 0.218 17 P C 0.229 177.571 177.300 0.071 0.000 1.146 17 P CA 1.155 64.307 63.100 0.087 0.000 0.813 17 P CB -0.056 31.687 31.700 0.072 0.000 0.778 18 D N -2.027 118.432 120.400 0.099 0.000 2.328 18 D HA 0.179 4.819 4.640 0.000 0.000 0.226 18 D C 1.306 177.637 176.300 0.052 0.000 1.066 18 D CA 0.646 54.687 54.000 0.068 0.000 0.861 18 D CB -0.555 40.296 40.800 0.084 0.000 0.912 18 D HN 0.082 nan 8.370 nan 0.000 0.521 19 G N 1.275 110.127 108.800 0.087 0.000 2.160 19 G HA2 -0.326 3.634 3.960 0.000 0.000 0.244 19 G HA3 -0.326 3.634 3.960 0.000 0.000 0.244 19 G C 0.224 175.251 174.900 0.212 0.000 1.022 19 G CA -0.267 44.916 45.100 0.139 0.000 0.741 19 G HN 0.295 nan 8.290 nan 0.000 0.508 20 R N -1.037 119.498 120.500 0.058 0.000 2.643 20 R HA 0.718 5.058 4.340 0.000 0.000 0.272 20 R C 0.275 176.399 176.300 -0.293 0.000 0.995 20 R CA -0.864 55.103 56.100 -0.221 0.000 1.032 20 R CB 1.128 31.056 30.300 -0.621 0.000 1.126 20 R HN 0.162 nan 8.270 nan 0.000 0.505 21 L N 3.229 124.210 121.223 -0.404 0.000 2.321 21 L HA 0.263 4.603 4.340 0.000 0.000 0.272 21 L C 0.243 176.867 176.870 -0.411 0.000 1.050 21 L CA -0.267 54.341 54.840 -0.387 0.000 0.893 21 L CB 0.398 42.236 42.059 -0.369 0.000 1.272 21 L HN 0.673 nan 8.230 nan 0.000 0.435 22 F N 0.227 119.991 119.950 -0.310 0.000 2.269 22 F HA -0.161 4.366 4.527 0.000 0.000 0.301 22 F C 2.435 177.733 175.800 -0.838 0.000 1.082 22 F CA 1.064 58.722 58.000 -0.569 0.000 1.360 22 F CB 0.001 38.646 39.000 -0.593 0.000 1.041 22 F HN 0.540 nan 8.300 nan 0.000 0.512 23 Q N -0.043 119.554 119.800 -0.338 0.000 2.167 23 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 23 Q C 2.571 178.506 176.000 -0.108 0.000 0.970 23 Q CA 1.163 56.847 55.803 -0.198 0.000 0.855 23 Q CB -0.619 28.078 28.738 -0.067 0.000 0.911 23 Q HN 0.306 nan 8.270 nan 0.000 0.438 24 V N 1.055 120.885 119.914 -0.140 0.000 2.379 24 V HA -0.206 3.914 4.120 0.000 0.000 0.245 24 V C 2.051 178.117 176.094 -0.047 0.000 1.044 24 V CA 1.604 63.860 62.300 -0.074 0.000 1.036 24 V CB -0.456 31.310 31.823 -0.095 0.000 0.664 24 V HN 0.363 nan 8.190 nan 0.000 0.453 25 E N -0.723 119.407 120.200 -0.117 0.000 2.110 25 E HA -0.212 4.138 4.350 0.000 0.000 0.193 25 E C 2.126 178.836 176.600 0.183 0.000 0.988 25 E CA 1.606 57.997 56.400 -0.015 0.000 0.804 25 E CB -0.238 29.417 29.700 -0.075 0.000 0.745 25 E HN 0.748 nan 8.360 nan 0.000 0.458 26 Y N 0.407 120.757 120.300 0.083 0.000 2.263 26 Y HA -0.133 4.417 4.550 0.000 0.000 0.292 26 Y C 2.651 178.578 175.900 0.046 0.000 1.130 26 Y CA -0.007 58.136 58.100 0.072 0.000 1.179 26 Y CB -0.109 38.396 38.460 0.074 0.000 0.998 26 Y HN 0.082 nan 8.280 nan 0.000 0.532 27 A N 0.880 123.813 122.820 0.188 0.000 1.940 27 A HA -0.231 4.089 4.320 0.000 0.000 0.219 27 A C 2.144 179.785 177.584 0.096 0.000 1.176 27 A CA 1.539 53.645 52.037 0.115 0.000 0.631 27 A CB -0.625 18.425 19.000 0.084 0.000 0.814 27 A HN 0.388 nan 8.150 nan 0.000 0.446 28 R N -0.580 119.976 120.500 0.093 0.000 2.127 28 R HA -0.118 4.222 4.340 0.000 0.000 0.238 28 R C 1.879 178.224 176.300 0.075 0.000 1.134 28 R CA 1.289 57.434 56.100 0.074 0.000 0.975 28 R CB -0.219 30.119 30.300 0.064 0.000 0.865 28 R HN 0.526 nan 8.270 nan 0.000 0.447 29 E N 0.313 120.574 120.200 0.101 0.000 2.153 29 E HA -0.148 4.202 4.350 0.000 0.000 0.194 29 E C 1.866 178.495 176.600 0.048 0.000 0.988 29 E CA 1.160 57.605 56.400 0.075 0.000 0.811 29 E CB -0.105 29.643 29.700 0.079 0.000 0.746 29 E HN 0.339 nan 8.360 nan 0.000 0.466 30 A N 0.911 123.763 122.820 0.053 0.000 1.930 30 A HA -0.102 4.218 4.320 0.000 0.000 0.217 30 A C 2.580 180.181 177.584 0.028 0.000 1.175 30 A CA 1.123 53.181 52.037 0.036 0.000 0.627 30 A CB -0.513 18.513 19.000 0.043 0.000 0.815 30 A HN 0.133 nan 8.150 nan 0.000 0.443 31 V N 0.413 120.347 119.914 0.033 0.000 2.407 31 V HA -0.249 3.871 4.120 0.000 0.000 0.248 31 V C 2.199 178.300 176.094 0.012 0.000 1.055 31 V CA 2.175 64.487 62.300 0.021 0.000 1.049 31 V CB -0.683 31.154 31.823 0.024 0.000 0.662 31 V HN 0.540 nan 8.190 nan 0.000 0.455 32 K N 0.036 120.446 120.400 0.018 0.000 2.442 32 K HA -0.121 4.199 4.320 0.000 0.000 0.198 32 K C 1.804 178.407 176.600 0.004 0.000 1.044 32 K CA 0.847 57.141 56.287 0.011 0.000 0.948 32 K CB -0.111 32.401 32.500 0.019 0.000 0.762 32 K HN 0.467 nan 8.250 nan 0.000 0.472 33 K N 0.277 120.680 120.400 0.004 0.000 2.361 33 K HA 0.053 4.373 4.320 0.000 0.000 0.194 33 K C 1.006 177.602 176.600 -0.006 0.000 1.032 33 K CA -0.098 56.188 56.287 -0.001 0.000 1.048 33 K CB 0.735 33.235 32.500 0.001 0.000 0.842 33 K HN 0.085 nan 8.250 nan 0.000 0.526 34 G N 0.546 109.341 108.800 -0.008 0.000 2.599 34 G HA2 0.065 4.025 3.960 0.000 0.000 0.264 34 G HA3 0.065 4.025 3.960 0.000 0.000 0.264 34 G C -0.429 174.458 174.900 -0.022 0.000 1.200 34 G CA -0.470 44.621 45.100 -0.015 0.000 0.896 34 G HN 0.006 nan 8.290 nan 0.000 0.536 35 S N -0.910 114.774 115.700 -0.027 0.000 2.568 35 S HA 0.272 4.742 4.470 0.000 0.000 0.282 35 S C 0.836 175.412 174.600 -0.040 0.000 1.338 35 S CA -0.193 57.988 58.200 -0.033 0.000 1.045 35 S CB 0.183 63.362 63.200 -0.035 0.000 0.873 35 S HN 0.594 nan 8.310 nan 0.000 0.516 36 T N 3.804 118.332 114.554 -0.044 0.000 2.901 36 T HA 0.524 4.874 4.350 0.000 0.000 0.301 36 T C 0.033 174.696 174.700 -0.062 0.000 1.012 36 T CA -0.140 61.929 62.100 -0.052 0.000 1.135 36 T CB 0.755 69.590 68.868 -0.054 0.000 0.936 36 T HN 0.726 nan 8.240 nan 0.000 0.539 37 A N 2.780 125.559 122.820 -0.068 0.000 2.515 37 A HA 0.880 5.200 4.320 0.000 0.000 0.296 37 A C -1.244 176.291 177.584 -0.082 0.000 1.094 37 A CA -0.959 51.032 52.037 -0.077 0.000 0.718 37 A CB 1.249 20.201 19.000 -0.079 0.000 1.307 37 A HN 0.817 nan 8.150 nan 0.000 0.408 38 L N -1.655 119.518 121.223 -0.083 0.000 2.479 38 L HA 1.050 5.390 4.340 0.000 0.000 0.255 38 L C -0.158 176.672 176.870 -0.066 0.000 1.026 38 L CA -0.289 54.500 54.840 -0.085 0.000 0.842 38 L CB 1.542 43.550 42.059 -0.084 0.000 1.444 38 L HN 1.203 nan 8.230 nan 0.000 0.409 39 G N 0.901 109.664 108.800 -0.062 0.000 2.612 39 G HA2 0.778 4.739 3.960 0.000 0.000 0.298 39 G HA3 0.778 4.739 3.960 0.000 0.000 0.298 39 G C -1.342 173.546 174.900 -0.021 0.000 1.336 39 G CA -0.556 44.534 45.100 -0.017 0.000 0.953 39 G HN 1.193 nan 8.290 nan 0.000 0.482 40 M N 0.060 119.691 119.600 0.052 0.000 2.465 40 M HA 0.636 5.116 4.480 0.000 0.000 0.284 40 M C -1.646 174.776 176.300 0.204 0.000 1.212 40 M CA -0.943 54.400 55.300 0.071 0.000 0.910 40 M CB 2.302 34.972 32.600 0.117 0.000 1.725 40 M HN 0.274 nan 8.290 nan 0.000 0.477 41 K N 2.481 122.987 120.400 0.177 0.000 2.218 41 K HA 0.686 5.006 4.320 0.000 0.000 0.276 41 K C -1.080 175.720 176.600 0.333 0.000 1.022 41 K CA -0.161 56.221 56.287 0.159 0.000 0.946 41 K CB 0.851 33.397 32.500 0.077 0.000 1.000 41 K HN 0.567 nan 8.250 nan 0.000 0.468 42 F N -0.905 119.113 119.950 0.113 0.000 2.790 42 F HA 0.675 5.202 4.527 0.000 0.000 0.337 42 F C -0.708 175.121 175.800 0.048 0.000 1.163 42 F CA -1.787 56.261 58.000 0.081 0.000 0.997 42 F CB 0.341 39.382 39.000 0.069 0.000 1.437 42 F HN 0.393 nan 8.300 nan 0.000 0.512 43 A N 1.254 124.207 122.820 0.223 0.000 2.537 43 A HA 0.177 4.497 4.320 0.000 0.000 0.260 43 A C 0.269 177.798 177.584 -0.093 0.000 1.082 43 A CA 0.513 52.591 52.037 0.069 0.000 0.765 43 A CB -1.903 17.180 19.000 0.139 0.000 1.019 43 A HN 0.958 nan 8.150 nan 0.000 0.507 44 N N 0.311 118.921 118.700 -0.151 0.000 2.708 44 N HA -0.189 4.551 4.740 0.000 0.000 0.249 44 N C 0.285 175.574 175.510 -0.369 0.000 1.097 44 N CA 1.021 53.960 53.050 -0.185 0.000 0.710 44 N CB -0.882 37.557 38.487 -0.080 0.000 1.032 44 N HN 1.257 nan 8.380 nan 0.000 0.551 45 G N -1.721 106.635 108.800 -0.740 0.000 2.608 45 G HA2 0.676 4.636 3.960 0.000 0.000 0.291 45 G HA3 0.676 4.636 3.960 0.000 0.000 0.291 45 G C -1.778 172.484 174.900 -1.064 0.000 1.425 45 G CA -0.161 44.277 45.100 -1.103 0.000 0.787 45 G HN 0.335 nan 8.290 nan 0.000 0.484 46 V N -0.248 119.322 119.914 -0.573 0.000 3.012 46 V HA 0.837 4.957 4.120 0.000 0.000 0.307 46 V C -1.504 174.746 176.094 0.260 0.000 1.166 46 V CA -0.598 61.658 62.300 -0.072 0.000 0.974 46 V CB 1.932 33.742 31.823 -0.022 0.000 1.040 46 V HN 1.487 nan 8.190 nan 0.000 0.428 47 L N 4.229 125.650 121.223 0.330 0.000 2.376 47 L HA 0.870 5.210 4.340 0.000 0.000 0.258 47 L C -1.612 175.336 176.870 0.131 0.000 1.013 47 L CA -0.666 54.323 54.840 0.248 0.000 0.822 47 L CB 2.089 44.251 42.059 0.172 0.000 1.388 47 L HN 0.554 nan 8.230 nan 0.000 0.413 48 L N 2.157 123.423 121.223 0.071 0.000 2.381 48 L HA 0.688 5.028 4.340 0.000 0.000 0.268 48 L C -0.952 175.865 176.870 -0.088 0.000 0.997 48 L CA -0.494 54.346 54.840 -0.000 0.000 0.818 48 L CB 2.263 44.330 42.059 0.012 0.000 1.310 48 L HN 0.596 nan 8.230 nan 0.000 0.416 49 I N 1.302 121.810 120.570 -0.103 0.000 2.533 49 I HA 0.397 4.567 4.170 0.000 0.000 0.290 49 I C -0.548 175.504 176.117 -0.107 0.000 1.056 49 I CA -0.373 60.845 61.300 -0.137 0.000 1.057 49 I CB 2.286 40.189 38.000 -0.161 0.000 1.240 49 I HN 0.459 nan 8.210 nan 0.000 0.423 50 S N 3.761 119.401 115.700 -0.101 0.000 2.532 50 S HA 0.321 4.791 4.470 0.000 0.000 0.299 50 S C -0.893 173.664 174.600 -0.073 0.000 1.105 50 S CA -0.620 57.531 58.200 -0.083 0.000 1.018 50 S CB 1.357 64.511 63.200 -0.077 0.000 1.021 50 S HN 0.615 nan 8.310 nan 0.000 0.483 51 D N 2.751 123.111 120.400 -0.066 0.000 2.382 51 D HA 0.266 4.906 4.640 0.000 0.000 0.240 51 D C -0.541 175.732 176.300 -0.045 0.000 1.146 51 D CA 0.378 54.346 54.000 -0.054 0.000 0.897 51 D CB 0.627 41.395 40.800 -0.053 0.000 1.197 51 D HN 0.433 nan 8.370 nan 0.000 0.432 52 K N 1.951 122.330 120.400 -0.036 0.000 2.323 52 K HA 0.274 4.594 4.320 0.000 0.000 0.259 52 K C -0.083 176.502 176.600 -0.024 0.000 0.947 52 K CA -0.610 55.659 56.287 -0.030 0.000 0.819 52 K CB 1.526 34.011 32.500 -0.024 0.000 1.109 52 K HN 0.156 nan 8.250 nan 0.000 0.429 53 K N 2.256 122.642 120.400 -0.023 0.000 3.006 53 K HA 0.108 4.428 4.320 0.000 0.000 0.265 53 K C -0.572 176.019 176.600 -0.015 0.000 1.279 53 K CA -0.155 56.121 56.287 -0.019 0.000 1.229 53 K CB 0.086 32.575 32.500 -0.018 0.000 1.555 53 K HN 0.235 nan 8.250 nan 0.000 0.300 54 V N 2.504 122.410 119.914 -0.014 0.000 2.405 54 V HA 0.050 4.171 4.120 0.000 0.000 0.264 54 V C 0.971 177.060 176.094 -0.009 0.000 1.048 54 V CA -0.101 62.193 62.300 -0.011 0.000 0.966 54 V CB 0.725 32.543 31.823 -0.009 0.000 1.015 54 V HN 0.475 nan 8.190 nan 0.000 0.477 55 R N 4.370 124.865 120.500 -0.008 0.000 1.741 55 R HA 0.261 4.601 4.340 0.000 0.000 0.135 55 R C 1.258 177.554 176.300 -0.005 0.000 2.034 55 R CA 0.619 56.715 56.100 -0.007 0.000 1.732 55 R CB -0.795 29.502 30.300 -0.007 0.000 1.201 55 R HN 0.554 nan 8.270 nan 0.000 0.485 56 S N 0.614 116.311 115.700 -0.005 0.000 2.558 56 S HA -0.031 4.439 4.470 0.000 0.000 0.291 56 S C 1.111 175.709 174.600 -0.003 0.000 1.306 56 S CA 0.260 58.458 58.200 -0.004 0.000 1.056 56 S CB 0.253 63.450 63.200 -0.003 0.000 0.836 56 S HN 0.454 nan 8.310 nan 0.000 0.504 57 R N 4.102 124.601 120.500 -0.002 0.000 2.328 57 R HA 0.039 4.379 4.340 0.000 0.000 0.207 57 R C 1.246 177.545 176.300 -0.002 0.000 1.056 57 R CA 1.092 57.191 56.100 -0.002 0.000 1.016 57 R CB -0.407 29.893 30.300 -0.001 0.000 0.872 57 R HN 0.656 nan 8.270 nan 0.000 0.471 58 L N 0.483 121.704 121.223 -0.002 0.000 2.492 58 L HA 0.186 4.527 4.340 0.000 0.000 0.223 58 L C 1.014 177.883 176.870 -0.002 0.000 1.132 58 L CA -0.064 54.775 54.840 -0.002 0.000 0.850 58 L CB -0.082 41.976 42.059 -0.002 0.000 0.966 58 L HN 0.189 nan 8.230 nan 0.000 0.454 59 I N 1.151 121.719 120.570 -0.002 0.000 2.529 59 I HA 0.020 4.190 4.170 0.000 0.000 0.284 59 I C 0.589 176.704 176.117 -0.002 0.000 1.082 59 I CA 0.057 61.355 61.300 -0.003 0.000 1.406 59 I CB 1.040 39.038 38.000 -0.004 0.000 1.405 59 I HN 0.077 nan 8.210 nan 0.000 0.548 60 E N 6.701 126.900 120.200 -0.003 0.000 2.166 60 E HA -0.009 4.341 4.350 0.000 0.000 0.279 60 E C 0.965 177.564 176.600 -0.003 0.000 1.095 60 E CA -0.108 56.291 56.400 -0.002 0.000 0.888 60 E CB 0.862 30.561 29.700 -0.002 0.000 1.041 60 E HN 0.516 nan 8.360 nan 0.000 0.414 61 Q N 3.404 123.203 119.800 -0.002 0.000 2.096 61 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 61 Q C 1.115 177.114 176.000 -0.002 0.000 0.982 61 Q CA 1.545 57.347 55.803 -0.002 0.000 0.850 61 Q CB -0.273 28.465 28.738 0.001 0.000 0.901 61 Q HN 0.358 nan 8.270 nan 0.000 0.422 62 N N 0.492 119.192 118.700 -0.000 0.000 2.571 62 N HA -0.024 4.716 4.740 0.000 0.000 0.189 62 N C 0.070 175.577 175.510 -0.004 0.000 1.154 62 N CA 0.517 53.567 53.050 -0.000 0.000 0.907 62 N CB 0.290 38.778 38.487 0.002 0.000 0.977 62 N HN 0.104 nan 8.380 nan 0.000 0.449 63 S N -0.118 115.578 115.700 -0.006 0.000 2.747 63 S HA 0.519 4.989 4.470 0.000 0.000 0.300 63 S C 0.188 174.781 174.600 -0.013 0.000 1.121 63 S CA -0.683 57.512 58.200 -0.009 0.000 0.995 63 S CB 0.407 63.603 63.200 -0.006 0.000 1.113 63 S HN 0.094 nan 8.310 nan 0.000 0.547 64 I N 1.610 122.172 120.570 -0.014 0.000 5.115 64 I HA -0.173 3.997 4.170 0.000 0.000 0.126 64 I C 0.071 176.173 176.117 -0.025 0.000 1.316 64 I CA 0.571 61.860 61.300 -0.018 0.000 2.641 64 I CB -1.265 36.726 38.000 -0.014 0.000 2.272 64 I HN 0.463 nan 8.210 nan 0.000 0.321 65 E N 2.505 122.688 120.200 -0.028 0.000 2.392 65 E HA 0.045 4.395 4.350 0.000 0.000 0.264 65 E C 1.259 177.830 176.600 -0.049 0.000 1.024 65 E CA -0.081 56.297 56.400 -0.036 0.000 0.903 65 E CB 0.587 30.265 29.700 -0.037 0.000 0.963 65 E HN 0.412 nan 8.360 nan 0.000 0.432 66 K N 1.255 121.623 120.400 -0.054 0.000 2.228 66 K HA 0.102 4.422 4.320 0.000 0.000 0.202 66 K C 0.681 177.228 176.600 -0.089 0.000 1.051 66 K CA 0.462 56.709 56.287 -0.067 0.000 0.960 66 K CB 0.169 32.631 32.500 -0.062 0.000 0.743 66 K HN 0.431 nan 8.250 nan 0.000 0.458 67 I N 2.158 122.674 120.570 -0.090 0.000 2.371 67 I HA 0.040 4.210 4.170 0.000 0.000 0.290 67 I C -0.561 175.482 176.117 -0.123 0.000 1.028 67 I CA -0.121 61.108 61.300 -0.118 0.000 1.345 67 I CB 1.144 39.076 38.000 -0.113 0.000 1.407 67 I HN 0.014 nan 8.210 nan 0.000 0.501 68 Q N 6.181 125.891 119.800 -0.150 0.000 2.323 68 Q HA 0.531 4.871 4.340 0.000 0.000 0.271 68 Q C -1.151 174.749 176.000 -0.167 0.000 1.048 68 Q CA -0.615 55.108 55.803 -0.132 0.000 0.792 68 Q CB 2.870 31.547 28.738 -0.100 0.000 1.280 68 Q HN 0.535 nan 8.270 nan 0.000 0.441 69 L N 3.283 124.409 121.223 -0.162 0.000 2.410 69 L HA 0.104 4.444 4.340 0.000 0.000 0.273 69 L C 0.548 177.371 176.870 -0.078 0.000 1.152 69 L CA -0.195 54.540 54.840 -0.174 0.000 0.855 69 L CB 0.335 42.305 42.059 -0.149 0.000 1.129 69 L HN 0.699 nan 8.230 nan 0.000 0.463 70 I N 0.907 121.456 120.570 -0.034 0.000 2.628 70 I HA 0.033 4.203 4.170 0.000 0.000 0.255 70 I C 0.715 176.854 176.117 0.037 0.000 1.119 70 I CA 0.995 62.319 61.300 0.039 0.000 1.448 70 I CB -0.801 37.280 38.000 0.135 0.000 1.133 70 I HN 0.732 nan 8.210 nan 0.000 0.438 71 D N -1.533 118.894 120.400 0.046 0.000 3.009 71 D HA 0.089 4.729 4.640 0.000 0.000 0.318 71 D C 0.283 176.578 176.300 -0.009 0.000 1.273 71 D CA -0.407 53.614 54.000 0.034 0.000 1.001 71 D CB 0.249 41.100 40.800 0.086 0.000 1.411 71 D HN -0.298 nan 8.370 nan 0.000 0.577 72 D N -1.539 118.791 120.400 -0.117 0.000 2.310 72 D HA -0.042 4.598 4.640 0.000 0.000 0.212 72 D C 0.490 176.564 176.300 -0.378 0.000 0.965 72 D CA 1.146 54.945 54.000 -0.335 0.000 0.879 72 D CB -0.034 40.409 40.800 -0.595 0.000 0.921 72 D HN 0.394 nan 8.370 nan 0.000 0.510 73 Y N -0.889 119.548 120.300 0.228 0.000 2.500 73 Y HA 0.273 4.823 4.550 0.000 0.000 0.246 73 Y C 0.116 176.229 175.900 0.354 0.000 1.146 73 Y CA -0.342 57.903 58.100 0.242 0.000 1.230 73 Y CB 1.190 39.722 38.460 0.120 0.000 1.214 73 Y HN -0.320 nan 8.280 nan 0.000 0.526 74 V N 0.341 120.519 119.914 0.440 0.000 2.733 74 V HA 0.862 4.982 4.120 0.000 0.000 0.306 74 V C -0.520 175.644 176.094 0.116 0.000 1.084 74 V CA -1.136 61.384 62.300 0.366 0.000 0.905 74 V CB 1.455 33.442 31.823 0.272 0.000 1.010 74 V HN 0.083 nan 8.190 nan 0.000 0.424 75 A N 3.021 125.860 122.820 0.032 0.000 2.527 75 A HA 1.076 5.396 4.320 0.000 0.000 0.293 75 A C -0.606 176.919 177.584 -0.099 0.000 1.117 75 A CA -0.218 51.674 52.037 -0.241 0.000 0.723 75 A CB 2.116 20.635 19.000 -0.802 0.000 1.313 75 A HN 1.749 nan 8.150 nan 0.000 0.411 76 A N -0.332 122.359 122.820 -0.215 0.000 2.454 76 A HA 0.832 5.152 4.320 0.000 0.000 0.302 76 A C -1.247 176.173 177.584 -0.274 0.000 1.079 76 A CA -0.560 51.256 52.037 -0.368 0.000 0.731 76 A CB 1.606 20.224 19.000 -0.636 0.000 1.299 76 A HN 2.079 nan 8.150 nan 0.000 0.413 77 V N 0.913 120.664 119.914 -0.271 0.000 2.876 77 V HA 0.870 4.990 4.120 0.000 0.000 0.312 77 V C -0.192 175.784 176.094 -0.197 0.000 1.085 77 V CA 0.442 62.628 62.300 -0.190 0.000 0.945 77 V CB 2.451 34.194 31.823 -0.133 0.000 1.017 77 V HN 1.573 nan 8.190 nan 0.000 0.428 78 T N 1.887 116.353 114.554 -0.146 0.000 2.901 78 T HA 0.811 5.161 4.350 0.000 0.000 0.293 78 T C -0.593 174.060 174.700 -0.078 0.000 1.084 78 T CA -0.618 61.410 62.100 -0.120 0.000 1.008 78 T CB 1.778 70.579 68.868 -0.112 0.000 1.170 78 T HN 1.031 nan 8.240 nan 0.000 0.509 79 S N -0.638 115.029 115.700 -0.056 0.000 2.541 79 S HA 0.829 5.299 4.470 0.000 0.000 0.271 79 S C 0.063 174.652 174.600 -0.018 0.000 1.133 79 S CA 0.640 58.818 58.200 -0.037 0.000 0.876 79 S CB 0.912 64.091 63.200 -0.035 0.000 1.105 79 S HN 2.246 nan 8.310 nan 0.000 0.470 80 G N 2.435 111.229 108.800 -0.010 0.000 2.295 80 G HA2 -0.030 3.931 3.960 0.000 0.000 0.195 80 G HA3 -0.030 3.931 3.960 0.000 0.000 0.195 80 G C -1.373 173.531 174.900 0.008 0.000 1.269 80 G CA -0.557 44.547 45.100 0.006 0.000 1.170 80 G HN 1.016 nan 8.290 nan 0.000 0.511 81 L N 1.395 122.630 121.223 0.021 0.000 2.500 81 L HA 0.240 4.580 4.340 0.000 0.000 0.272 81 L C 2.122 179.003 176.870 0.019 0.000 1.149 81 L CA 0.250 55.104 54.840 0.023 0.000 0.897 81 L CB 1.125 43.205 42.059 0.035 0.000 1.178 81 L HN 0.623 nan 8.230 nan 0.000 0.473 82 V N 4.545 124.464 119.914 0.009 0.000 2.427 82 V HA -0.232 3.888 4.120 0.000 0.000 0.248 82 V C 2.261 178.361 176.094 0.010 0.000 1.051 82 V CA 2.169 64.471 62.300 0.002 0.000 1.048 82 V CB 0.176 31.996 31.823 -0.004 0.000 0.666 82 V HN 0.975 nan 8.190 nan 0.000 0.456 83 A N -0.358 122.474 122.820 0.018 0.000 1.898 83 A HA -0.197 4.123 4.320 0.000 0.000 0.216 83 A C 1.893 179.506 177.584 0.047 0.000 1.181 83 A CA 1.908 53.961 52.037 0.027 0.000 0.620 83 A CB -0.844 18.171 19.000 0.026 0.000 0.819 83 A HN 0.599 nan 8.150 nan 0.000 0.442 84 D N 0.228 120.668 120.400 0.067 0.000 2.104 84 D HA -0.094 4.546 4.640 0.000 0.000 0.194 84 D C 2.218 178.565 176.300 0.078 0.000 0.994 84 D CA 1.682 55.762 54.000 0.134 0.000 0.830 84 D CB -0.398 40.501 40.800 0.165 0.000 0.959 84 D HN 0.419 nan 8.370 nan 0.000 0.452 85 A N 0.575 123.411 122.820 0.027 0.000 1.902 85 A HA -0.220 4.100 4.320 0.000 0.000 0.217 85 A C 2.166 179.735 177.584 -0.025 0.000 1.181 85 A CA 1.812 53.836 52.037 -0.021 0.000 0.623 85 A CB -0.557 18.425 19.000 -0.030 0.000 0.818 85 A HN 0.155 nan 8.150 nan 0.000 0.443 86 R N -0.408 120.090 120.500 -0.004 0.000 2.091 86 R HA -0.109 4.231 4.340 0.000 0.000 0.238 86 R C 1.939 178.248 176.300 0.016 0.000 1.136 86 R CA 1.825 57.926 56.100 0.002 0.000 0.959 86 R CB -0.462 29.844 30.300 0.009 0.000 0.856 86 R HN 0.295 nan 8.270 nan 0.000 0.437 87 V N 1.394 121.326 119.914 0.031 0.000 2.332 87 V HA -0.264 3.856 4.120 0.000 0.000 0.248 87 V C 2.339 178.444 176.094 0.019 0.000 1.055 87 V CA 1.779 64.109 62.300 0.050 0.000 1.038 87 V CB -0.358 31.526 31.823 0.101 0.000 0.651 87 V HN 0.353 nan 8.190 nan 0.000 0.450 88 L N -0.815 120.363 121.223 -0.076 0.000 2.109 88 L HA -0.103 4.237 4.340 0.000 0.000 0.207 88 L C 2.439 179.341 176.870 0.053 0.000 1.086 88 L CA 0.851 55.619 54.840 -0.120 0.000 0.760 88 L CB -0.582 41.313 42.059 -0.274 0.000 0.910 88 L HN 0.179 nan 8.230 nan 0.000 0.437 89 V N -0.119 119.809 119.914 0.023 0.000 2.343 89 V HA -0.283 3.837 4.120 0.000 0.000 0.247 89 V C 2.129 178.265 176.094 0.070 0.000 1.051 89 V CA 1.837 64.163 62.300 0.043 0.000 1.036 89 V CB -0.510 31.305 31.823 -0.014 0.000 0.654 89 V HN 0.438 nan 8.190 nan 0.000 0.451 90 D N -0.404 120.034 120.400 0.064 0.000 2.104 90 D HA -0.208 4.433 4.640 0.000 0.000 0.194 90 D C 1.909 178.259 176.300 0.082 0.000 0.994 90 D CA 1.490 55.527 54.000 0.061 0.000 0.830 90 D CB -0.389 40.448 40.800 0.063 0.000 0.959 90 D HN 0.465 nan 8.370 nan 0.000 0.452 91 F N 1.746 121.684 119.950 -0.021 0.000 2.095 91 F HA -0.223 4.304 4.527 0.000 0.000 0.298 91 F C 2.277 178.071 175.800 -0.010 0.000 1.104 91 F CA 1.889 59.874 58.000 -0.025 0.000 1.232 91 F CB -0.195 38.768 39.000 -0.062 0.000 0.987 91 F HN -0.053 nan 8.300 nan 0.000 0.475 92 A N 0.524 123.464 122.820 0.200 0.000 1.908 92 A HA -0.210 4.110 4.320 0.000 0.000 0.218 92 A C 2.296 179.878 177.584 -0.002 0.000 1.181 92 A CA 1.848 53.956 52.037 0.118 0.000 0.627 92 A CB -0.766 18.418 19.000 0.307 0.000 0.818 92 A HN 0.486 nan 8.150 nan 0.000 0.445 93 R N -0.773 119.732 120.500 0.008 0.000 2.073 93 R HA -0.042 4.298 4.340 0.000 0.000 0.234 93 R C 2.013 178.272 176.300 -0.067 0.000 1.134 93 R CA 1.682 57.774 56.100 -0.014 0.000 0.952 93 R CB -0.442 29.856 30.300 -0.003 0.000 0.850 93 R HN 0.575 nan 8.270 nan 0.000 0.433 94 I N -0.171 120.327 120.570 -0.120 0.000 2.252 94 I HA -0.251 3.919 4.170 0.000 0.000 0.245 94 I C 2.532 178.518 176.117 -0.218 0.000 1.102 94 I CA 0.968 62.175 61.300 -0.155 0.000 1.385 94 I CB -0.223 37.679 38.000 -0.164 0.000 1.064 94 I HN 0.139 nan 8.210 nan 0.000 0.414 95 S N 0.400 115.888 115.700 -0.354 0.000 2.383 95 S HA -0.205 4.265 4.470 0.000 0.000 0.229 95 S C 2.211 176.715 174.600 -0.159 0.000 1.030 95 S CA 1.489 59.483 58.200 -0.343 0.000 1.002 95 S CB -0.207 62.696 63.200 -0.495 0.000 0.829 95 S HN 0.486 nan 8.310 nan 0.000 0.467 96 A N 1.173 123.929 122.820 -0.106 0.000 1.877 96 A HA -0.122 4.198 4.320 0.000 0.000 0.216 96 A C 2.201 179.773 177.584 -0.020 0.000 1.186 96 A CA 1.545 53.559 52.037 -0.038 0.000 0.620 96 A CB -0.777 18.224 19.000 0.000 0.000 0.822 96 A HN 0.516 nan 8.150 nan 0.000 0.443 97 Q N -0.155 119.625 119.800 -0.034 0.000 2.084 97 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 97 Q C 2.181 178.159 176.000 -0.036 0.000 0.978 97 Q CA 1.900 57.687 55.803 -0.025 0.000 0.844 97 Q CB -0.604 28.115 28.738 -0.032 0.000 0.898 97 Q HN 0.834 nan 8.270 nan 0.000 0.426 98 Q N 0.352 120.114 119.800 -0.064 0.000 2.061 98 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 98 Q C 2.081 178.050 176.000 -0.051 0.000 0.984 98 Q CA 1.628 57.389 55.803 -0.071 0.000 0.846 98 Q CB -0.163 28.517 28.738 -0.097 0.000 0.902 98 Q HN 0.501 nan 8.270 nan 0.000 0.421 99 E N 1.075 121.269 120.200 -0.010 0.000 2.077 99 E HA -0.200 4.150 4.350 0.000 0.000 0.193 99 E C 1.725 178.387 176.600 0.103 0.000 0.989 99 E CA 1.004 57.453 56.400 0.082 0.000 0.800 99 E CB 0.150 29.918 29.700 0.113 0.000 0.746 99 E HN 0.188 nan 8.360 nan 0.000 0.452 100 K N 0.061 120.495 120.400 0.057 0.000 2.097 100 K HA -0.116 4.204 4.320 0.000 0.000 0.206 100 K C 2.165 178.777 176.600 0.020 0.000 1.049 100 K CA 1.342 57.663 56.287 0.057 0.000 0.933 100 K CB -0.004 32.524 32.500 0.046 0.000 0.717 100 K HN 0.066 nan 8.250 nan 0.000 0.442 101 V N 1.135 121.037 119.914 -0.020 0.000 2.358 101 V HA -0.238 3.882 4.120 0.000 0.000 0.246 101 V C 2.151 178.184 176.094 -0.103 0.000 1.047 101 V CA 2.040 64.311 62.300 -0.049 0.000 1.035 101 V CB -0.542 31.248 31.823 -0.055 0.000 0.658 101 V HN 0.396 nan 8.190 nan 0.000 0.452 102 T N -0.772 113.668 114.554 -0.190 0.000 2.674 102 T HA -0.175 4.175 4.350 0.000 0.000 0.265 102 T C 1.614 176.027 174.700 -0.479 0.000 1.039 102 T CA 2.070 63.919 62.100 -0.418 0.000 1.150 102 T CB -0.274 68.185 68.868 -0.681 0.000 0.864 102 T HN 0.551 nan 8.240 nan 0.000 0.427 103 Y N -0.272 120.019 120.300 -0.015 0.000 2.462 103 Y HA 0.437 4.987 4.550 0.000 0.000 0.253 103 Y C 2.058 177.952 175.900 -0.011 0.000 1.095 103 Y CA -0.135 57.957 58.100 -0.014 0.000 1.283 103 Y CB 0.135 38.585 38.460 -0.017 0.000 1.138 103 Y HN 0.339 nan 8.280 nan 0.000 0.522 104 G N 0.365 109.228 108.800 0.106 0.000 2.217 104 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 104 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 104 G C 0.281 175.223 174.900 0.070 0.000 0.990 104 G CA 0.324 45.465 45.100 0.068 0.000 0.627 104 G HN 0.680 nan 8.290 nan 0.000 0.522 105 S N -1.501 114.257 115.700 0.097 0.000 2.611 105 S HA 0.687 5.157 4.470 0.000 0.000 0.268 105 S C -1.045 173.594 174.600 0.065 0.000 1.156 105 S CA -0.380 57.856 58.200 0.061 0.000 0.817 105 S CB 2.032 65.242 63.200 0.018 0.000 1.122 105 S HN 1.260 nan 8.310 nan 0.000 0.466 106 L N 2.898 124.142 121.223 0.035 0.000 2.272 106 L HA 0.523 4.863 4.340 0.000 0.000 0.284 106 L C 0.360 177.217 176.870 -0.023 0.000 1.045 106 L CA -0.474 54.376 54.840 0.018 0.000 0.842 106 L CB 0.798 42.881 42.059 0.040 0.000 1.224 106 L HN 0.763 nan 8.230 nan 0.000 0.430 107 V N 3.532 123.412 119.914 -0.057 0.000 2.346 107 V HA -0.007 4.113 4.120 0.000 0.000 0.244 107 V C 0.733 176.796 176.094 -0.052 0.000 1.037 107 V CA 1.070 63.328 62.300 -0.069 0.000 1.029 107 V CB -0.354 31.406 31.823 -0.105 0.000 0.663 107 V HN 0.785 nan 8.190 nan 0.000 0.454 108 N N -0.586 118.082 118.700 -0.054 0.000 2.504 108 N HA 0.317 5.057 4.740 0.000 0.000 0.280 108 N C 0.323 175.810 175.510 -0.038 0.000 1.052 108 N CA -0.276 52.757 53.050 -0.028 0.000 0.887 108 N CB 1.662 40.125 38.487 -0.041 0.000 1.323 108 N HN 0.115 nan 8.380 nan 0.000 0.509 109 I N 1.812 122.387 120.570 0.009 0.000 2.423 109 I HA -0.232 3.938 4.170 0.000 0.000 0.254 109 I C 2.110 178.085 176.117 -0.236 0.000 1.151 109 I CA 0.976 62.257 61.300 -0.032 0.000 1.421 109 I CB 0.109 38.178 38.000 0.115 0.000 1.079 109 I HN 0.674 nan 8.210 nan 0.000 0.431 110 E N 1.280 121.328 120.200 -0.252 0.000 2.160 110 E HA -0.263 4.087 4.350 0.000 0.000 0.195 110 E C 1.727 178.072 176.600 -0.424 0.000 0.991 110 E CA 1.756 57.797 56.400 -0.599 0.000 0.810 110 E CB 0.012 29.568 29.700 -0.241 0.000 0.742 110 E HN 0.586 nan 8.360 nan 0.000 0.466 111 N N 0.204 118.758 118.700 -0.243 0.000 2.216 111 N HA -0.132 4.608 4.740 0.000 0.000 0.183 111 N C 1.722 177.117 175.510 -0.191 0.000 1.017 111 N CA 0.901 53.844 53.050 -0.179 0.000 0.861 111 N CB -0.154 38.263 38.487 -0.117 0.000 0.986 111 N HN 0.113 nan 8.380 nan 0.000 0.428 112 L N 0.760 121.851 121.223 -0.219 0.000 2.012 112 L HA -0.093 4.247 4.340 0.000 0.000 0.210 112 L C 1.761 178.408 176.870 -0.371 0.000 1.073 112 L CA 1.452 56.151 54.840 -0.236 0.000 0.748 112 L CB -0.530 41.398 42.059 -0.219 0.000 0.891 112 L HN -0.010 nan 8.230 nan 0.000 0.431 113 V N -0.202 119.366 119.914 -0.576 0.000 2.343 113 V HA -0.305 3.815 4.120 0.000 0.000 0.247 113 V C 2.614 178.477 176.094 -0.385 0.000 1.051 113 V CA 2.130 64.003 62.300 -0.712 0.000 1.036 113 V CB -0.735 30.555 31.823 -0.888 0.000 0.654 113 V HN 0.473 nan 8.190 nan 0.000 0.451 114 K N -0.277 119.938 120.400 -0.308 0.000 2.097 114 K HA -0.147 4.173 4.320 0.000 0.000 0.206 114 K C 2.393 178.944 176.600 -0.082 0.000 1.049 114 K CA 1.319 57.506 56.287 -0.166 0.000 0.933 114 K CB -0.234 32.183 32.500 -0.138 0.000 0.717 114 K HN 0.408 nan 8.250 nan 0.000 0.442 115 R N 0.454 120.921 120.500 -0.054 0.000 2.081 115 R HA -0.111 4.229 4.340 0.000 0.000 0.235 115 R C 2.318 178.707 176.300 0.149 0.000 1.131 115 R CA 1.320 57.466 56.100 0.076 0.000 0.960 115 R CB -0.494 29.870 30.300 0.106 0.000 0.856 115 R HN 0.019 nan 8.270 nan 0.000 0.436 116 V N 1.069 121.037 119.914 0.091 0.000 2.261 116 V HA -0.246 3.874 4.120 0.000 0.000 0.246 116 V C 2.484 178.506 176.094 -0.120 0.000 1.047 116 V CA 2.022 64.328 62.300 0.010 0.000 1.015 116 V CB -0.800 31.049 31.823 0.043 0.000 0.642 116 V HN 0.407 nan 8.190 nan 0.000 0.446 117 A N -0.195 122.579 122.820 -0.077 0.000 1.972 117 A HA -0.252 4.068 4.320 0.000 0.000 0.219 117 A C 1.947 179.509 177.584 -0.037 0.000 1.169 117 A CA 2.016 54.022 52.037 -0.051 0.000 0.635 117 A CB -0.592 18.386 19.000 -0.036 0.000 0.810 117 A HN 0.560 nan 8.150 nan 0.000 0.446 118 D N -0.966 119.416 120.400 -0.031 0.000 2.144 118 D HA -0.130 4.510 4.640 0.000 0.000 0.200 118 D C 2.063 178.362 176.300 -0.003 0.000 0.978 118 D CA 1.632 55.636 54.000 0.006 0.000 0.833 118 D CB -0.342 40.475 40.800 0.029 0.000 0.961 118 D HN 0.596 nan 8.370 nan 0.000 0.470 119 Q N 0.310 120.037 119.800 -0.122 0.000 2.050 119 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 119 Q C 2.062 178.028 176.000 -0.057 0.000 0.980 119 Q CA 1.419 57.090 55.803 -0.220 0.000 0.840 119 Q CB -0.205 28.055 28.738 -0.796 0.000 0.898 119 Q HN 0.256 nan 8.270 nan 0.000 0.424 120 M N -0.287 119.246 119.600 -0.113 0.000 2.132 120 M HA -0.168 4.312 4.480 0.000 0.000 0.263 120 M C 2.315 178.713 176.300 0.163 0.000 1.065 120 M CA 1.631 56.967 55.300 0.059 0.000 1.122 120 M CB -0.371 32.208 32.600 -0.035 0.000 1.365 120 M HN 0.279 nan 8.290 nan 0.000 0.411 121 Q N 1.018 120.881 119.800 0.105 0.000 2.084 121 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 121 Q C 1.852 177.960 176.000 0.179 0.000 0.978 121 Q CA 1.822 57.693 55.803 0.113 0.000 0.844 121 Q CB -0.322 28.462 28.738 0.077 0.000 0.898 121 Q HN 0.644 nan 8.270 nan 0.000 0.426 122 Q N -0.828 119.117 119.800 0.242 0.000 2.124 122 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 122 Q C 1.039 177.244 176.000 0.341 0.000 0.977 122 Q CA 1.282 57.278 55.803 0.321 0.000 0.850 122 Q CB -0.062 28.826 28.738 0.250 0.000 0.901 122 Q HN 0.424 nan 8.270 nan 0.000 0.429 123 Y N -0.038 120.325 120.300 0.104 0.000 2.578 123 Y HA -0.021 4.529 4.550 0.000 0.000 0.297 123 Y C 2.036 177.947 175.900 0.019 0.000 1.176 123 Y CA 1.277 59.400 58.100 0.038 0.000 1.315 123 Y CB 0.051 38.470 38.460 -0.067 0.000 1.031 123 Y HN 0.288 nan 8.280 nan 0.000 0.524 124 T N -4.589 110.055 114.554 0.150 0.000 3.023 124 T HA 0.064 4.414 4.350 0.000 0.000 0.253 124 T C 1.429 176.106 174.700 -0.039 0.000 1.038 124 T CA 0.288 62.407 62.100 0.031 0.000 0.962 124 T CB 0.290 69.160 68.868 0.005 0.000 1.018 124 T HN 0.347 nan 8.240 nan 0.000 0.521 125 Q N -0.783 119.017 119.800 -0.001 0.000 2.422 125 Q HA 0.324 4.664 4.340 0.000 0.000 0.255 125 Q C -0.740 175.103 176.000 -0.262 0.000 0.864 125 Q CA -0.258 55.457 55.803 -0.146 0.000 0.968 125 Q CB 0.590 29.222 28.738 -0.177 0.000 1.130 125 Q HN 0.633 nan 8.270 nan 0.000 0.556 126 Y N -0.141 120.105 120.300 -0.091 0.000 2.334 126 Y HA 0.542 5.092 4.550 0.000 0.000 0.328 126 Y C 0.853 176.680 175.900 -0.123 0.000 1.130 126 Y CA -0.563 57.471 58.100 -0.109 0.000 1.163 126 Y CB 1.416 39.789 38.460 -0.144 0.000 1.207 126 Y HN 0.055 nan 8.280 nan 0.000 0.471 127 G N 0.177 108.995 108.800 0.030 0.000 2.606 127 G HA2 0.403 4.363 3.960 0.000 0.000 0.252 127 G HA3 0.403 4.363 3.960 0.000 0.000 0.252 127 G C 0.819 175.706 174.900 -0.022 0.000 1.206 127 G CA -0.004 45.090 45.100 -0.010 0.000 0.861 127 G HN 1.222 nan 8.290 nan 0.000 0.561 128 G N -2.049 106.728 108.800 -0.037 0.000 2.195 128 G HA2 0.046 4.006 3.960 0.000 0.000 0.246 128 G HA3 0.046 4.006 3.960 0.000 0.000 0.246 128 G C 0.304 175.156 174.900 -0.079 0.000 0.984 128 G CA 0.811 45.881 45.100 -0.051 0.000 0.633 128 G HN 2.207 nan 8.290 nan 0.000 0.525 129 V N -2.299 117.556 119.914 -0.099 0.000 3.049 129 V HA 0.936 5.056 4.120 0.000 0.000 0.309 129 V C -0.184 175.877 176.094 -0.054 0.000 1.148 129 V CA -0.728 61.501 62.300 -0.118 0.000 0.990 129 V CB 1.660 33.282 31.823 -0.334 0.000 1.039 129 V HN 1.011 nan 8.190 nan 0.000 0.430 130 R N 1.699 122.191 120.500 -0.014 0.000 2.643 130 R HA 0.811 5.152 4.340 0.000 0.000 0.272 130 R C -2.821 173.487 176.300 0.014 0.000 0.995 130 R CA -1.815 54.285 56.100 0.000 0.000 1.032 130 R CB 1.065 31.364 30.300 -0.002 0.000 1.126 130 R HN 0.500 nan 8.270 nan 0.000 0.505 131 P HA -0.040 nan 4.420 nan 0.000 0.271 131 P C -1.115 176.153 177.300 -0.053 0.000 1.233 131 P CA -0.008 63.114 63.100 0.037 0.000 0.789 131 P CB 0.191 31.926 31.700 0.058 0.000 0.951 132 Y N -0.307 119.987 120.300 -0.011 0.000 2.425 132 Y HA 0.318 4.868 4.550 0.000 0.000 0.331 132 Y C 1.845 177.736 175.900 -0.014 0.000 1.157 132 Y CA 0.328 58.398 58.100 -0.050 0.000 1.372 132 Y CB 0.057 38.445 38.460 -0.119 0.000 1.253 132 Y HN 0.383 nan 8.280 nan 0.000 0.536 133 G N 2.967 111.847 108.800 0.133 0.000 3.717 133 G HA2 0.433 4.393 3.960 0.000 0.000 0.258 133 G HA3 0.433 4.393 3.960 0.000 0.000 0.258 133 G C -1.020 173.925 174.900 0.074 0.000 1.088 133 G CA -0.134 45.018 45.100 0.087 0.000 1.737 133 G HN 0.390 nan 8.290 nan 0.000 0.648 134 V N -0.230 119.731 119.914 0.077 0.000 2.808 134 V HA 0.564 4.685 4.120 0.000 0.000 0.308 134 V C -0.300 175.807 176.094 0.021 0.000 1.099 134 V CA -0.816 61.505 62.300 0.034 0.000 0.920 134 V CB 2.100 33.930 31.823 0.012 0.000 1.014 134 V HN 0.249 nan 8.190 nan 0.000 0.425 135 S N 3.901 119.603 115.700 0.003 0.000 2.501 135 S HA 0.895 5.365 4.470 0.000 0.000 0.301 135 S C -0.892 173.687 174.600 -0.034 0.000 1.096 135 S CA -0.506 57.697 58.200 0.004 0.000 1.063 135 S CB 1.513 64.719 63.200 0.011 0.000 1.042 135 S HN 0.471 nan 8.310 nan 0.000 0.494 136 L N 2.430 123.636 121.223 -0.029 0.000 2.370 136 L HA 0.653 4.993 4.340 0.000 0.000 0.266 136 L C -0.757 176.063 176.870 -0.083 0.000 1.002 136 L CA -0.346 54.409 54.840 -0.141 0.000 0.818 136 L CB 1.223 43.117 42.059 -0.275 0.000 1.325 136 L HN 0.545 nan 8.230 nan 0.000 0.418 137 I N 1.776 122.246 120.570 -0.167 0.000 2.378 137 I HA 0.414 4.585 4.170 0.000 0.000 0.291 137 I C -1.037 174.988 176.117 -0.155 0.000 0.992 137 I CA -0.222 61.052 61.300 -0.042 0.000 1.154 137 I CB 1.195 39.177 38.000 -0.030 0.000 1.315 137 I HN 0.333 nan 8.210 nan 0.000 0.448 138 F N 4.758 124.794 119.950 0.144 0.000 2.436 138 F HA 0.737 5.264 4.527 0.000 0.000 0.340 138 F C 0.376 176.302 175.800 0.209 0.000 1.113 138 F CA -0.499 57.595 58.000 0.158 0.000 1.022 138 F CB 1.837 40.942 39.000 0.174 0.000 1.128 138 F HN 0.422 nan 8.300 nan 0.000 0.466 139 A N 2.159 125.194 122.820 0.359 0.000 2.422 139 A HA 0.930 5.250 4.320 0.000 0.000 0.302 139 A C -0.451 177.371 177.584 0.398 0.000 1.041 139 A CA -0.126 52.105 52.037 0.325 0.000 0.708 139 A CB 1.458 20.615 19.000 0.261 0.000 1.257 139 A HN 1.057 nan 8.150 nan 0.000 0.414 140 G N 0.312 109.296 108.800 0.308 0.000 2.427 140 G HA2 0.520 4.480 3.960 0.000 0.000 0.306 140 G HA3 0.520 4.480 3.960 0.000 0.000 0.306 140 G C -1.830 173.158 174.900 0.147 0.000 1.280 140 G CA -0.560 44.717 45.100 0.294 0.000 0.837 140 G HN 0.637 nan 8.290 nan 0.000 0.482 141 I N 2.089 122.739 120.570 0.133 0.000 2.433 141 I HA 0.475 4.645 4.170 0.000 0.000 0.292 141 I C -0.710 175.429 176.117 0.037 0.000 1.001 141 I CA -0.606 60.724 61.300 0.050 0.000 1.119 141 I CB 1.118 39.126 38.000 0.013 0.000 1.289 141 I HN 0.827 nan 8.210 nan 0.000 0.438 142 D N 4.047 124.453 120.400 0.010 0.000 2.846 142 D HA 0.228 4.868 4.640 0.000 0.000 0.273 142 D C 0.371 176.643 176.300 -0.046 0.000 1.145 142 D CA -0.439 53.549 54.000 -0.020 0.000 1.091 142 D CB 0.613 41.424 40.800 0.018 0.000 1.364 142 D HN 0.361 nan 8.370 nan 0.000 0.613 143 Q N -1.023 118.749 119.800 -0.047 0.000 2.291 143 Q HA 0.033 4.373 4.340 0.000 0.000 0.205 143 Q C 1.683 177.662 176.000 -0.035 0.000 0.970 143 Q CA 0.797 56.570 55.803 -0.050 0.000 0.876 143 Q CB -0.114 28.593 28.738 -0.052 0.000 0.935 143 Q HN 0.433 nan 8.270 nan 0.000 0.455 144 I N -0.754 119.804 120.570 -0.020 0.000 2.333 144 I HA -0.028 4.142 4.170 0.000 0.000 0.246 144 I C 1.285 177.389 176.117 -0.021 0.000 1.106 144 I CA 1.299 62.591 61.300 -0.014 0.000 1.411 144 I CB -0.090 37.913 38.000 0.004 0.000 1.082 144 I HN 0.215 nan 8.210 nan 0.000 0.420 145 G N -1.163 107.624 108.800 -0.022 0.000 2.332 145 G HA2 0.090 4.050 3.960 0.000 0.000 0.265 145 G HA3 0.090 4.050 3.960 0.000 0.000 0.265 145 G C -3.006 171.875 174.900 -0.033 0.000 1.329 145 G CA -0.999 44.079 45.100 -0.036 0.000 0.949 145 G HN -0.195 nan 8.290 nan 0.000 0.476 146 P HA 0.419 nan 4.420 nan 0.000 0.267 146 P C -0.589 176.686 177.300 -0.042 0.000 1.205 146 P CA 0.133 63.193 63.100 -0.067 0.000 0.765 146 P CB 0.535 32.150 31.700 -0.141 0.000 0.828 147 R N 2.761 123.263 120.500 0.003 0.000 2.750 147 R HA 0.728 5.068 4.340 0.000 0.000 0.281 147 R C -1.198 175.095 176.300 -0.011 0.000 0.972 147 R CA -1.089 54.998 56.100 -0.022 0.000 0.912 147 R CB 1.593 31.988 30.300 0.158 0.000 1.187 147 R HN 0.362 nan 8.270 nan 0.000 0.464 148 L N 2.310 123.412 121.223 -0.202 0.000 2.482 148 L HA 0.579 4.919 4.340 0.000 0.000 0.269 148 L C -1.801 174.938 176.870 -0.218 0.000 0.967 148 L CA -0.305 54.498 54.840 -0.062 0.000 0.851 148 L CB 1.255 43.307 42.059 -0.012 0.000 1.242 148 L HN 0.532 nan 8.230 nan 0.000 0.404 149 F N 2.529 122.612 119.950 0.221 0.000 2.588 149 F HA 0.645 5.172 4.527 0.000 0.000 0.314 149 F C -0.365 175.615 175.800 0.301 0.000 1.069 149 F CA -0.531 57.613 58.000 0.241 0.000 0.931 149 F CB 2.101 41.209 39.000 0.180 0.000 1.260 149 F HN 0.605 nan 8.300 nan 0.000 0.465 150 D N 0.061 120.777 120.400 0.526 0.000 2.450 150 D HA 0.569 5.209 4.640 0.000 0.000 0.238 150 D C -1.425 175.070 176.300 0.325 0.000 1.020 150 D CA -0.762 53.463 54.000 0.375 0.000 1.010 150 D CB 1.811 42.761 40.800 0.249 0.000 1.342 150 D HN 0.637 nan 8.370 nan 0.000 0.530 151 C N 1.921 121.363 119.300 0.237 0.000 2.752 151 C HA 0.608 5.068 4.460 0.000 0.000 0.360 151 C C -1.527 173.532 174.990 0.115 0.000 1.081 151 C CA -0.424 58.703 59.018 0.182 0.000 1.272 151 C CB 0.455 28.336 27.740 0.235 0.000 1.754 151 C HN 0.795 nan 8.230 nan 0.000 0.483 152 D N 4.746 125.199 120.400 0.089 0.000 2.506 152 D HA 0.529 5.169 4.640 0.000 0.000 0.254 152 D C -2.240 174.093 176.300 0.055 0.000 1.089 152 D CA -1.605 52.434 54.000 0.065 0.000 1.050 152 D CB 0.778 41.615 40.800 0.063 0.000 1.221 152 D HN 0.218 nan 8.370 nan 0.000 0.589 153 P HA -0.008 nan 4.420 nan 0.000 0.221 153 P C 0.965 178.306 177.300 0.068 0.000 1.145 153 P CA 2.089 65.233 63.100 0.074 0.000 0.795 153 P CB -0.001 31.741 31.700 0.071 0.000 0.775 154 A N -0.865 121.982 122.820 0.045 0.000 2.167 154 A HA 0.329 4.649 4.320 0.000 0.000 0.214 154 A C 1.730 179.340 177.584 0.042 0.000 1.151 154 A CA 1.018 53.075 52.037 0.032 0.000 0.735 154 A CB -1.305 17.702 19.000 0.012 0.000 0.802 154 A HN 0.252 nan 8.150 nan 0.000 0.467 155 G N -1.273 107.553 108.800 0.044 0.000 2.137 155 G HA2 -0.210 3.750 3.960 0.000 0.000 0.237 155 G HA3 -0.210 3.750 3.960 0.000 0.000 0.237 155 G C 0.269 175.191 174.900 0.036 0.000 1.002 155 G CA 0.350 45.470 45.100 0.034 0.000 0.702 155 G HN 0.590 nan 8.290 nan 0.000 0.515 156 T N 1.200 115.782 114.554 0.047 0.000 2.851 156 T HA 0.527 4.877 4.350 0.000 0.000 0.298 156 T C 0.745 175.491 174.700 0.077 0.000 0.977 156 T CA 0.767 62.899 62.100 0.053 0.000 1.126 156 T CB 1.040 69.941 68.868 0.055 0.000 0.916 156 T HN 1.018 nan 8.240 nan 0.000 0.529 157 I N 0.998 121.612 120.570 0.073 0.000 2.608 157 I HA 0.733 4.903 4.170 0.000 0.000 0.295 157 I C -0.775 175.413 176.117 0.118 0.000 1.049 157 I CA -1.016 60.355 61.300 0.118 0.000 1.063 157 I CB 2.225 40.270 38.000 0.075 0.000 1.248 157 I HN 0.393 nan 8.210 nan 0.000 0.424 158 N N 2.872 121.665 118.700 0.155 0.000 2.229 158 N HA 0.376 5.116 4.740 0.000 0.000 0.298 158 N C -1.649 173.796 175.510 -0.108 0.000 1.114 158 N CA -0.847 52.162 53.050 -0.070 0.000 0.776 158 N CB 2.352 40.648 38.487 -0.319 0.000 1.501 158 N HN 0.724 nan 8.380 nan 0.000 0.474 159 E N 1.074 121.081 120.200 -0.322 0.000 2.204 159 E HA 0.365 4.715 4.350 0.000 0.000 0.276 159 E C -1.374 174.851 176.600 -0.625 0.000 0.974 159 E CA -0.358 55.709 56.400 -0.554 0.000 0.815 159 E CB 0.897 30.222 29.700 -0.624 0.000 1.119 159 E HN 0.459 nan 8.360 nan 0.000 0.393 160 Y N 1.457 121.613 120.300 -0.241 0.000 2.605 160 Y HA 0.263 4.813 4.550 0.000 0.000 0.343 160 Y C 0.805 176.598 175.900 -0.179 0.000 1.036 160 Y CA -0.782 57.219 58.100 -0.164 0.000 1.065 160 Y CB 1.827 40.207 38.460 -0.133 0.000 1.288 160 Y HN 0.441 nan 8.280 nan 0.000 0.481 161 K N 1.082 121.493 120.400 0.019 0.000 2.211 161 K HA 0.459 4.779 4.320 0.000 0.000 0.201 161 K C -0.237 176.177 176.600 -0.309 0.000 1.052 161 K CA 0.791 57.024 56.287 -0.090 0.000 0.973 161 K CB 0.513 32.991 32.500 -0.037 0.000 0.766 161 K HN 0.526 nan 8.250 nan 0.000 0.466 162 A N 0.330 122.946 122.820 -0.340 0.000 2.589 162 A HA 0.592 4.912 4.320 0.000 0.000 0.296 162 A C -0.933 176.457 177.584 -0.323 0.000 1.062 162 A CA -0.533 51.268 52.037 -0.394 0.000 0.686 162 A CB 2.006 20.573 19.000 -0.722 0.000 1.282 162 A HN -0.055 nan 8.150 nan 0.000 0.404 163 T N -0.715 113.647 114.554 -0.319 0.000 2.718 163 T HA 0.845 5.195 4.350 0.000 0.000 0.306 163 T C -1.381 173.160 174.700 -0.265 0.000 1.485 163 T CA 0.437 62.260 62.100 -0.461 0.000 0.997 163 T CB 1.494 69.800 68.868 -0.937 0.000 1.504 163 T HN 2.455 nan 8.240 nan 0.000 0.497 164 A N 1.258 123.932 122.820 -0.243 0.000 2.609 164 A HA 0.912 5.232 4.320 0.000 0.000 0.291 164 A C -1.308 176.203 177.584 -0.121 0.000 1.096 164 A CA -0.741 51.209 52.037 -0.145 0.000 0.684 164 A CB 1.092 20.028 19.000 -0.106 0.000 1.282 164 A HN 1.274 nan 8.150 nan 0.000 0.412 165 I N -2.258 118.261 120.570 -0.085 0.000 3.174 165 I HA 0.947 5.117 4.170 0.000 0.000 0.313 165 I C 0.363 176.451 176.117 -0.048 0.000 1.155 165 I CA -0.394 60.870 61.300 -0.060 0.000 0.977 165 I CB 1.953 39.921 38.000 -0.053 0.000 1.248 165 I HN 2.163 nan 8.210 nan 0.000 0.453 166 G N 2.291 111.071 108.800 -0.033 0.000 2.627 166 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 166 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 166 G C 0.394 175.281 174.900 -0.022 0.000 1.331 166 G CA 0.213 45.297 45.100 -0.027 0.000 0.891 166 G HN 1.541 nan 8.290 nan 0.000 0.539 167 S N -1.005 114.682 115.700 -0.021 0.000 2.368 167 S HA 0.129 4.600 4.470 0.000 0.000 0.225 167 S C 2.299 176.890 174.600 -0.016 0.000 1.030 167 S CA 2.048 60.239 58.200 -0.015 0.000 0.999 167 S CB -0.388 62.803 63.200 -0.014 0.000 0.844 167 S HN 2.204 nan 8.310 nan 0.000 0.459 168 G N 1.178 109.963 108.800 -0.025 0.000 3.181 168 G HA2 0.142 4.102 3.960 0.000 0.000 0.219 168 G HA3 0.142 4.102 3.960 0.000 0.000 0.219 168 G C 1.004 175.888 174.900 -0.027 0.000 1.182 168 G CA 0.111 45.195 45.100 -0.026 0.000 0.791 168 G HN 0.596 nan 8.290 nan 0.000 0.537 169 K N 0.756 121.140 120.400 -0.028 0.000 2.034 169 K HA -0.196 4.124 4.320 0.000 0.000 0.214 169 K C 1.646 178.233 176.600 -0.022 0.000 1.051 169 K CA 1.955 58.222 56.287 -0.034 0.000 0.931 169 K CB -0.079 32.400 32.500 -0.034 0.000 0.715 169 K HN 0.109 nan 8.250 nan 0.000 0.446 170 D N 0.074 120.470 120.400 -0.007 0.000 2.117 170 D HA -0.105 4.535 4.640 0.000 0.000 0.198 170 D C 1.829 178.140 176.300 0.018 0.000 0.982 170 D CA 1.415 55.418 54.000 0.005 0.000 0.828 170 D CB -0.248 40.559 40.800 0.012 0.000 0.967 170 D HN 0.428 nan 8.370 nan 0.000 0.464 171 A N 0.479 123.309 122.820 0.018 0.000 1.898 171 A HA -0.102 4.218 4.320 0.000 0.000 0.216 171 A C 2.503 180.122 177.584 0.059 0.000 1.181 171 A CA 1.037 53.096 52.037 0.037 0.000 0.620 171 A CB -0.675 18.336 19.000 0.018 0.000 0.819 171 A HN 0.133 nan 8.150 nan 0.000 0.442 172 V N -0.352 119.573 119.914 0.018 0.000 2.343 172 V HA -0.221 3.899 4.120 0.000 0.000 0.247 172 V C 2.564 178.698 176.094 0.067 0.000 1.051 172 V CA 1.999 64.310 62.300 0.019 0.000 1.036 172 V CB -0.733 31.067 31.823 -0.038 0.000 0.654 172 V HN 0.364 nan 8.190 nan 0.000 0.451 173 V N -0.282 119.644 119.914 0.021 0.000 2.358 173 V HA -0.223 3.897 4.120 0.000 0.000 0.246 173 V C 2.566 178.689 176.094 0.048 0.000 1.047 173 V CA 2.197 64.501 62.300 0.005 0.000 1.035 173 V CB -0.598 31.205 31.823 -0.034 0.000 0.658 173 V HN 0.547 nan 8.190 nan 0.000 0.452 174 S N -0.207 115.532 115.700 0.066 0.000 2.359 174 S HA -0.227 4.243 4.470 0.000 0.000 0.224 174 S C 1.795 176.452 174.600 0.095 0.000 1.035 174 S CA 2.059 60.301 58.200 0.071 0.000 1.018 174 S CB -0.494 62.749 63.200 0.071 0.000 0.876 174 S HN 0.597 nan 8.310 nan 0.000 0.448 175 F N 2.096 122.049 119.950 0.006 0.000 2.102 175 F HA -0.072 4.455 4.527 0.000 0.000 0.298 175 F C 1.860 177.680 175.800 0.033 0.000 1.105 175 F CA 1.278 59.287 58.000 0.016 0.000 1.239 175 F CB -0.345 38.661 39.000 0.010 0.000 0.991 175 F HN 0.090 nan 8.300 nan 0.000 0.474 176 L N -0.066 121.307 121.223 0.250 0.000 2.083 176 L HA -0.205 4.135 4.340 0.000 0.000 0.209 176 L C 2.330 179.253 176.870 0.089 0.000 1.083 176 L CA 1.578 56.523 54.840 0.174 0.000 0.752 176 L CB -0.751 41.371 42.059 0.105 0.000 0.899 176 L HN 0.172 nan 8.230 nan 0.000 0.433 177 E N -0.190 120.037 120.200 0.045 0.000 2.153 177 E HA -0.197 4.153 4.350 0.000 0.000 0.194 177 E C 2.341 178.942 176.600 0.001 0.000 0.988 177 E CA 0.862 57.283 56.400 0.035 0.000 0.811 177 E CB 0.039 29.755 29.700 0.026 0.000 0.746 177 E HN 0.413 nan 8.360 nan 0.000 0.466 178 R N 0.158 120.617 120.500 -0.069 0.000 2.119 178 R HA -0.039 4.301 4.340 0.000 0.000 0.222 178 R C 1.606 177.807 176.300 -0.164 0.000 1.088 178 R CA 0.873 56.893 56.100 -0.133 0.000 0.984 178 R CB 0.227 30.399 30.300 -0.214 0.000 0.884 178 R HN 0.108 nan 8.270 nan 0.000 0.447 179 E N -0.898 119.185 120.200 -0.196 0.000 2.421 179 E HA -0.002 4.348 4.350 0.000 0.000 0.209 179 E C -0.215 176.380 176.600 -0.009 0.000 0.871 179 E CA -0.128 56.166 56.400 -0.177 0.000 1.064 179 E CB 0.009 29.482 29.700 -0.378 0.000 1.075 179 E HN 0.160 nan 8.360 nan 0.000 0.513 180 Y N 3.903 124.180 120.300 -0.038 0.000 2.511 180 Y HA 0.073 4.623 4.550 0.000 0.000 0.332 180 Y C 0.239 176.146 175.900 0.012 0.000 1.177 180 Y CA 0.019 58.129 58.100 0.016 0.000 1.422 180 Y CB 0.422 38.906 38.460 0.039 0.000 1.271 180 Y HN -0.188 nan 8.280 nan 0.000 0.550 181 K N 3.991 123.941 120.400 -0.751 0.000 2.482 181 K HA 0.480 4.800 4.320 0.000 0.000 0.257 181 K C -1.252 174.778 176.600 -0.950 0.000 0.969 181 K CA -0.991 54.916 56.287 -0.634 0.000 0.842 181 K CB 1.859 34.203 32.500 -0.261 0.000 1.359 181 K HN 0.614 nan 8.250 nan 0.000 0.441 182 E N 1.097 121.031 120.200 -0.444 0.000 2.392 182 E HA 0.044 4.394 4.350 0.000 0.000 0.259 182 E C -0.432 176.097 176.600 -0.119 0.000 1.108 182 E CA -0.260 56.023 56.400 -0.195 0.000 0.916 182 E CB 0.240 29.943 29.700 0.004 0.000 0.989 182 E HN 0.693 nan 8.360 nan 0.000 0.432 183 N N 0.322 119.015 118.700 -0.011 0.000 2.776 183 N HA -0.195 4.546 4.740 0.000 0.000 0.250 183 N C -0.778 174.763 175.510 0.051 0.000 1.112 183 N CA 0.623 53.692 53.050 0.032 0.000 0.733 183 N CB -1.660 36.834 38.487 0.011 0.000 1.097 183 N HN 0.391 nan 8.380 nan 0.000 0.558 184 L N 0.647 121.904 121.223 0.056 0.000 2.461 184 L HA 0.218 4.558 4.340 0.000 0.000 0.272 184 L C -1.473 175.488 176.870 0.152 0.000 1.197 184 L CA -1.205 53.673 54.840 0.065 0.000 0.836 184 L CB 0.027 42.099 42.059 0.022 0.000 1.105 184 L HN -0.152 nan 8.230 nan 0.000 0.477 185 P HA -0.029 nan 4.420 nan 0.000 0.269 185 P C 0.362 177.631 177.300 -0.052 0.000 1.215 185 P CA -0.134 63.016 63.100 0.084 0.000 0.780 185 P CB 0.569 32.298 31.700 0.048 0.000 0.898 186 E N 2.397 122.485 120.200 -0.188 0.000 2.070 186 E HA -0.303 4.047 4.350 0.000 0.000 0.197 186 E C 1.696 178.116 176.600 -0.301 0.000 1.004 186 E CA 1.612 57.612 56.400 -0.667 0.000 0.805 186 E CB -0.088 29.314 29.700 -0.498 0.000 0.744 186 E HN 0.318 nan 8.360 nan 0.000 0.451 187 K N 0.349 120.726 120.400 -0.039 0.000 2.057 187 K HA -0.200 4.120 4.320 0.000 0.000 0.207 187 K C 1.972 178.654 176.600 0.136 0.000 1.049 187 K CA 1.775 58.157 56.287 0.159 0.000 0.931 187 K CB 0.034 32.640 32.500 0.176 0.000 0.714 187 K HN 0.171 nan 8.250 nan 0.000 0.440 188 E N -0.229 119.998 120.200 0.046 0.000 2.106 188 E HA -0.164 4.187 4.350 0.000 0.000 0.192 188 E C 1.974 178.584 176.600 0.017 0.000 0.984 188 E CA 0.890 57.319 56.400 0.047 0.000 0.806 188 E CB -0.072 29.646 29.700 0.029 0.000 0.750 188 E HN 0.435 nan 8.360 nan 0.000 0.458 189 A N 1.026 123.811 122.820 -0.058 0.000 1.877 189 A HA -0.144 4.176 4.320 0.000 0.000 0.216 189 A C 2.511 180.033 177.584 -0.102 0.000 1.186 189 A CA 1.167 53.172 52.037 -0.054 0.000 0.620 189 A CB -0.684 18.250 19.000 -0.111 0.000 0.822 189 A HN 0.105 nan 8.150 nan 0.000 0.443 190 V N -0.154 119.624 119.914 -0.227 0.000 2.295 190 V HA -0.249 3.871 4.120 0.000 0.000 0.246 190 V C 2.748 178.688 176.094 -0.257 0.000 1.049 190 V CA 2.511 64.573 62.300 -0.398 0.000 1.024 190 V CB -1.410 29.913 31.823 -0.834 0.000 0.648 190 V HN 0.612 nan 8.190 nan 0.000 0.447 191 T N 0.670 115.217 114.554 -0.012 0.000 2.665 191 T HA -0.247 4.103 4.350 0.000 0.000 0.268 191 T C 1.908 176.654 174.700 0.077 0.000 1.035 191 T CA 2.063 64.251 62.100 0.147 0.000 1.151 191 T CB -0.445 68.552 68.868 0.216 0.000 0.862 191 T HN 0.298 nan 8.240 nan 0.000 0.438 192 L N 1.475 122.748 121.223 0.083 0.000 2.042 192 L HA 0.053 4.393 4.340 0.000 0.000 0.210 192 L C 2.560 179.483 176.870 0.089 0.000 1.076 192 L CA 2.161 57.090 54.840 0.148 0.000 0.749 192 L CB -1.313 40.854 42.059 0.180 0.000 0.893 192 L HN 0.302 nan 8.230 nan 0.000 0.432 193 G N -0.101 108.703 108.800 0.007 0.000 2.418 193 G HA2 -0.215 3.746 3.960 0.000 0.000 0.217 193 G HA3 -0.215 3.746 3.960 0.000 0.000 0.217 193 G C 1.543 176.372 174.900 -0.118 0.000 1.158 193 G CA 0.930 45.997 45.100 -0.054 0.000 0.771 193 G HN 0.381 nan 8.290 nan 0.000 0.545 194 I N 0.947 121.445 120.570 -0.120 0.000 2.163 194 I HA -0.135 4.035 4.170 0.000 0.000 0.243 194 I C 2.633 178.660 176.117 -0.151 0.000 1.085 194 I CA 1.361 62.594 61.300 -0.111 0.000 1.347 194 I CB -0.969 37.004 38.000 -0.045 0.000 1.044 194 I HN 0.204 nan 8.210 nan 0.000 0.408 195 K N 0.880 121.188 120.400 -0.153 0.000 2.063 195 K HA -0.144 4.176 4.320 0.000 0.000 0.208 195 K C 2.249 178.390 176.600 -0.765 0.000 1.048 195 K CA 1.688 57.796 56.287 -0.298 0.000 0.928 195 K CB -0.246 32.194 32.500 -0.099 0.000 0.713 195 K HN 0.327 nan 8.250 nan 0.000 0.442 196 A N 0.999 123.344 122.820 -0.792 0.000 1.902 196 A HA -0.151 4.169 4.320 0.000 0.000 0.217 196 A C 2.080 179.386 177.584 -0.463 0.000 1.181 196 A CA 1.171 52.660 52.037 -0.913 0.000 0.623 196 A CB -0.512 18.346 19.000 -0.238 0.000 0.818 196 A HN 0.222 nan 8.150 nan 0.000 0.443 197 L N -0.140 120.911 121.223 -0.287 0.000 2.046 197 L HA -0.116 4.224 4.340 0.000 0.000 0.208 197 L C 2.241 179.008 176.870 -0.171 0.000 1.077 197 L CA 2.043 56.773 54.840 -0.183 0.000 0.747 197 L CB -0.386 41.591 42.059 -0.137 0.000 0.896 197 L HN 0.323 nan 8.230 nan 0.000 0.432 198 K N -0.905 119.378 120.400 -0.196 0.000 2.148 198 K HA -0.118 4.202 4.320 0.000 0.000 0.204 198 K C 2.180 178.690 176.600 -0.150 0.000 1.050 198 K CA 1.361 57.561 56.287 -0.146 0.000 0.942 198 K CB -0.302 32.124 32.500 -0.124 0.000 0.724 198 K HN 0.534 nan 8.250 nan 0.000 0.446 199 S N 0.938 116.491 115.700 -0.245 0.000 2.440 199 S HA -0.136 4.334 4.470 0.000 0.000 0.238 199 S C 1.950 176.505 174.600 -0.075 0.000 1.010 199 S CA 1.636 59.741 58.200 -0.159 0.000 0.972 199 S CB -0.280 62.786 63.200 -0.224 0.000 0.774 199 S HN 0.312 nan 8.310 nan 0.000 0.501 200 S N 0.696 116.342 115.700 -0.090 0.000 2.524 200 S HA 0.327 4.797 4.470 0.000 0.000 0.216 200 S C 0.676 175.252 174.600 -0.040 0.000 0.987 200 S CA -0.573 57.596 58.200 -0.051 0.000 0.909 200 S CB -0.671 62.495 63.200 -0.057 0.000 0.781 200 S HN 0.515 nan 8.310 nan 0.000 0.521 201 L N 2.292 123.487 121.223 -0.047 0.000 2.473 201 L HA 0.261 4.601 4.340 0.000 0.000 0.268 201 L C 0.758 177.615 176.870 -0.021 0.000 1.215 201 L CA -0.390 54.430 54.840 -0.034 0.000 0.823 201 L CB 0.277 42.313 42.059 -0.037 0.000 1.099 201 L HN 0.267 nan 8.230 nan 0.000 0.483 202 E N 1.243 121.433 120.200 -0.016 0.000 2.371 202 E HA 0.097 4.448 4.350 0.000 0.000 0.257 202 E C -0.467 176.129 176.600 -0.008 0.000 1.134 202 E CA -0.408 55.987 56.400 -0.009 0.000 0.919 202 E CB 0.359 30.055 29.700 -0.008 0.000 1.025 202 E HN 0.443 nan 8.360 nan 0.000 0.438 203 E N -0.098 120.100 120.200 -0.003 0.000 2.502 203 E HA 0.170 4.520 4.350 0.000 0.000 0.261 203 E C 0.937 177.535 176.600 -0.003 0.000 0.974 203 E CA 0.631 57.030 56.400 -0.002 0.000 0.936 203 E CB -0.051 29.650 29.700 0.001 0.000 0.926 203 E HN 0.775 nan 8.360 nan 0.000 0.459 204 G N 2.376 111.175 108.800 -0.003 0.000 2.205 204 G HA2 -0.426 3.534 3.960 0.000 0.000 0.269 204 G HA3 -0.426 3.534 3.960 0.000 0.000 0.269 204 G C 0.182 175.079 174.900 -0.005 0.000 0.977 204 G CA 0.720 45.818 45.100 -0.003 0.000 0.652 204 G HN 0.651 nan 8.290 nan 0.000 0.539 205 E N 0.834 121.029 120.200 -0.008 0.000 2.259 205 E HA 0.410 4.760 4.350 0.000 0.000 0.281 205 E C 0.194 176.786 176.600 -0.013 0.000 1.037 205 E CA -0.434 55.960 56.400 -0.010 0.000 0.854 205 E CB 0.346 30.038 29.700 -0.013 0.000 1.051 205 E HN 0.501 nan 8.360 nan 0.000 0.409 206 E N 2.884 123.077 120.200 -0.011 0.000 2.331 206 E HA 0.131 4.481 4.350 0.000 0.000 0.272 206 E C -0.710 175.881 176.600 -0.015 0.000 1.036 206 E CA -0.664 55.730 56.400 -0.011 0.000 0.864 206 E CB 1.021 30.717 29.700 -0.006 0.000 1.035 206 E HN 0.337 nan 8.360 nan 0.000 0.408 207 L N 4.257 125.470 121.223 -0.017 0.000 2.313 207 L HA 0.132 4.472 4.340 0.000 0.000 0.282 207 L C -0.196 176.667 176.870 -0.011 0.000 1.092 207 L CA 0.116 54.944 54.840 -0.021 0.000 0.831 207 L CB 0.182 42.224 42.059 -0.028 0.000 1.159 207 L HN 0.268 nan 8.230 nan 0.000 0.442 208 K N 3.593 123.986 120.400 -0.012 0.000 2.102 208 K HA 0.443 4.763 4.320 0.000 0.000 0.244 208 K C -0.324 176.273 176.600 -0.004 0.000 1.021 208 K CA -0.190 56.094 56.287 -0.006 0.000 0.913 208 K CB 0.944 33.440 32.500 -0.007 0.000 1.062 208 K HN 0.738 nan 8.250 nan 0.000 0.485 209 A N 3.729 126.553 122.820 0.005 0.000 2.505 209 A HA 0.168 4.489 4.320 0.000 0.000 0.271 209 A C -1.837 175.744 177.584 -0.004 0.000 1.112 209 A CA -0.768 51.276 52.037 0.012 0.000 0.781 209 A CB -0.760 18.257 19.000 0.028 0.000 1.059 209 A HN 0.316 nan 8.150 nan 0.000 0.508 210 P HA 0.206 nan 4.420 nan 0.000 0.277 210 P C -0.298 176.975 177.300 -0.045 0.000 1.271 210 P CA -0.499 62.575 63.100 -0.044 0.000 0.795 210 P CB 0.742 32.399 31.700 -0.071 0.000 1.101 211 E N 0.018 120.183 120.200 -0.059 0.000 2.283 211 E HA 0.404 4.754 4.350 0.000 0.000 0.278 211 E C -0.452 176.077 176.600 -0.119 0.000 1.027 211 E CA -0.416 55.947 56.400 -0.061 0.000 0.843 211 E CB 0.484 30.151 29.700 -0.055 0.000 1.062 211 E HN 0.333 nan 8.360 nan 0.000 0.401 212 I N 1.863 122.341 120.570 -0.154 0.000 2.582 212 I HA 0.560 4.730 4.170 0.000 0.000 0.292 212 I C -0.628 175.335 176.117 -0.257 0.000 1.066 212 I CA -0.678 60.417 61.300 -0.341 0.000 1.053 212 I CB 2.091 39.643 38.000 -0.747 0.000 1.241 212 I HN 0.448 nan 8.210 nan 0.000 0.421 213 A N 3.774 126.494 122.820 -0.166 0.000 2.515 213 A HA 0.933 5.253 4.320 0.000 0.000 0.298 213 A C -0.814 176.897 177.584 0.212 0.000 1.059 213 A CA -0.489 51.614 52.037 0.110 0.000 0.698 213 A CB 1.982 21.076 19.000 0.157 0.000 1.289 213 A HN 0.739 nan 8.150 nan 0.000 0.404 214 S N 0.551 116.459 115.700 0.346 0.000 2.579 214 S HA 0.830 5.300 4.470 0.000 0.000 0.272 214 S C -0.973 173.607 174.600 -0.033 0.000 1.141 214 S CA -0.549 57.798 58.200 0.244 0.000 0.843 214 S CB 1.355 64.754 63.200 0.332 0.000 1.122 214 S HN 1.588 nan 8.310 nan 0.000 0.468 215 I N 1.599 122.043 120.570 -0.209 0.000 2.722 215 I HA 0.699 4.869 4.170 0.000 0.000 0.295 215 I C -1.096 174.941 176.117 -0.134 0.000 1.161 215 I CA -0.324 60.775 61.300 -0.335 0.000 1.032 215 I CB 2.331 39.818 38.000 -0.854 0.000 1.244 215 I HN 1.098 nan 8.210 nan 0.000 0.421 216 T N 3.091 117.609 114.554 -0.059 0.000 2.924 216 T HA 0.550 4.900 4.350 0.000 0.000 0.291 216 T C -0.381 174.293 174.700 -0.043 0.000 1.045 216 T CA -0.742 61.320 62.100 -0.063 0.000 1.015 216 T CB 1.679 70.570 68.868 0.038 0.000 1.103 216 T HN 0.298 nan 8.240 nan 0.000 0.496 217 V N 2.220 122.096 119.914 -0.062 0.000 2.584 217 V HA 0.373 4.493 4.120 0.000 0.000 0.303 217 V C 1.806 177.895 176.094 -0.008 0.000 1.035 217 V CA 1.692 63.968 62.300 -0.041 0.000 1.172 217 V CB -0.161 31.630 31.823 -0.053 0.000 0.896 217 V HN 1.540 nan 8.190 nan 0.000 0.486 218 G N 3.697 112.498 108.800 0.002 0.000 2.175 218 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 218 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 218 G C 0.129 175.074 174.900 0.075 0.000 0.982 218 G CA 0.116 45.230 45.100 0.023 0.000 0.641 218 G HN 0.627 nan 8.290 nan 0.000 0.527 219 N N -0.134 118.627 118.700 0.100 0.000 2.453 219 N HA 0.551 5.291 4.740 0.000 0.000 0.290 219 N C -0.220 175.412 175.510 0.204 0.000 1.250 219 N CA -0.554 52.570 53.050 0.124 0.000 0.815 219 N CB 1.294 39.821 38.487 0.067 0.000 1.381 219 N HN 0.267 nan 8.380 nan 0.000 0.510 220 K N 0.100 120.565 120.400 0.110 0.000 2.106 220 K HA 0.305 4.626 4.320 0.000 0.000 0.246 220 K C -0.467 176.131 176.600 -0.004 0.000 0.987 220 K CA -0.508 55.755 56.287 -0.040 0.000 0.904 220 K CB 0.743 33.159 32.500 -0.139 0.000 1.071 220 K HN 0.377 nan 8.250 nan 0.000 0.453 221 Y N 1.612 121.887 120.300 -0.041 0.000 2.788 221 Y HA -0.119 4.431 4.550 0.000 0.000 0.341 221 Y C 0.667 176.591 175.900 0.040 0.000 1.258 221 Y CA 0.647 58.762 58.100 0.025 0.000 1.503 221 Y CB 0.496 38.960 38.460 0.006 0.000 1.325 221 Y HN 0.473 nan 8.280 nan 0.000 0.614 222 R N 2.626 123.300 120.500 0.289 0.000 2.686 222 R HA 0.690 5.031 4.340 0.000 0.000 0.286 222 R C -2.083 174.406 176.300 0.316 0.000 0.969 222 R CA -0.986 55.257 56.100 0.238 0.000 0.898 222 R CB 1.226 31.617 30.300 0.152 0.000 1.183 222 R HN 0.415 nan 8.270 nan 0.000 0.456 223 I N 3.277 123.984 120.570 0.229 0.000 2.331 223 I HA 0.223 4.393 4.170 0.000 0.000 0.292 223 I C -0.470 175.815 176.117 0.280 0.000 0.998 223 I CA -0.709 60.723 61.300 0.221 0.000 1.267 223 I CB 0.613 38.680 38.000 0.112 0.000 1.386 223 I HN 0.464 nan 8.210 nan 0.000 0.476 224 Y N 4.116 124.445 120.300 0.048 0.000 2.511 224 Y HA 0.167 4.717 4.550 0.000 0.000 0.332 224 Y C 0.674 176.596 175.900 0.037 0.000 1.177 224 Y CA -1.060 57.066 58.100 0.045 0.000 1.422 224 Y CB -0.037 38.445 38.460 0.036 0.000 1.271 224 Y HN 0.640 nan 8.280 nan 0.000 0.550 225 D N 0.201 120.691 120.400 0.149 0.000 2.354 225 D HA 0.089 4.729 4.640 0.000 0.000 0.247 225 D C 0.603 176.970 176.300 0.112 0.000 1.138 225 D CA -0.413 53.646 54.000 0.099 0.000 0.958 225 D CB 0.611 41.443 40.800 0.052 0.000 1.144 225 D HN 0.574 nan 8.370 nan 0.000 0.458 226 Q N -0.321 119.526 119.800 0.078 0.000 2.152 226 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 226 Q C 1.665 177.712 176.000 0.079 0.000 0.985 226 Q CA 1.763 57.609 55.803 0.072 0.000 0.863 226 Q CB -0.115 28.650 28.738 0.045 0.000 0.904 226 Q HN 0.620 nan 8.270 nan 0.000 0.422 227 E N 0.412 120.650 120.200 0.063 0.000 2.072 227 E HA -0.207 4.143 4.350 0.000 0.000 0.191 227 E C 1.868 178.512 176.600 0.074 0.000 0.985 227 E CA 0.866 57.297 56.400 0.051 0.000 0.801 227 E CB -0.001 29.715 29.700 0.026 0.000 0.750 227 E HN 0.348 nan 8.360 nan 0.000 0.452 228 E N 0.610 120.868 120.200 0.098 0.000 2.077 228 E HA -0.172 4.178 4.350 0.000 0.000 0.193 228 E C 2.111 178.918 176.600 0.344 0.000 0.989 228 E CA 1.035 57.525 56.400 0.150 0.000 0.800 228 E CB 0.193 29.926 29.700 0.054 0.000 0.746 228 E HN 0.029 nan 8.360 nan 0.000 0.452 229 V N 1.407 121.520 119.914 0.332 0.000 2.332 229 V HA -0.274 3.846 4.120 0.000 0.000 0.248 229 V C 2.250 178.511 176.094 0.278 0.000 1.055 229 V CA 1.975 64.471 62.300 0.327 0.000 1.038 229 V CB -0.439 31.486 31.823 0.170 0.000 0.651 229 V HN 0.243 nan 8.190 nan 0.000 0.450 230 K N 0.006 120.504 120.400 0.164 0.000 2.152 230 K HA -0.212 4.108 4.320 0.000 0.000 0.206 230 K C 2.173 178.818 176.600 0.075 0.000 1.048 230 K CA 1.403 57.750 56.287 0.100 0.000 0.933 230 K CB -0.231 32.303 32.500 0.056 0.000 0.721 230 K HN 0.442 nan 8.250 nan 0.000 0.447 231 K N -0.206 120.222 120.400 0.046 0.000 2.211 231 K HA -0.135 4.185 4.320 0.000 0.000 0.204 231 K C 1.516 177.998 176.600 -0.198 0.000 1.047 231 K CA 1.265 57.486 56.287 -0.110 0.000 0.935 231 K CB -0.085 32.283 32.500 -0.221 0.000 0.728 231 K HN 0.103 nan 8.250 nan 0.000 0.452 232 F N 0.540 120.507 119.950 0.028 0.000 2.776 232 F HA 0.128 4.655 4.527 0.000 0.000 0.300 232 F C 0.921 176.724 175.800 0.004 0.000 1.116 232 F CA -0.120 57.892 58.000 0.019 0.000 1.375 232 F CB 0.144 39.160 39.000 0.026 0.000 1.109 232 F HN -0.150 nan 8.300 nan 0.000 0.585 233 L N 0.000 121.307 121.223 0.141 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.888 54.840 0.080 0.000 0.813 233 L CB 0.000 42.095 42.059 0.060 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502