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_A 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 0.000 174.593 174.700 -0.178 0.000 1.109 13 T CA 0.000 62.025 62.100 -0.125 0.000 1.349 13 T CB 0.000 68.792 68.868 -0.126 0.000 0.612 14 V N -0.398 119.415 119.914 -0.167 0.000 3.126 14 V HA 0.939 5.059 4.120 -0.000 0.000 0.314 14 V C -0.826 175.147 176.094 -0.201 0.000 1.138 14 V CA -1.370 60.833 62.300 -0.162 0.000 1.034 14 V CB 1.519 33.328 31.823 -0.022 0.000 1.075 14 V HN 0.520 nan 8.190 nan 0.000 0.442 15 F N 2.206 122.149 119.950 -0.013 0.000 2.412 15 F HA 0.608 5.135 4.527 -0.000 0.000 0.348 15 F C 1.297 177.117 175.800 0.032 0.000 1.102 15 F CA 0.552 58.546 58.000 -0.010 0.000 1.196 15 F CB 1.504 40.492 39.000 -0.020 0.000 1.144 15 F HN 0.870 nan 8.300 nan 0.000 0.541 16 S N 3.110 118.962 115.700 0.252 0.000 2.624 16 S HA 0.308 4.778 4.470 -0.000 0.000 0.263 16 S C -1.845 172.869 174.600 0.190 0.000 1.287 16 S CA -1.082 57.266 58.200 0.245 0.000 0.990 16 S CB 1.123 64.561 63.200 0.398 0.000 0.950 16 S HN 0.402 nan 8.310 nan 0.000 0.561 17 P HA -0.042 nan 4.420 nan 0.000 0.218 17 P C 0.205 177.549 177.300 0.073 0.000 1.146 17 P CA 1.132 64.285 63.100 0.088 0.000 0.813 17 P CB -0.081 31.662 31.700 0.071 0.000 0.778 18 D N -1.917 118.544 120.400 0.101 0.000 2.328 18 D HA 0.175 4.815 4.640 -0.000 0.000 0.226 18 D C 1.390 177.723 176.300 0.055 0.000 1.066 18 D CA 0.729 54.770 54.000 0.069 0.000 0.861 18 D CB -0.536 40.313 40.800 0.082 0.000 0.912 18 D HN 0.117 nan 8.370 nan 0.000 0.521 19 G N 1.142 109.998 108.800 0.094 0.000 2.137 19 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.237 19 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.237 19 G C 0.270 175.305 174.900 0.224 0.000 1.002 19 G CA -0.352 44.836 45.100 0.146 0.000 0.702 19 G HN 0.299 nan 8.290 nan 0.000 0.515 20 R N -0.824 119.715 120.500 0.066 0.000 2.536 20 R HA 0.698 5.038 4.340 -0.000 0.000 0.279 20 R C 0.271 176.395 176.300 -0.293 0.000 1.001 20 R CA -0.759 55.210 56.100 -0.218 0.000 1.027 20 R CB 1.006 30.947 30.300 -0.599 0.000 1.096 20 R HN 0.175 nan 8.270 nan 0.000 0.502 21 L N 3.461 124.442 121.223 -0.403 0.000 2.371 21 L HA 0.259 4.599 4.340 -0.000 0.000 0.262 21 L C 0.311 176.936 176.870 -0.409 0.000 1.054 21 L CA -0.304 54.305 54.840 -0.385 0.000 0.924 21 L CB 0.387 42.228 42.059 -0.364 0.000 1.295 21 L HN 0.675 nan 8.230 nan 0.000 0.441 22 F N 0.222 119.991 119.950 -0.302 0.000 2.202 22 F HA -0.196 4.331 4.527 0.000 0.000 0.301 22 F C 2.488 177.795 175.800 -0.822 0.000 1.082 22 F CA 1.199 58.868 58.000 -0.551 0.000 1.313 22 F CB -0.044 38.606 39.000 -0.584 0.000 1.024 22 F HN 0.542 nan 8.300 nan 0.000 0.495 23 Q N 0.118 119.705 119.800 -0.354 0.000 2.135 23 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 23 Q C 2.587 178.518 176.000 -0.116 0.000 0.981 23 Q CA 1.401 57.074 55.803 -0.218 0.000 0.856 23 Q CB -0.775 27.913 28.738 -0.082 0.000 0.902 23 Q HN 0.313 nan 8.270 nan 0.000 0.425 24 V N 1.130 120.962 119.914 -0.136 0.000 2.358 24 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 24 V C 2.094 178.162 176.094 -0.042 0.000 1.047 24 V CA 1.729 63.987 62.300 -0.070 0.000 1.035 24 V CB -0.515 31.253 31.823 -0.092 0.000 0.658 24 V HN 0.378 nan 8.190 nan 0.000 0.452 25 E N -0.714 119.421 120.200 -0.108 0.000 2.110 25 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 25 E C 2.144 178.859 176.600 0.193 0.000 0.988 25 E CA 1.689 58.086 56.400 -0.005 0.000 0.804 25 E CB -0.264 29.401 29.700 -0.060 0.000 0.745 25 E HN 0.749 nan 8.360 nan 0.000 0.458 26 Y N 0.461 120.810 120.300 0.082 0.000 2.242 26 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 26 Y C 2.660 178.587 175.900 0.046 0.000 1.137 26 Y CA -0.002 58.140 58.100 0.071 0.000 1.181 26 Y CB -0.132 38.372 38.460 0.073 0.000 0.989 26 Y HN 0.086 nan 8.280 nan 0.000 0.527 27 A N 0.880 123.814 122.820 0.190 0.000 1.940 27 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 27 A C 2.149 179.791 177.584 0.097 0.000 1.176 27 A CA 1.500 53.607 52.037 0.117 0.000 0.631 27 A CB -0.611 18.440 19.000 0.085 0.000 0.814 27 A HN 0.387 nan 8.150 nan 0.000 0.446 28 R N -0.579 119.978 120.500 0.094 0.000 2.120 28 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 28 R C 1.872 178.217 176.300 0.075 0.000 1.123 28 R CA 1.266 57.411 56.100 0.075 0.000 0.975 28 R CB -0.229 30.110 30.300 0.065 0.000 0.866 28 R HN 0.531 nan 8.270 nan 0.000 0.446 29 E N 0.450 120.710 120.200 0.100 0.000 2.110 29 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 29 E C 1.923 178.552 176.600 0.048 0.000 0.988 29 E CA 1.192 57.636 56.400 0.074 0.000 0.804 29 E CB -0.147 29.599 29.700 0.076 0.000 0.745 29 E HN 0.324 nan 8.360 nan 0.000 0.458 30 A N 0.980 123.832 122.820 0.054 0.000 1.933 30 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 30 A C 2.589 180.190 177.584 0.028 0.000 1.175 30 A CA 1.277 53.336 52.037 0.037 0.000 0.628 30 A CB -0.559 18.467 19.000 0.044 0.000 0.814 30 A HN 0.137 nan 8.150 nan 0.000 0.444 31 V N 0.231 120.164 119.914 0.033 0.000 2.407 31 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 31 V C 2.244 178.345 176.094 0.012 0.000 1.055 31 V CA 2.199 64.511 62.300 0.021 0.000 1.049 31 V CB -0.671 31.166 31.823 0.024 0.000 0.662 31 V HN 0.542 nan 8.190 nan 0.000 0.455 32 K N -0.043 120.367 120.400 0.017 0.000 2.442 32 K HA -0.120 4.200 4.320 -0.000 0.000 0.198 32 K C 1.884 178.487 176.600 0.004 0.000 1.044 32 K CA 0.877 57.170 56.287 0.011 0.000 0.948 32 K CB -0.106 32.405 32.500 0.019 0.000 0.762 32 K HN 0.430 nan 8.250 nan 0.000 0.472 33 K N 0.335 120.737 120.400 0.004 0.000 2.393 33 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 33 K C 0.944 177.540 176.600 -0.006 0.000 1.026 33 K CA -0.113 56.174 56.287 -0.001 0.000 1.064 33 K CB 0.708 33.208 32.500 0.001 0.000 0.833 33 K HN 0.099 nan 8.250 nan 0.000 0.521 34 G N 0.690 109.485 108.800 -0.008 0.000 2.599 34 G HA2 0.050 4.010 3.960 -0.000 0.000 0.264 34 G HA3 0.050 4.010 3.960 -0.000 0.000 0.264 34 G C -0.422 174.465 174.900 -0.021 0.000 1.200 34 G CA -0.460 44.631 45.100 -0.015 0.000 0.896 34 G HN 0.070 nan 8.290 nan 0.000 0.536 35 S N -0.929 114.755 115.700 -0.027 0.000 2.568 35 S HA 0.255 4.725 4.470 -0.000 0.000 0.282 35 S C 0.761 175.336 174.600 -0.041 0.000 1.338 35 S CA -0.198 57.982 58.200 -0.032 0.000 1.045 35 S CB 0.111 63.290 63.200 -0.034 0.000 0.873 35 S HN 0.581 nan 8.310 nan 0.000 0.516 36 T N 3.832 118.359 114.554 -0.044 0.000 2.851 36 T HA 0.601 4.951 4.350 -0.000 0.000 0.298 36 T C -0.022 174.640 174.700 -0.064 0.000 0.977 36 T CA -0.005 62.063 62.100 -0.053 0.000 1.126 36 T CB 0.864 69.700 68.868 -0.054 0.000 0.916 36 T HN 0.880 nan 8.240 nan 0.000 0.529 37 A N 2.809 125.586 122.820 -0.071 0.000 2.539 37 A HA 0.854 5.174 4.320 -0.000 0.000 0.296 37 A C -1.353 176.179 177.584 -0.087 0.000 1.073 37 A CA -0.956 51.033 52.037 -0.080 0.000 0.700 37 A CB 1.243 20.194 19.000 -0.082 0.000 1.296 37 A HN 0.806 nan 8.150 nan 0.000 0.405 38 L N -1.407 119.763 121.223 -0.088 0.000 2.409 38 L HA 1.063 5.403 4.340 -0.000 0.000 0.255 38 L C -0.138 176.689 176.870 -0.072 0.000 1.027 38 L CA -0.338 54.448 54.840 -0.091 0.000 0.834 38 L CB 1.558 43.565 42.059 -0.087 0.000 1.426 38 L HN 1.230 nan 8.230 nan 0.000 0.411 39 G N 1.008 109.767 108.800 -0.069 0.000 2.620 39 G HA2 0.756 4.716 3.960 -0.000 0.000 0.301 39 G HA3 0.756 4.716 3.960 -0.000 0.000 0.301 39 G C -1.415 173.471 174.900 -0.024 0.000 1.347 39 G CA -0.548 44.538 45.100 -0.023 0.000 0.971 39 G HN 1.188 nan 8.290 nan 0.000 0.488 40 M N 0.407 120.037 119.600 0.049 0.000 2.413 40 M HA 0.633 5.113 4.480 -0.000 0.000 0.287 40 M C -1.693 174.721 176.300 0.190 0.000 1.186 40 M CA -0.902 54.444 55.300 0.075 0.000 0.927 40 M CB 2.351 35.036 32.600 0.141 0.000 1.715 40 M HN 0.285 nan 8.290 nan 0.000 0.478 41 K N 2.763 123.257 120.400 0.158 0.000 2.218 41 K HA 0.654 4.974 4.320 -0.000 0.000 0.276 41 K C -1.068 175.714 176.600 0.303 0.000 1.022 41 K CA -0.092 56.273 56.287 0.129 0.000 0.946 41 K CB 0.837 33.370 32.500 0.054 0.000 1.000 41 K HN 0.549 nan 8.250 nan 0.000 0.468 42 F N -0.708 119.307 119.950 0.109 0.000 2.790 42 F HA 0.671 5.198 4.527 -0.000 0.000 0.337 42 F C -0.708 175.119 175.800 0.045 0.000 1.163 42 F CA -1.771 56.274 58.000 0.076 0.000 0.997 42 F CB 0.355 39.392 39.000 0.061 0.000 1.437 42 F HN 0.396 nan 8.300 nan 0.000 0.512 43 A N 1.390 124.367 122.820 0.261 0.000 2.537 43 A HA 0.193 4.513 4.320 -0.000 0.000 0.260 43 A C 0.312 177.883 177.584 -0.023 0.000 1.082 43 A CA 0.580 52.682 52.037 0.109 0.000 0.765 43 A CB -1.892 17.202 19.000 0.156 0.000 1.019 43 A HN 0.982 nan 8.150 nan 0.000 0.507 44 N N 0.183 118.813 118.700 -0.117 0.000 2.714 44 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 44 N C 0.322 175.635 175.510 -0.329 0.000 1.117 44 N CA 1.174 54.132 53.050 -0.153 0.000 0.719 44 N CB -0.952 37.507 38.487 -0.046 0.000 1.081 44 N HN 1.286 nan 8.380 nan 0.000 0.557 45 G N -1.744 106.627 108.800 -0.715 0.000 2.548 45 G HA2 0.673 4.633 3.960 -0.000 0.000 0.301 45 G HA3 0.673 4.633 3.960 -0.000 0.000 0.301 45 G C -1.823 172.411 174.900 -1.109 0.000 1.349 45 G CA -0.042 44.445 45.100 -1.022 0.000 0.792 45 G HN 0.361 nan 8.290 nan 0.000 0.481 46 V N -0.414 119.096 119.914 -0.673 0.000 3.087 46 V HA 0.834 4.954 4.120 -0.000 0.000 0.306 46 V C -1.487 174.734 176.094 0.212 0.000 1.187 46 V CA -0.591 61.607 62.300 -0.170 0.000 0.999 46 V CB 1.943 33.729 31.823 -0.061 0.000 1.049 46 V HN 1.447 nan 8.190 nan 0.000 0.431 47 L N 4.028 125.443 121.223 0.321 0.000 2.376 47 L HA 0.870 5.210 4.340 -0.000 0.000 0.258 47 L C -1.548 175.404 176.870 0.137 0.000 1.013 47 L CA -0.646 54.349 54.840 0.259 0.000 0.822 47 L CB 2.080 44.256 42.059 0.196 0.000 1.388 47 L HN 0.547 nan 8.230 nan 0.000 0.413 48 L N 2.224 123.495 121.223 0.080 0.000 2.381 48 L HA 0.693 5.032 4.340 -0.000 0.000 0.268 48 L C -0.931 175.889 176.870 -0.084 0.000 0.997 48 L CA -0.522 54.321 54.840 0.004 0.000 0.818 48 L CB 2.276 44.343 42.059 0.014 0.000 1.310 48 L HN 0.596 nan 8.230 nan 0.000 0.416 49 I N 1.278 121.788 120.570 -0.101 0.000 2.533 49 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 49 I C -0.577 175.476 176.117 -0.106 0.000 1.056 49 I CA -0.339 60.880 61.300 -0.135 0.000 1.057 49 I CB 2.283 40.186 38.000 -0.161 0.000 1.240 49 I HN 0.475 nan 8.210 nan 0.000 0.423 50 S N 3.771 119.411 115.700 -0.100 0.000 2.532 50 S HA 0.392 4.862 4.470 -0.000 0.000 0.299 50 S C -1.041 173.515 174.600 -0.072 0.000 1.105 50 S CA -0.607 57.544 58.200 -0.083 0.000 1.018 50 S CB 1.562 64.716 63.200 -0.077 0.000 1.021 50 S HN 0.619 nan 8.310 nan 0.000 0.483 51 D N 2.412 122.773 120.400 -0.066 0.000 2.354 51 D HA 0.443 5.083 4.640 -0.000 0.000 0.247 51 D C -0.800 175.473 176.300 -0.045 0.000 1.138 51 D CA -0.041 53.927 54.000 -0.054 0.000 0.958 51 D CB 0.787 41.556 40.800 -0.053 0.000 1.144 51 D HN 0.586 nan 8.370 nan 0.000 0.458 52 K N 1.337 121.715 120.400 -0.036 0.000 2.507 52 K HA 0.331 4.651 4.320 -0.000 0.000 0.251 52 K C -0.395 176.191 176.600 -0.024 0.000 0.943 52 K CA -0.761 55.508 56.287 -0.030 0.000 0.794 52 K CB 1.914 34.399 32.500 -0.026 0.000 1.188 52 K HN 0.074 nan 8.250 nan 0.000 0.428 53 K N 1.922 122.309 120.400 -0.022 0.000 2.989 53 K HA 0.074 4.394 4.320 -0.000 0.000 0.264 53 K C -0.443 176.149 176.600 -0.014 0.000 1.228 53 K CA -0.127 56.149 56.287 -0.018 0.000 1.186 53 K CB -0.139 32.351 32.500 -0.017 0.000 1.409 53 K HN 0.309 nan 8.250 nan 0.000 0.271 54 V N 2.787 122.693 119.914 -0.014 0.000 2.479 54 V HA 0.055 4.175 4.120 -0.000 0.000 0.281 54 V C 0.289 176.378 176.094 -0.009 0.000 1.031 54 V CA -0.016 62.278 62.300 -0.011 0.000 1.038 54 V CB 0.195 32.013 31.823 -0.009 0.000 0.981 54 V HN 0.543 nan 8.190 nan 0.000 0.478 55 R N 3.188 123.683 120.500 -0.008 0.000 2.539 55 R HA 0.707 5.047 4.340 -0.000 0.000 0.295 55 R C -0.770 175.527 176.300 -0.005 0.000 1.138 55 R CA -0.395 55.701 56.100 -0.006 0.000 0.936 55 R CB 1.627 31.923 30.300 -0.007 0.000 1.182 55 R HN 0.594 nan 8.270 nan 0.000 0.459 56 S N 1.783 117.480 115.700 -0.004 0.000 2.714 56 S HA -0.063 4.407 4.470 -0.000 0.000 0.489 56 S C 0.477 175.076 174.600 -0.003 0.000 0.726 56 S CA -0.211 57.987 58.200 -0.003 0.000 1.532 56 S CB 0.090 63.288 63.200 -0.003 0.000 1.117 56 S HN 0.982 nan 8.310 nan 0.000 0.326 57 R N 4.313 124.812 120.500 -0.002 0.000 2.285 57 R HA 0.101 4.441 4.340 -0.000 0.000 0.213 57 R C 1.549 177.848 176.300 -0.001 0.000 1.068 57 R CA 1.426 57.525 56.100 -0.001 0.000 1.004 57 R CB -0.440 29.859 30.300 -0.001 0.000 0.873 57 R HN 0.617 nan 8.270 nan 0.000 0.467 58 L N 0.804 122.026 121.223 -0.002 0.000 2.478 58 L HA 0.144 4.484 4.340 -0.000 0.000 0.223 58 L C 0.927 177.796 176.870 -0.002 0.000 1.140 58 L CA 0.076 54.915 54.840 -0.002 0.000 0.842 58 L CB -0.200 41.858 42.059 -0.002 0.000 0.953 58 L HN 0.161 nan 8.230 nan 0.000 0.452 59 I N 0.745 121.314 120.570 -0.002 0.000 2.519 59 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 59 I C 0.658 176.774 176.117 -0.002 0.000 1.047 59 I CA -0.019 61.280 61.300 -0.003 0.000 1.381 59 I CB 0.984 38.982 38.000 -0.004 0.000 1.417 59 I HN 0.063 nan 8.210 nan 0.000 0.540 60 E N 4.939 125.137 120.200 -0.002 0.000 2.290 60 E HA 0.022 4.372 4.350 -0.000 0.000 0.277 60 E C 0.384 176.982 176.600 -0.003 0.000 1.035 60 E CA -0.089 56.310 56.400 -0.002 0.000 0.873 60 E CB 1.504 31.203 29.700 -0.002 0.000 1.029 60 E HN 0.441 nan 8.360 nan 0.000 0.419 61 Q N 3.119 122.918 119.800 -0.001 0.000 2.123 61 Q HA -0.074 4.266 4.340 -0.000 0.000 0.196 61 Q C 1.203 177.202 176.000 -0.001 0.000 0.958 61 Q CA 1.192 56.994 55.803 -0.002 0.000 0.841 61 Q CB 0.197 28.935 28.738 0.001 0.000 0.915 61 Q HN 0.404 nan 8.270 nan 0.000 0.455 62 N N -0.422 118.279 118.700 0.000 0.000 2.205 62 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 62 N C 1.499 177.007 175.510 -0.002 0.000 1.015 62 N CA 1.352 54.403 53.050 0.001 0.000 0.862 62 N CB -0.436 38.052 38.487 0.002 0.000 0.986 62 N HN 0.130 nan 8.380 nan 0.000 0.429 63 S N 0.067 115.764 115.700 -0.004 0.000 2.461 63 S HA 0.160 4.630 4.470 -0.000 0.000 0.228 63 S C 0.773 175.367 174.600 -0.010 0.000 1.005 63 S CA -0.223 57.973 58.200 -0.006 0.000 0.942 63 S CB -0.018 63.179 63.200 -0.005 0.000 0.776 63 S HN 0.148 nan 8.310 nan 0.000 0.514 64 I N 2.364 122.927 120.570 -0.011 0.000 2.598 64 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 64 I C 0.048 176.153 176.117 -0.020 0.000 1.140 64 I CA 0.165 61.456 61.300 -0.015 0.000 1.420 64 I CB 0.577 38.568 38.000 -0.015 0.000 1.387 64 I HN 0.187 nan 8.210 nan 0.000 0.553 65 E N 6.609 126.792 120.200 -0.027 0.000 2.502 65 E HA 0.209 4.559 4.350 -0.000 0.000 0.261 65 E C -0.070 176.501 176.600 -0.048 0.000 0.974 65 E CA -0.443 55.935 56.400 -0.037 0.000 0.795 65 E CB 0.841 30.519 29.700 -0.037 0.000 1.385 65 E HN 0.399 nan 8.360 nan 0.000 0.400 66 K N 2.853 123.222 120.400 -0.052 0.000 2.116 66 K HA 0.157 4.477 4.320 -0.000 0.000 0.203 66 K C 0.462 177.011 176.600 -0.085 0.000 1.052 66 K CA 0.549 56.797 56.287 -0.064 0.000 0.952 66 K CB 0.180 32.643 32.500 -0.060 0.000 0.729 66 K HN 0.502 nan 8.250 nan 0.000 0.446 67 I N 2.742 123.260 120.570 -0.087 0.000 2.352 67 I HA 0.024 4.194 4.170 -0.000 0.000 0.290 67 I C -0.096 175.948 176.117 -0.122 0.000 1.036 67 I CA 0.030 61.261 61.300 -0.114 0.000 1.336 67 I CB 0.774 38.709 38.000 -0.109 0.000 1.407 67 I HN 0.018 nan 8.210 nan 0.000 0.497 68 Q N 6.902 126.615 119.800 -0.145 0.000 2.325 68 Q HA 0.488 4.828 4.340 -0.000 0.000 0.270 68 Q C -0.937 174.969 176.000 -0.157 0.000 1.020 68 Q CA -0.869 54.858 55.803 -0.128 0.000 0.785 68 Q CB 3.000 31.679 28.738 -0.099 0.000 1.259 68 Q HN 0.579 nan 8.270 nan 0.000 0.452 69 L N 3.311 124.441 121.223 -0.154 0.000 2.455 69 L HA 0.033 4.373 4.340 -0.000 0.000 0.272 69 L C 1.010 177.836 176.870 -0.073 0.000 1.174 69 L CA -0.119 54.621 54.840 -0.167 0.000 0.869 69 L CB 0.386 42.362 42.059 -0.138 0.000 1.130 69 L HN 0.650 nan 8.230 nan 0.000 0.474 70 I N 0.953 121.506 120.570 -0.027 0.000 2.628 70 I HA 0.041 4.211 4.170 -0.000 0.000 0.255 70 I C 0.673 176.816 176.117 0.044 0.000 1.119 70 I CA 0.975 62.301 61.300 0.044 0.000 1.448 70 I CB -0.757 37.325 38.000 0.138 0.000 1.133 70 I HN 0.706 nan 8.210 nan 0.000 0.438 71 D N -1.471 118.964 120.400 0.059 0.000 2.895 71 D HA 0.080 4.720 4.640 -0.000 0.000 0.320 71 D C 0.201 176.520 176.300 0.032 0.000 1.249 71 D CA -0.395 53.641 54.000 0.060 0.000 0.997 71 D CB 0.335 41.202 40.800 0.112 0.000 1.430 71 D HN -0.307 nan 8.370 nan 0.000 0.558 72 D N -1.552 118.823 120.400 -0.042 0.000 2.310 72 D HA -0.029 4.611 4.640 -0.000 0.000 0.212 72 D C 0.399 176.511 176.300 -0.312 0.000 0.965 72 D CA 1.116 54.961 54.000 -0.258 0.000 0.879 72 D CB -0.048 40.449 40.800 -0.504 0.000 0.921 72 D HN 0.376 nan 8.370 nan 0.000 0.510 73 Y N -0.970 119.466 120.300 0.227 0.000 2.500 73 Y HA 0.292 4.842 4.550 -0.000 0.000 0.246 73 Y C 0.011 176.133 175.900 0.370 0.000 1.146 73 Y CA -0.326 57.926 58.100 0.253 0.000 1.230 73 Y CB 1.171 39.705 38.460 0.124 0.000 1.214 73 Y HN -0.325 nan 8.280 nan 0.000 0.526 74 V N 0.299 120.490 119.914 0.462 0.000 2.777 74 V HA 0.852 4.972 4.120 -0.000 0.000 0.306 74 V C -0.555 175.609 176.094 0.116 0.000 1.112 74 V CA -1.154 61.374 62.300 0.379 0.000 0.917 74 V CB 1.448 33.439 31.823 0.280 0.000 1.018 74 V HN 0.083 nan 8.190 nan 0.000 0.426 75 A N 3.056 125.892 122.820 0.027 0.000 2.479 75 A HA 1.082 5.402 4.320 -0.000 0.000 0.296 75 A C -0.574 176.962 177.584 -0.080 0.000 1.121 75 A CA -0.208 51.690 52.037 -0.232 0.000 0.743 75 A CB 2.128 20.680 19.000 -0.747 0.000 1.323 75 A HN 1.782 nan 8.150 nan 0.000 0.415 76 A N -0.190 122.514 122.820 -0.193 0.000 2.498 76 A HA 0.831 5.151 4.320 -0.000 0.000 0.298 76 A C -0.560 176.867 177.584 -0.260 0.000 1.075 76 A CA -0.094 51.739 52.037 -0.341 0.000 0.714 76 A CB 1.347 19.954 19.000 -0.654 0.000 1.299 76 A HN 2.181 nan 8.150 nan 0.000 0.407 77 V N -1.037 118.724 119.914 -0.255 0.000 2.864 77 V HA 0.970 5.090 4.120 -0.000 0.000 0.314 77 V C -0.099 175.876 176.094 -0.198 0.000 1.073 77 V CA -0.048 62.142 62.300 -0.183 0.000 0.956 77 V CB 1.277 33.022 31.823 -0.130 0.000 1.023 77 V HN 1.482 nan 8.190 nan 0.000 0.435 78 T N -0.767 113.699 114.554 -0.146 0.000 2.901 78 T HA 0.815 5.165 4.350 -0.000 0.000 0.293 78 T C -0.486 174.166 174.700 -0.080 0.000 1.084 78 T CA -0.451 61.575 62.100 -0.123 0.000 1.008 78 T CB 1.813 70.611 68.868 -0.117 0.000 1.170 78 T HN 1.382 nan 8.240 nan 0.000 0.509 79 S N -0.456 115.208 115.700 -0.060 0.000 2.540 79 S HA 0.830 5.300 4.470 -0.000 0.000 0.275 79 S C 0.108 174.696 174.600 -0.020 0.000 1.123 79 S CA 0.681 58.858 58.200 -0.039 0.000 0.907 79 S CB 0.848 64.026 63.200 -0.038 0.000 1.081 79 S HN 2.235 nan 8.310 nan 0.000 0.476 80 G N 2.683 111.477 108.800 -0.011 0.000 2.341 80 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.196 80 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.196 80 G C -1.355 173.549 174.900 0.007 0.000 1.231 80 G CA -0.588 44.515 45.100 0.005 0.000 1.155 80 G HN 0.979 nan 8.290 nan 0.000 0.529 81 L N 1.270 122.505 121.223 0.020 0.000 2.500 81 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 81 L C 2.077 178.958 176.870 0.018 0.000 1.149 81 L CA 0.029 54.882 54.840 0.022 0.000 0.897 81 L CB 1.096 43.175 42.059 0.034 0.000 1.178 81 L HN 0.518 nan 8.230 nan 0.000 0.473 82 V N 4.511 124.430 119.914 0.008 0.000 2.427 82 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 82 V C 2.263 178.363 176.094 0.009 0.000 1.051 82 V CA 2.232 64.533 62.300 0.001 0.000 1.048 82 V CB 0.183 32.004 31.823 -0.005 0.000 0.666 82 V HN 0.998 nan 8.190 nan 0.000 0.456 83 A N -0.613 122.217 122.820 0.018 0.000 1.897 83 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 83 A C 1.907 179.519 177.584 0.046 0.000 1.181 83 A CA 1.830 53.882 52.037 0.025 0.000 0.620 83 A CB -0.770 18.244 19.000 0.023 0.000 0.821 83 A HN 0.578 nan 8.150 nan 0.000 0.443 84 D N 0.260 120.698 120.400 0.064 0.000 2.116 84 D HA -0.118 4.522 4.640 -0.000 0.000 0.193 84 D C 2.209 178.560 176.300 0.086 0.000 0.998 84 D CA 1.757 55.837 54.000 0.133 0.000 0.836 84 D CB -0.372 40.524 40.800 0.159 0.000 0.951 84 D HN 0.418 nan 8.370 nan 0.000 0.449 85 A N 0.481 123.320 122.820 0.031 0.000 1.902 85 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 85 A C 2.158 179.730 177.584 -0.021 0.000 1.181 85 A CA 1.771 53.797 52.037 -0.018 0.000 0.623 85 A CB -0.547 18.434 19.000 -0.031 0.000 0.818 85 A HN 0.157 nan 8.150 nan 0.000 0.443 86 R N -0.333 120.167 120.500 -0.001 0.000 2.091 86 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 86 R C 1.905 178.217 176.300 0.020 0.000 1.136 86 R CA 1.877 57.979 56.100 0.004 0.000 0.959 86 R CB -0.471 29.835 30.300 0.010 0.000 0.856 86 R HN 0.296 nan 8.270 nan 0.000 0.437 87 V N 1.332 121.268 119.914 0.037 0.000 2.332 87 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 87 V C 2.328 178.441 176.094 0.031 0.000 1.055 87 V CA 1.736 64.072 62.300 0.059 0.000 1.038 87 V CB -0.354 31.535 31.823 0.111 0.000 0.651 87 V HN 0.359 nan 8.190 nan 0.000 0.450 88 L N -0.847 120.341 121.223 -0.058 0.000 2.109 88 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 88 L C 2.447 179.357 176.870 0.067 0.000 1.086 88 L CA 0.774 55.556 54.840 -0.098 0.000 0.760 88 L CB -0.524 41.381 42.059 -0.257 0.000 0.910 88 L HN 0.181 nan 8.230 nan 0.000 0.437 89 V N -0.000 119.930 119.914 0.028 0.000 2.343 89 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 89 V C 2.114 178.248 176.094 0.067 0.000 1.051 89 V CA 1.926 64.251 62.300 0.042 0.000 1.036 89 V CB -0.511 31.302 31.823 -0.015 0.000 0.654 89 V HN 0.444 nan 8.190 nan 0.000 0.451 90 D N -0.522 119.917 120.400 0.064 0.000 2.117 90 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 90 D C 1.883 178.227 176.300 0.074 0.000 0.987 90 D CA 1.374 55.409 54.000 0.058 0.000 0.829 90 D CB -0.373 40.465 40.800 0.063 0.000 0.961 90 D HN 0.470 nan 8.370 nan 0.000 0.460 91 F N 1.757 121.698 119.950 -0.015 0.000 2.102 91 F HA -0.175 4.352 4.527 0.000 0.000 0.298 91 F C 2.254 178.052 175.800 -0.003 0.000 1.105 91 F CA 1.733 59.722 58.000 -0.018 0.000 1.239 91 F CB -0.277 38.691 39.000 -0.055 0.000 0.991 91 F HN -0.054 nan 8.300 nan 0.000 0.474 92 A N 0.572 123.471 122.820 0.132 0.000 1.908 92 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 92 A C 2.313 179.879 177.584 -0.029 0.000 1.181 92 A CA 1.856 53.936 52.037 0.072 0.000 0.627 92 A CB -0.767 18.408 19.000 0.291 0.000 0.818 92 A HN 0.484 nan 8.150 nan 0.000 0.445 93 R N -0.714 119.780 120.500 -0.009 0.000 2.073 93 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 93 R C 2.013 178.268 176.300 -0.075 0.000 1.134 93 R CA 1.683 57.769 56.100 -0.023 0.000 0.952 93 R CB -0.456 29.840 30.300 -0.007 0.000 0.850 93 R HN 0.580 nan 8.270 nan 0.000 0.433 94 I N -0.166 120.327 120.570 -0.128 0.000 2.252 94 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 94 I C 2.551 178.536 176.117 -0.220 0.000 1.102 94 I CA 1.038 62.243 61.300 -0.159 0.000 1.385 94 I CB -0.258 37.645 38.000 -0.162 0.000 1.064 94 I HN 0.149 nan 8.210 nan 0.000 0.414 95 S N 0.431 115.912 115.700 -0.366 0.000 2.368 95 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 95 S C 2.228 176.726 174.600 -0.169 0.000 1.030 95 S CA 1.449 59.436 58.200 -0.355 0.000 0.999 95 S CB -0.216 62.665 63.200 -0.531 0.000 0.844 95 S HN 0.479 nan 8.310 nan 0.000 0.459 96 A N 1.118 123.867 122.820 -0.120 0.000 1.902 96 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 96 A C 2.203 179.771 177.584 -0.026 0.000 1.181 96 A CA 1.512 53.522 52.037 -0.046 0.000 0.623 96 A CB -0.692 18.304 19.000 -0.006 0.000 0.818 96 A HN 0.527 nan 8.150 nan 0.000 0.443 97 Q N -0.228 119.547 119.800 -0.042 0.000 2.119 97 Q HA -0.190 4.150 4.340 -0.000 0.000 0.201 97 Q C 2.170 178.147 176.000 -0.037 0.000 0.972 97 Q CA 1.765 57.551 55.803 -0.028 0.000 0.847 97 Q CB -0.506 28.212 28.738 -0.032 0.000 0.903 97 Q HN 0.836 nan 8.270 nan 0.000 0.433 98 Q N 0.333 120.094 119.800 -0.064 0.000 2.084 98 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 98 Q C 2.031 178.000 176.000 -0.052 0.000 0.978 98 Q CA 1.355 57.117 55.803 -0.069 0.000 0.844 98 Q CB -0.092 28.592 28.738 -0.090 0.000 0.898 98 Q HN 0.457 nan 8.270 nan 0.000 0.426 99 E N 1.180 121.374 120.200 -0.011 0.000 2.077 99 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 99 E C 1.702 178.358 176.600 0.093 0.000 0.989 99 E CA 1.090 57.539 56.400 0.082 0.000 0.800 99 E CB 0.178 29.942 29.700 0.107 0.000 0.746 99 E HN 0.176 nan 8.360 nan 0.000 0.452 100 K N -0.154 120.276 120.400 0.049 0.000 2.097 100 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 100 K C 2.092 178.701 176.600 0.016 0.000 1.049 100 K CA 1.216 57.533 56.287 0.050 0.000 0.933 100 K CB 0.083 32.609 32.500 0.044 0.000 0.717 100 K HN 0.054 nan 8.250 nan 0.000 0.442 101 V N 0.969 120.870 119.914 -0.022 0.000 2.358 101 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 101 V C 2.081 178.113 176.094 -0.103 0.000 1.047 101 V CA 1.962 64.232 62.300 -0.050 0.000 1.035 101 V CB -0.475 31.316 31.823 -0.054 0.000 0.658 101 V HN 0.373 nan 8.190 nan 0.000 0.452 102 T N -0.680 113.761 114.554 -0.188 0.000 2.701 102 T HA -0.160 4.190 4.350 -0.000 0.000 0.263 102 T C 1.623 176.035 174.700 -0.479 0.000 1.040 102 T CA 2.004 63.854 62.100 -0.416 0.000 1.147 102 T CB -0.266 68.197 68.868 -0.675 0.000 0.865 102 T HN 0.545 nan 8.240 nan 0.000 0.426 103 Y N -0.257 120.032 120.300 -0.017 0.000 2.462 103 Y HA 0.439 4.989 4.550 -0.000 0.000 0.253 103 Y C 2.051 177.942 175.900 -0.015 0.000 1.095 103 Y CA -0.106 57.984 58.100 -0.017 0.000 1.283 103 Y CB 0.184 38.632 38.460 -0.020 0.000 1.138 103 Y HN 0.340 nan 8.280 nan 0.000 0.522 104 G N 0.298 109.159 108.800 0.103 0.000 2.213 104 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 104 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 104 G C 0.268 175.206 174.900 0.063 0.000 0.991 104 G CA 0.280 45.419 45.100 0.064 0.000 0.629 104 G HN 0.672 nan 8.290 nan 0.000 0.517 105 S N -1.580 114.172 115.700 0.086 0.000 2.636 105 S HA 0.678 5.148 4.470 -0.000 0.000 0.268 105 S C -1.119 173.512 174.600 0.053 0.000 1.159 105 S CA -0.411 57.817 58.200 0.047 0.000 0.815 105 S CB 1.980 65.180 63.200 0.000 0.000 1.130 105 S HN 1.223 nan 8.310 nan 0.000 0.471 106 L N 2.635 123.868 121.223 0.016 0.000 2.283 106 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 106 L C 0.346 177.193 176.870 -0.039 0.000 1.033 106 L CA -0.507 54.334 54.840 0.002 0.000 0.848 106 L CB 0.902 42.974 42.059 0.022 0.000 1.226 106 L HN 0.753 nan 8.230 nan 0.000 0.429 107 V N 3.421 123.294 119.914 -0.068 0.000 2.453 107 V HA -0.012 4.108 4.120 -0.000 0.000 0.247 107 V C 0.681 176.739 176.094 -0.061 0.000 1.048 107 V CA 1.085 63.338 62.300 -0.078 0.000 1.049 107 V CB -0.395 31.362 31.823 -0.109 0.000 0.672 107 V HN 0.781 nan 8.190 nan 0.000 0.457 108 N N -0.682 117.981 118.700 -0.062 0.000 2.519 108 N HA 0.308 5.048 4.740 -0.000 0.000 0.286 108 N C 0.297 175.776 175.510 -0.051 0.000 1.079 108 N CA -0.301 52.727 53.050 -0.038 0.000 0.878 108 N CB 1.574 40.032 38.487 -0.048 0.000 1.375 108 N HN 0.097 nan 8.380 nan 0.000 0.514 109 I N 1.666 122.232 120.570 -0.007 0.000 2.423 109 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 109 I C 2.072 178.033 176.117 -0.261 0.000 1.151 109 I CA 0.969 62.239 61.300 -0.050 0.000 1.421 109 I CB 0.124 38.186 38.000 0.103 0.000 1.079 109 I HN 0.662 nan 8.210 nan 0.000 0.431 110 E N 1.223 121.258 120.200 -0.275 0.000 2.160 110 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 110 E C 1.739 178.098 176.600 -0.403 0.000 0.991 110 E CA 1.628 57.682 56.400 -0.576 0.000 0.810 110 E CB 0.039 29.584 29.700 -0.259 0.000 0.742 110 E HN 0.576 nan 8.360 nan 0.000 0.466 111 N N 0.249 118.806 118.700 -0.238 0.000 2.188 111 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 111 N C 1.701 177.097 175.510 -0.191 0.000 1.018 111 N CA 0.886 53.829 53.050 -0.177 0.000 0.858 111 N CB -0.153 38.262 38.487 -0.120 0.000 0.989 111 N HN 0.111 nan 8.380 nan 0.000 0.426 112 L N 0.642 121.731 121.223 -0.225 0.000 2.017 112 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 112 L C 1.746 178.390 176.870 -0.376 0.000 1.073 112 L CA 1.408 56.101 54.840 -0.245 0.000 0.745 112 L CB -0.498 41.420 42.059 -0.236 0.000 0.894 112 L HN -0.012 nan 8.230 nan 0.000 0.432 113 V N -0.197 119.367 119.914 -0.582 0.000 2.343 113 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 113 V C 2.605 178.478 176.094 -0.369 0.000 1.051 113 V CA 2.074 63.945 62.300 -0.715 0.000 1.036 113 V CB -0.743 30.555 31.823 -0.874 0.000 0.654 113 V HN 0.466 nan 8.190 nan 0.000 0.451 114 K N -0.206 120.017 120.400 -0.296 0.000 2.097 114 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 114 K C 2.391 178.947 176.600 -0.074 0.000 1.049 114 K CA 1.375 57.569 56.287 -0.155 0.000 0.933 114 K CB -0.228 32.193 32.500 -0.131 0.000 0.717 114 K HN 0.419 nan 8.250 nan 0.000 0.442 115 R N 0.383 120.854 120.500 -0.049 0.000 2.092 115 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 115 R C 2.309 178.702 176.300 0.156 0.000 1.119 115 R CA 1.103 57.250 56.100 0.078 0.000 0.970 115 R CB -0.375 29.989 30.300 0.107 0.000 0.864 115 R HN 0.009 nan 8.270 nan 0.000 0.440 116 V N 1.098 121.078 119.914 0.109 0.000 2.295 116 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 116 V C 2.465 178.510 176.094 -0.081 0.000 1.049 116 V CA 1.989 64.333 62.300 0.072 0.000 1.024 116 V CB -0.722 31.162 31.823 0.102 0.000 0.648 116 V HN 0.391 nan 8.190 nan 0.000 0.447 117 A N -0.230 122.559 122.820 -0.051 0.000 1.972 117 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 117 A C 1.954 179.521 177.584 -0.028 0.000 1.169 117 A CA 1.981 53.996 52.037 -0.036 0.000 0.635 117 A CB -0.559 18.427 19.000 -0.024 0.000 0.810 117 A HN 0.545 nan 8.150 nan 0.000 0.446 118 D N -0.979 119.409 120.400 -0.021 0.000 2.144 118 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 118 D C 2.060 178.363 176.300 0.005 0.000 0.978 118 D CA 1.586 55.593 54.000 0.012 0.000 0.833 118 D CB -0.345 40.473 40.800 0.030 0.000 0.961 118 D HN 0.566 nan 8.370 nan 0.000 0.470 119 Q N 0.255 119.992 119.800 -0.105 0.000 2.096 119 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 119 Q C 2.030 178.009 176.000 -0.034 0.000 0.982 119 Q CA 1.474 57.157 55.803 -0.200 0.000 0.850 119 Q CB -0.192 28.096 28.738 -0.749 0.000 0.901 119 Q HN 0.274 nan 8.270 nan 0.000 0.422 120 M N -0.481 119.066 119.600 -0.088 0.000 2.156 120 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 120 M C 2.297 178.702 176.300 0.174 0.000 1.067 120 M CA 1.497 56.834 55.300 0.063 0.000 1.131 120 M CB -0.334 32.248 32.600 -0.031 0.000 1.368 120 M HN 0.264 nan 8.290 nan 0.000 0.416 121 Q N 1.044 120.912 119.800 0.113 0.000 2.096 121 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 121 Q C 1.842 177.952 176.000 0.184 0.000 0.982 121 Q CA 1.866 57.740 55.803 0.118 0.000 0.850 121 Q CB -0.306 28.480 28.738 0.081 0.000 0.901 121 Q HN 0.626 nan 8.270 nan 0.000 0.422 122 Q N -0.817 119.132 119.800 0.248 0.000 2.096 122 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 122 Q C 1.317 177.515 176.000 0.329 0.000 0.982 122 Q CA 1.530 57.527 55.803 0.323 0.000 0.850 122 Q CB -0.121 28.763 28.738 0.242 0.000 0.901 122 Q HN 0.439 nan 8.270 nan 0.000 0.422 123 Y N -0.165 120.206 120.300 0.117 0.000 2.632 123 Y HA -0.060 4.490 4.550 -0.000 0.000 0.301 123 Y C 2.125 178.043 175.900 0.029 0.000 1.172 123 Y CA 1.352 59.484 58.100 0.053 0.000 1.328 123 Y CB -0.040 38.403 38.460 -0.028 0.000 1.016 123 Y HN 0.303 nan 8.280 nan 0.000 0.529 124 T N -4.454 110.194 114.554 0.157 0.000 3.023 124 T HA 0.056 4.406 4.350 -0.000 0.000 0.253 124 T C 1.437 176.113 174.700 -0.040 0.000 1.038 124 T CA 0.327 62.447 62.100 0.035 0.000 0.962 124 T CB 0.281 69.154 68.868 0.009 0.000 1.018 124 T HN 0.373 nan 8.240 nan 0.000 0.521 125 Q N -0.774 119.022 119.800 -0.008 0.000 2.422 125 Q HA 0.308 4.648 4.340 -0.000 0.000 0.255 125 Q C -0.754 175.073 176.000 -0.288 0.000 0.864 125 Q CA -0.281 55.425 55.803 -0.162 0.000 0.968 125 Q CB 0.606 29.223 28.738 -0.201 0.000 1.130 125 Q HN 0.630 nan 8.270 nan 0.000 0.556 126 Y N 0.034 120.279 120.300 -0.092 0.000 2.323 126 Y HA 0.525 5.075 4.550 -0.000 0.000 0.331 126 Y C 0.868 176.694 175.900 -0.124 0.000 1.092 126 Y CA -0.477 57.556 58.100 -0.112 0.000 1.150 126 Y CB 1.387 39.758 38.460 -0.150 0.000 1.200 126 Y HN 0.061 nan 8.280 nan 0.000 0.472 127 G N 0.377 109.191 108.800 0.022 0.000 2.606 127 G HA2 0.401 4.361 3.960 -0.000 0.000 0.252 127 G HA3 0.401 4.361 3.960 -0.000 0.000 0.252 127 G C 0.842 175.729 174.900 -0.021 0.000 1.206 127 G CA -0.053 45.039 45.100 -0.012 0.000 0.861 127 G HN 1.222 nan 8.290 nan 0.000 0.561 128 G N -2.157 106.623 108.800 -0.034 0.000 2.176 128 G HA2 0.023 3.983 3.960 -0.000 0.000 0.253 128 G HA3 0.023 3.983 3.960 -0.000 0.000 0.253 128 G C 0.316 175.174 174.900 -0.071 0.000 0.979 128 G CA 0.938 46.012 45.100 -0.045 0.000 0.641 128 G HN 2.148 nan 8.290 nan 0.000 0.530 129 V N -2.310 117.549 119.914 -0.092 0.000 3.007 129 V HA 0.948 5.068 4.120 -0.000 0.000 0.311 129 V C -0.085 175.983 176.094 -0.043 0.000 1.120 129 V CA -0.817 61.420 62.300 -0.104 0.000 0.980 129 V CB 1.662 33.301 31.823 -0.306 0.000 1.033 129 V HN 0.939 nan 8.190 nan 0.000 0.429 130 R N 1.778 122.273 120.500 -0.007 0.000 2.643 130 R HA 0.814 5.154 4.340 -0.000 0.000 0.272 130 R C -2.812 173.502 176.300 0.023 0.000 0.995 130 R CA -1.839 54.264 56.100 0.006 0.000 1.032 130 R CB 0.763 31.063 30.300 0.001 0.000 1.126 130 R HN 0.484 nan 8.270 nan 0.000 0.505 131 P HA -0.042 nan 4.420 nan 0.000 0.271 131 P C -1.132 176.143 177.300 -0.042 0.000 1.233 131 P CA -0.039 63.093 63.100 0.052 0.000 0.789 131 P CB 0.203 31.942 31.700 0.066 0.000 0.951 132 Y N -0.325 119.968 120.300 -0.012 0.000 2.377 132 Y HA 0.326 4.876 4.550 0.000 0.000 0.330 132 Y C 1.793 177.684 175.900 -0.016 0.000 1.108 132 Y CA 0.277 58.345 58.100 -0.054 0.000 1.308 132 Y CB 0.085 38.470 38.460 -0.124 0.000 1.216 132 Y HN 0.368 nan 8.280 nan 0.000 0.518 133 G N 3.312 112.188 108.800 0.127 0.000 3.458 133 G HA2 0.430 4.390 3.960 -0.000 0.000 0.256 133 G HA3 0.430 4.390 3.960 -0.000 0.000 0.256 133 G C -1.017 173.926 174.900 0.073 0.000 0.938 133 G CA -0.125 45.027 45.100 0.087 0.000 1.890 133 G HN 0.402 nan 8.290 nan 0.000 0.639 134 V N -0.032 119.927 119.914 0.074 0.000 2.808 134 V HA 0.541 4.661 4.120 -0.000 0.000 0.308 134 V C -0.277 175.828 176.094 0.018 0.000 1.099 134 V CA -0.809 61.510 62.300 0.032 0.000 0.920 134 V CB 2.114 33.943 31.823 0.011 0.000 1.014 134 V HN 0.329 nan 8.190 nan 0.000 0.425 135 S N 3.924 119.624 115.700 0.000 0.000 2.578 135 S HA 0.922 5.392 4.470 -0.000 0.000 0.301 135 S C -0.934 173.641 174.600 -0.042 0.000 1.091 135 S CA -0.551 57.648 58.200 -0.001 0.000 1.032 135 S CB 1.644 64.848 63.200 0.007 0.000 1.064 135 S HN 0.475 nan 8.310 nan 0.000 0.508 136 L N 1.884 123.083 121.223 -0.040 0.000 2.388 136 L HA 0.644 4.984 4.340 -0.000 0.000 0.264 136 L C -0.907 175.905 176.870 -0.095 0.000 0.998 136 L CA -0.332 54.416 54.840 -0.153 0.000 0.817 136 L CB 1.322 43.206 42.059 -0.291 0.000 1.338 136 L HN 0.544 nan 8.230 nan 0.000 0.414 137 I N 1.720 122.184 120.570 -0.176 0.000 2.378 137 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 137 I C -1.049 174.971 176.117 -0.162 0.000 0.992 137 I CA -0.251 61.017 61.300 -0.053 0.000 1.154 137 I CB 1.307 39.280 38.000 -0.046 0.000 1.315 137 I HN 0.341 nan 8.210 nan 0.000 0.448 138 F N 4.673 124.709 119.950 0.144 0.000 2.443 138 F HA 0.746 5.273 4.527 -0.000 0.000 0.335 138 F C 0.367 176.295 175.800 0.213 0.000 1.104 138 F CA -0.512 57.586 58.000 0.163 0.000 1.013 138 F CB 1.848 40.956 39.000 0.181 0.000 1.136 138 F HN 0.414 nan 8.300 nan 0.000 0.470 139 A N 1.995 125.040 122.820 0.375 0.000 2.455 139 A HA 0.926 5.246 4.320 -0.000 0.000 0.300 139 A C -0.485 177.341 177.584 0.404 0.000 1.040 139 A CA -0.111 52.123 52.037 0.329 0.000 0.697 139 A CB 1.498 20.656 19.000 0.262 0.000 1.265 139 A HN 1.093 nan 8.150 nan 0.000 0.407 140 G N 0.270 109.252 108.800 0.303 0.000 2.427 140 G HA2 0.519 4.479 3.960 -0.000 0.000 0.306 140 G HA3 0.519 4.479 3.960 -0.000 0.000 0.306 140 G C -1.831 173.152 174.900 0.138 0.000 1.280 140 G CA -0.565 44.706 45.100 0.286 0.000 0.837 140 G HN 0.699 nan 8.290 nan 0.000 0.482 141 I N 2.034 122.681 120.570 0.129 0.000 2.433 141 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 141 I C -0.764 175.372 176.117 0.032 0.000 1.001 141 I CA -0.581 60.748 61.300 0.049 0.000 1.119 141 I CB 1.145 39.154 38.000 0.016 0.000 1.289 141 I HN 0.832 nan 8.210 nan 0.000 0.438 142 D N 3.951 124.354 120.400 0.005 0.000 2.846 142 D HA 0.229 4.869 4.640 -0.000 0.000 0.273 142 D C 0.349 176.620 176.300 -0.049 0.000 1.145 142 D CA -0.461 53.522 54.000 -0.029 0.000 1.091 142 D CB 0.653 41.459 40.800 0.009 0.000 1.364 142 D HN 0.371 nan 8.370 nan 0.000 0.613 143 Q N -0.845 118.924 119.800 -0.051 0.000 2.369 143 Q HA 0.020 4.360 4.340 -0.000 0.000 0.206 143 Q C 1.661 177.640 176.000 -0.035 0.000 0.963 143 Q CA 0.652 56.425 55.803 -0.051 0.000 0.894 143 Q CB 0.033 28.739 28.738 -0.054 0.000 0.965 143 Q HN 0.469 nan 8.270 nan 0.000 0.475 144 I N -0.921 119.636 120.570 -0.021 0.000 2.333 144 I HA 0.034 4.204 4.170 -0.000 0.000 0.246 144 I C 1.358 177.463 176.117 -0.021 0.000 1.106 144 I CA 1.406 62.698 61.300 -0.014 0.000 1.411 144 I CB -0.811 37.193 38.000 0.007 0.000 1.082 144 I HN 0.203 nan 8.210 nan 0.000 0.420 145 G N 0.309 109.096 108.800 -0.022 0.000 2.332 145 G HA2 0.071 4.031 3.960 -0.000 0.000 0.265 145 G HA3 0.071 4.031 3.960 -0.000 0.000 0.265 145 G C -3.104 171.774 174.900 -0.037 0.000 1.329 145 G CA -0.859 44.218 45.100 -0.037 0.000 0.949 145 G HN -0.137 nan 8.290 nan 0.000 0.476 146 P HA 0.461 nan 4.420 nan 0.000 0.271 146 P C -0.626 176.641 177.300 -0.056 0.000 1.220 146 P CA 0.040 63.093 63.100 -0.078 0.000 0.768 146 P CB 0.609 32.214 31.700 -0.160 0.000 0.848 147 R N 2.639 123.132 120.500 -0.011 0.000 2.750 147 R HA 0.713 5.053 4.340 -0.000 0.000 0.281 147 R C -1.142 175.133 176.300 -0.042 0.000 0.972 147 R CA -1.103 54.968 56.100 -0.048 0.000 0.912 147 R CB 1.463 31.854 30.300 0.151 0.000 1.187 147 R HN 0.367 nan 8.270 nan 0.000 0.464 148 L N 2.522 123.598 121.223 -0.245 0.000 2.482 148 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 148 L C -1.752 174.979 176.870 -0.232 0.000 0.967 148 L CA -0.345 54.441 54.840 -0.090 0.000 0.851 148 L CB 1.166 43.208 42.059 -0.029 0.000 1.242 148 L HN 0.518 nan 8.230 nan 0.000 0.404 149 F N 2.506 122.597 119.950 0.235 0.000 2.588 149 F HA 0.649 5.176 4.527 -0.000 0.000 0.314 149 F C -0.351 175.637 175.800 0.314 0.000 1.069 149 F CA -0.601 57.560 58.000 0.268 0.000 0.931 149 F CB 2.071 41.190 39.000 0.198 0.000 1.260 149 F HN 0.588 nan 8.300 nan 0.000 0.465 150 D N -0.046 120.685 120.400 0.551 0.000 2.423 150 D HA 0.558 5.198 4.640 -0.000 0.000 0.235 150 D C -1.423 175.076 176.300 0.331 0.000 1.011 150 D CA -0.708 53.515 54.000 0.372 0.000 0.963 150 D CB 1.793 42.731 40.800 0.230 0.000 1.349 150 D HN 0.643 nan 8.370 nan 0.000 0.508 151 C N 1.847 121.289 119.300 0.237 0.000 2.701 151 C HA 0.636 5.096 4.460 -0.000 0.000 0.336 151 C C -1.531 173.527 174.990 0.113 0.000 1.123 151 C CA -0.401 58.728 59.018 0.184 0.000 1.326 151 C CB 0.644 28.527 27.740 0.239 0.000 1.833 151 C HN 0.813 nan 8.230 nan 0.000 0.473 152 D N 4.523 124.976 120.400 0.088 0.000 2.525 152 D HA 0.544 5.184 4.640 -0.000 0.000 0.249 152 D C -2.249 174.083 176.300 0.055 0.000 1.072 152 D CA -1.622 52.416 54.000 0.064 0.000 1.067 152 D CB 0.768 41.606 40.800 0.064 0.000 1.282 152 D HN 0.212 nan 8.370 nan 0.000 0.587 153 P HA -0.039 nan 4.420 nan 0.000 0.218 153 P C 1.019 178.360 177.300 0.068 0.000 1.146 153 P CA 2.299 65.442 63.100 0.072 0.000 0.813 153 P CB -0.020 31.722 31.700 0.070 0.000 0.778 154 A N -0.940 121.908 122.820 0.045 0.000 2.119 154 A HA 0.314 4.634 4.320 -0.000 0.000 0.216 154 A C 1.735 179.345 177.584 0.043 0.000 1.152 154 A CA 1.091 53.148 52.037 0.033 0.000 0.708 154 A CB -1.315 17.693 19.000 0.014 0.000 0.805 154 A HN 0.256 nan 8.150 nan 0.000 0.460 155 G N -1.285 107.542 108.800 0.045 0.000 2.137 155 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.237 155 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.237 155 G C 0.254 175.177 174.900 0.038 0.000 1.002 155 G CA 0.339 45.461 45.100 0.037 0.000 0.702 155 G HN 0.592 nan 8.290 nan 0.000 0.515 156 T N 1.176 115.759 114.554 0.047 0.000 2.851 156 T HA 0.541 4.891 4.350 -0.000 0.000 0.298 156 T C 0.758 175.504 174.700 0.077 0.000 0.977 156 T CA 0.714 62.845 62.100 0.052 0.000 1.126 156 T CB 1.079 69.979 68.868 0.053 0.000 0.916 156 T HN 1.002 nan 8.240 nan 0.000 0.529 157 I N 0.970 121.585 120.570 0.075 0.000 2.608 157 I HA 0.731 4.901 4.170 -0.000 0.000 0.295 157 I C -0.773 175.417 176.117 0.122 0.000 1.049 157 I CA -1.019 60.353 61.300 0.121 0.000 1.063 157 I CB 2.240 40.288 38.000 0.079 0.000 1.248 157 I HN 0.402 nan 8.210 nan 0.000 0.424 158 N N 2.816 121.619 118.700 0.171 0.000 2.242 158 N HA 0.362 5.102 4.740 -0.000 0.000 0.292 158 N C -1.674 173.803 175.510 -0.054 0.000 1.125 158 N CA -0.825 52.198 53.050 -0.045 0.000 0.783 158 N CB 2.423 40.741 38.487 -0.281 0.000 1.558 158 N HN 0.738 nan 8.380 nan 0.000 0.472 159 E N 1.337 121.381 120.200 -0.260 0.000 2.204 159 E HA 0.376 4.726 4.350 -0.000 0.000 0.276 159 E C -1.422 174.845 176.600 -0.555 0.000 0.974 159 E CA -0.369 55.761 56.400 -0.450 0.000 0.815 159 E CB 0.872 30.273 29.700 -0.498 0.000 1.119 159 E HN 0.457 nan 8.360 nan 0.000 0.393 160 Y N 1.650 121.808 120.300 -0.238 0.000 2.581 160 Y HA 0.261 4.811 4.550 -0.000 0.000 0.345 160 Y C 0.754 176.543 175.900 -0.185 0.000 1.036 160 Y CA -0.822 57.178 58.100 -0.165 0.000 1.042 160 Y CB 1.845 40.225 38.460 -0.132 0.000 1.289 160 Y HN 0.455 nan 8.280 nan 0.000 0.471 161 K N 1.171 121.574 120.400 0.006 0.000 2.137 161 K HA 0.439 4.759 4.320 -0.000 0.000 0.202 161 K C -0.156 176.262 176.600 -0.303 0.000 1.052 161 K CA 0.914 57.136 56.287 -0.107 0.000 0.961 161 K CB 0.418 32.867 32.500 -0.085 0.000 0.741 161 K HN 0.558 nan 8.250 nan 0.000 0.452 162 A N 0.131 122.753 122.820 -0.329 0.000 2.574 162 A HA 0.613 4.933 4.320 -0.000 0.000 0.297 162 A C -0.891 176.514 177.584 -0.297 0.000 1.062 162 A CA -0.526 51.291 52.037 -0.368 0.000 0.686 162 A CB 2.055 20.659 19.000 -0.659 0.000 1.285 162 A HN -0.048 nan 8.150 nan 0.000 0.403 163 T N -0.873 113.492 114.554 -0.314 0.000 2.700 163 T HA 0.799 5.149 4.350 -0.000 0.000 0.307 163 T C -1.504 173.028 174.700 -0.280 0.000 1.580 163 T CA 0.444 62.268 62.100 -0.460 0.000 0.992 163 T CB 1.388 69.607 68.868 -1.083 0.000 1.577 163 T HN 2.451 nan 8.240 nan 0.000 0.496 164 A N 1.322 123.988 122.820 -0.257 0.000 2.587 164 A HA 0.921 5.241 4.320 -0.000 0.000 0.293 164 A C -1.267 176.238 177.584 -0.132 0.000 1.087 164 A CA -0.754 51.190 52.037 -0.156 0.000 0.692 164 A CB 1.120 20.055 19.000 -0.108 0.000 1.291 164 A HN 1.272 nan 8.150 nan 0.000 0.407 165 I N -2.042 118.471 120.570 -0.095 0.000 3.074 165 I HA 0.951 5.121 4.170 -0.000 0.000 0.310 165 I C 0.317 176.401 176.117 -0.054 0.000 1.153 165 I CA -0.351 60.908 61.300 -0.068 0.000 0.993 165 I CB 2.052 40.013 38.000 -0.064 0.000 1.237 165 I HN 2.106 nan 8.210 nan 0.000 0.443 166 G N 2.535 111.312 108.800 -0.037 0.000 2.582 166 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.222 166 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.222 166 G C 0.358 175.244 174.900 -0.023 0.000 1.311 166 G CA 0.099 45.181 45.100 -0.030 0.000 0.915 166 G HN 1.511 nan 8.290 nan 0.000 0.528 167 S N -1.050 114.637 115.700 -0.021 0.000 2.382 167 S HA 0.124 4.594 4.470 -0.000 0.000 0.228 167 S C 2.301 176.891 174.600 -0.015 0.000 1.027 167 S CA 2.036 60.227 58.200 -0.014 0.000 0.991 167 S CB -0.327 62.864 63.200 -0.013 0.000 0.823 167 S HN 2.189 nan 8.310 nan 0.000 0.469 168 G N 1.208 109.994 108.800 -0.024 0.000 3.088 168 G HA2 0.118 4.078 3.960 -0.000 0.000 0.212 168 G HA3 0.118 4.078 3.960 -0.000 0.000 0.212 168 G C 1.034 175.918 174.900 -0.026 0.000 1.173 168 G CA 0.155 45.240 45.100 -0.025 0.000 0.779 168 G HN 0.597 nan 8.290 nan 0.000 0.540 169 K N 0.787 121.170 120.400 -0.027 0.000 2.034 169 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 169 K C 1.689 178.278 176.600 -0.017 0.000 1.051 169 K CA 1.987 58.255 56.287 -0.032 0.000 0.931 169 K CB -0.104 32.376 32.500 -0.032 0.000 0.715 169 K HN 0.109 nan 8.250 nan 0.000 0.446 170 D N 0.054 120.452 120.400 -0.003 0.000 2.117 170 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 170 D C 1.831 178.146 176.300 0.024 0.000 0.987 170 D CA 1.477 55.483 54.000 0.011 0.000 0.829 170 D CB -0.283 40.526 40.800 0.015 0.000 0.961 170 D HN 0.433 nan 8.370 nan 0.000 0.460 171 A N 0.401 123.235 122.820 0.023 0.000 1.898 171 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 171 A C 2.506 180.130 177.584 0.067 0.000 1.181 171 A CA 1.125 53.188 52.037 0.043 0.000 0.620 171 A CB -0.683 18.331 19.000 0.024 0.000 0.819 171 A HN 0.140 nan 8.150 nan 0.000 0.442 172 V N -0.435 119.494 119.914 0.024 0.000 2.307 172 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 172 V C 2.570 178.712 176.094 0.079 0.000 1.045 172 V CA 1.929 64.243 62.300 0.024 0.000 1.024 172 V CB -0.728 31.071 31.823 -0.039 0.000 0.651 172 V HN 0.359 nan 8.190 nan 0.000 0.449 173 V N -0.168 119.766 119.914 0.034 0.000 2.295 173 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 173 V C 2.590 178.724 176.094 0.066 0.000 1.049 173 V CA 2.336 64.651 62.300 0.025 0.000 1.024 173 V CB -0.651 31.166 31.823 -0.011 0.000 0.648 173 V HN 0.553 nan 8.190 nan 0.000 0.447 174 S N -0.309 115.437 115.700 0.076 0.000 2.359 174 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 174 S C 1.779 176.442 174.600 0.105 0.000 1.035 174 S CA 2.072 60.319 58.200 0.077 0.000 1.018 174 S CB -0.516 62.726 63.200 0.071 0.000 0.876 174 S HN 0.586 nan 8.310 nan 0.000 0.448 175 F N 2.178 122.135 119.950 0.011 0.000 2.069 175 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 175 F C 1.898 177.721 175.800 0.038 0.000 1.113 175 F CA 1.424 59.436 58.000 0.021 0.000 1.214 175 F CB -0.431 38.578 39.000 0.015 0.000 0.978 175 F HN 0.092 nan 8.300 nan 0.000 0.474 176 L N -0.096 121.309 121.223 0.303 0.000 2.083 176 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 176 L C 2.404 179.343 176.870 0.116 0.000 1.083 176 L CA 1.626 56.599 54.840 0.223 0.000 0.752 176 L CB -0.782 41.367 42.059 0.150 0.000 0.899 176 L HN 0.151 nan 8.230 nan 0.000 0.433 177 E N 0.504 120.744 120.200 0.067 0.000 2.097 177 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 177 E C 2.246 178.856 176.600 0.015 0.000 1.000 177 E CA 1.587 58.015 56.400 0.045 0.000 0.804 177 E CB -0.031 29.689 29.700 0.033 0.000 0.740 177 E HN 0.274 nan 8.360 nan 0.000 0.454 178 R N -0.409 120.061 120.500 -0.050 0.000 2.080 178 R HA -0.020 4.320 4.340 -0.000 0.000 0.222 178 R C 1.394 177.611 176.300 -0.138 0.000 1.107 178 R CA 1.350 57.384 56.100 -0.110 0.000 0.980 178 R CB 0.139 30.334 30.300 -0.176 0.000 0.879 178 R HN 0.055 nan 8.270 nan 0.000 0.439 179 E N -0.495 119.583 120.200 -0.203 0.000 2.460 179 E HA -0.041 4.309 4.350 -0.000 0.000 0.200 179 E C -0.475 176.126 176.600 0.002 0.000 1.011 179 E CA -0.148 56.138 56.400 -0.190 0.000 0.912 179 E CB 0.089 29.498 29.700 -0.484 0.000 0.953 179 E HN 0.250 nan 8.360 nan 0.000 0.494 180 Y N 3.648 123.937 120.300 -0.018 0.000 2.411 180 Y HA 0.055 4.605 4.550 -0.000 0.000 0.333 180 Y C 0.169 176.083 175.900 0.023 0.000 1.186 180 Y CA -0.104 58.016 58.100 0.034 0.000 1.381 180 Y CB 0.428 38.920 38.460 0.053 0.000 1.273 180 Y HN -0.211 nan 8.280 nan 0.000 0.546 181 K N 4.511 124.444 120.400 -0.778 0.000 2.469 181 K HA 0.438 4.758 4.320 -0.000 0.000 0.254 181 K C -1.229 174.804 176.600 -0.944 0.000 0.939 181 K CA -0.984 54.911 56.287 -0.654 0.000 0.812 181 K CB 2.178 34.519 32.500 -0.265 0.000 1.301 181 K HN 0.600 nan 8.250 nan 0.000 0.433 182 E N 1.369 121.285 120.200 -0.474 0.000 2.408 182 E HA 0.023 4.373 4.350 -0.000 0.000 0.259 182 E C -0.298 176.240 176.600 -0.104 0.000 1.110 182 E CA -0.427 55.860 56.400 -0.188 0.000 0.929 182 E CB 0.182 29.886 29.700 0.007 0.000 0.971 182 E HN 0.633 nan 8.360 nan 0.000 0.438 183 N N 0.214 118.917 118.700 0.004 0.000 2.725 183 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 183 N C -0.561 174.982 175.510 0.054 0.000 1.103 183 N CA 0.694 53.770 53.050 0.043 0.000 0.707 183 N CB -1.616 36.884 38.487 0.021 0.000 1.043 183 N HN 0.418 nan 8.380 nan 0.000 0.553 184 L N 0.543 121.798 121.223 0.052 0.000 2.467 184 L HA 0.174 4.514 4.340 -0.000 0.000 0.270 184 L C -1.442 175.504 176.870 0.126 0.000 1.205 184 L CA -1.174 53.698 54.840 0.052 0.000 0.828 184 L CB -0.033 42.034 42.059 0.013 0.000 1.101 184 L HN -0.141 nan 8.230 nan 0.000 0.479 185 P HA -0.028 nan 4.420 nan 0.000 0.269 185 P C 0.357 177.605 177.300 -0.086 0.000 1.215 185 P CA -0.134 63.000 63.100 0.056 0.000 0.780 185 P CB 0.564 32.283 31.700 0.032 0.000 0.898 186 E N 2.666 122.722 120.200 -0.240 0.000 2.070 186 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 186 E C 1.729 178.129 176.600 -0.333 0.000 1.004 186 E CA 1.550 57.514 56.400 -0.727 0.000 0.805 186 E CB -0.124 29.229 29.700 -0.579 0.000 0.744 186 E HN 0.332 nan 8.360 nan 0.000 0.451 187 K N 0.396 120.755 120.400 -0.070 0.000 2.044 187 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 187 K C 2.031 178.700 176.600 0.115 0.000 1.049 187 K CA 2.009 58.372 56.287 0.127 0.000 0.927 187 K CB -0.074 32.506 32.500 0.134 0.000 0.713 187 K HN 0.181 nan 8.250 nan 0.000 0.443 188 E N -0.308 119.911 120.200 0.031 0.000 2.072 188 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 188 E C 1.936 178.540 176.600 0.007 0.000 0.985 188 E CA 0.991 57.412 56.400 0.035 0.000 0.801 188 E CB -0.087 29.624 29.700 0.018 0.000 0.750 188 E HN 0.450 nan 8.360 nan 0.000 0.452 189 A N 0.728 123.507 122.820 -0.068 0.000 1.877 189 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 189 A C 2.477 180.001 177.584 -0.101 0.000 1.186 189 A CA 1.297 53.298 52.037 -0.060 0.000 0.620 189 A CB -0.718 18.210 19.000 -0.119 0.000 0.822 189 A HN 0.128 nan 8.150 nan 0.000 0.443 190 V N -0.182 119.596 119.914 -0.228 0.000 2.343 190 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 190 V C 2.730 178.669 176.094 -0.259 0.000 1.051 190 V CA 2.484 64.549 62.300 -0.392 0.000 1.036 190 V CB -1.401 29.945 31.823 -0.795 0.000 0.654 190 V HN 0.609 nan 8.190 nan 0.000 0.451 191 T N 0.517 115.061 114.554 -0.015 0.000 2.684 191 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 191 T C 1.913 176.654 174.700 0.068 0.000 1.036 191 T CA 1.956 64.141 62.100 0.141 0.000 1.148 191 T CB -0.403 68.590 68.868 0.208 0.000 0.863 191 T HN 0.296 nan 8.240 nan 0.000 0.436 192 L N 1.412 122.678 121.223 0.072 0.000 2.012 192 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 192 L C 2.575 179.480 176.870 0.059 0.000 1.073 192 L CA 2.190 57.108 54.840 0.130 0.000 0.748 192 L CB -1.277 40.882 42.059 0.167 0.000 0.891 192 L HN 0.308 nan 8.230 nan 0.000 0.431 193 G N -0.157 108.638 108.800 -0.010 0.000 2.446 193 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 193 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 193 G C 1.537 176.353 174.900 -0.140 0.000 1.168 193 G CA 0.974 46.030 45.100 -0.073 0.000 0.771 193 G HN 0.374 nan 8.290 nan 0.000 0.551 194 I N 1.067 121.556 120.570 -0.134 0.000 2.163 194 I HA -0.136 4.034 4.170 -0.000 0.000 0.243 194 I C 2.528 178.551 176.117 -0.157 0.000 1.085 194 I CA 1.393 62.622 61.300 -0.119 0.000 1.347 194 I CB -0.991 36.983 38.000 -0.043 0.000 1.044 194 I HN 0.226 nan 8.210 nan 0.000 0.408 195 K N 0.835 121.137 120.400 -0.164 0.000 2.057 195 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 195 K C 2.220 178.370 176.600 -0.750 0.000 1.049 195 K CA 1.548 57.667 56.287 -0.281 0.000 0.931 195 K CB 0.004 32.458 32.500 -0.076 0.000 0.714 195 K HN 0.274 nan 8.250 nan 0.000 0.440 196 A N 1.190 123.483 122.820 -0.878 0.000 1.877 196 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 196 A C 2.042 179.326 177.584 -0.499 0.000 1.186 196 A CA 1.387 52.810 52.037 -1.024 0.000 0.620 196 A CB -0.694 18.074 19.000 -0.386 0.000 0.822 196 A HN 0.356 nan 8.150 nan 0.000 0.443 197 L N -0.036 121.006 121.223 -0.302 0.000 2.012 197 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 197 L C 2.285 179.051 176.870 -0.173 0.000 1.073 197 L CA 2.296 57.023 54.840 -0.189 0.000 0.748 197 L CB -0.519 41.455 42.059 -0.141 0.000 0.891 197 L HN 0.349 nan 8.230 nan 0.000 0.431 198 K N -0.673 119.615 120.400 -0.186 0.000 2.113 198 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 198 K C 2.194 178.720 176.600 -0.124 0.000 1.047 198 K CA 1.620 57.828 56.287 -0.132 0.000 0.928 198 K CB -0.373 32.061 32.500 -0.110 0.000 0.716 198 K HN 0.618 nan 8.250 nan 0.000 0.446 199 S N 0.723 116.305 115.700 -0.196 0.000 2.419 199 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 199 S C 1.932 176.500 174.600 -0.053 0.000 1.016 199 S CA 1.576 59.711 58.200 -0.109 0.000 0.974 199 S CB -0.266 62.857 63.200 -0.128 0.000 0.786 199 S HN 0.317 nan 8.310 nan 0.000 0.492 200 S N 0.836 116.491 115.700 -0.076 0.000 2.527 200 S HA 0.307 4.777 4.470 -0.000 0.000 0.222 200 S C 0.651 175.231 174.600 -0.032 0.000 0.985 200 S CA -0.496 57.679 58.200 -0.042 0.000 0.921 200 S CB -0.691 62.477 63.200 -0.053 0.000 0.772 200 S HN 0.522 nan 8.310 nan 0.000 0.529 201 L N 2.499 123.700 121.223 -0.037 0.000 2.453 201 L HA 0.348 4.688 4.340 -0.000 0.000 0.261 201 L C 1.020 177.881 176.870 -0.014 0.000 1.179 201 L CA -0.712 54.112 54.840 -0.026 0.000 0.813 201 L CB 0.456 42.497 42.059 -0.030 0.000 1.110 201 L HN 0.432 nan 8.230 nan 0.000 0.466 202 E N 0.631 120.825 120.200 -0.010 0.000 2.622 202 E HA 0.149 4.499 4.350 -0.000 0.000 0.255 202 E C -0.800 175.798 176.600 -0.002 0.000 1.313 202 E CA -0.890 55.507 56.400 -0.004 0.000 1.011 202 E CB 0.259 29.956 29.700 -0.004 0.000 1.173 202 E HN 0.467 nan 8.360 nan 0.000 0.601 203 E N 0.178 120.378 120.200 0.001 0.000 3.197 203 E HA 0.135 4.485 4.350 -0.000 0.000 0.251 203 E C 0.548 177.148 176.600 0.000 0.000 0.912 203 E CA 1.097 57.498 56.400 0.002 0.000 0.960 203 E CB -0.905 28.796 29.700 0.003 0.000 0.897 203 E HN 0.821 nan 8.360 nan 0.000 0.550 204 G N 2.811 111.611 108.800 0.001 0.000 2.296 204 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 204 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 204 G C -0.530 174.369 174.900 -0.002 0.000 0.887 204 G CA 0.299 45.399 45.100 0.000 0.000 1.318 204 G HN 0.554 nan 8.290 nan 0.000 0.403 205 E N 0.456 120.654 120.200 -0.004 0.000 2.311 205 E HA 0.306 4.656 4.350 -0.000 0.000 0.281 205 E C -0.308 176.286 176.600 -0.010 0.000 0.905 205 E CA -0.774 55.622 56.400 -0.007 0.000 0.778 205 E CB 1.503 31.197 29.700 -0.010 0.000 1.240 205 E HN 0.491 nan 8.360 nan 0.000 0.410 206 E N 1.279 121.474 120.200 -0.008 0.000 2.280 206 E HA 0.491 4.841 4.350 -0.000 0.000 0.264 206 E C -0.699 175.893 176.600 -0.013 0.000 1.064 206 E CA -0.751 55.642 56.400 -0.010 0.000 0.900 206 E CB 0.762 30.459 29.700 -0.005 0.000 1.123 206 E HN 0.364 nan 8.360 nan 0.000 0.418 207 L N 0.576 121.789 121.223 -0.017 0.000 3.088 207 L HA -0.207 4.133 4.340 -0.000 0.000 0.711 207 L C -0.765 176.100 176.870 -0.009 0.000 1.162 207 L CA 0.509 55.338 54.840 -0.018 0.000 1.304 207 L CB -1.117 40.928 42.059 -0.024 0.000 1.913 207 L HN 0.536 nan 8.230 nan 0.000 0.917 208 K N 1.136 121.531 120.400 -0.009 0.000 2.273 208 K HA 0.741 5.061 4.320 -0.000 0.000 0.240 208 K C 0.739 177.338 176.600 -0.000 0.000 1.056 208 K CA -0.189 56.097 56.287 -0.002 0.000 0.910 208 K CB 0.327 32.824 32.500 -0.004 0.000 1.196 208 K HN 0.537 nan 8.250 nan 0.000 0.509 209 A N 2.619 125.443 122.820 0.008 0.000 2.484 209 A HA 0.172 4.492 4.320 -0.000 0.000 0.268 209 A C -1.942 175.642 177.584 -0.001 0.000 1.114 209 A CA -0.950 51.096 52.037 0.015 0.000 0.780 209 A CB -0.732 18.285 19.000 0.028 0.000 1.061 209 A HN 0.394 nan 8.150 nan 0.000 0.505 210 P HA 0.300 nan 4.420 nan 0.000 0.279 210 P C -0.544 176.733 177.300 -0.038 0.000 1.276 210 P CA -0.517 62.561 63.100 -0.037 0.000 0.801 210 P CB 0.807 32.469 31.700 -0.063 0.000 1.127 211 E N 0.024 120.191 120.200 -0.054 0.000 2.249 211 E HA 0.471 4.821 4.350 -0.000 0.000 0.280 211 E C -0.424 176.107 176.600 -0.115 0.000 1.016 211 E CA -0.403 55.963 56.400 -0.056 0.000 0.830 211 E CB 0.642 30.312 29.700 -0.049 0.000 1.081 211 E HN 0.339 nan 8.360 nan 0.000 0.395 212 I N 1.861 122.340 120.570 -0.151 0.000 2.533 212 I HA 0.571 4.741 4.170 -0.000 0.000 0.290 212 I C -0.706 175.260 176.117 -0.253 0.000 1.056 212 I CA -0.688 60.402 61.300 -0.350 0.000 1.057 212 I CB 2.032 39.568 38.000 -0.773 0.000 1.240 212 I HN 0.485 nan 8.210 nan 0.000 0.423 213 A N 4.018 126.747 122.820 -0.151 0.000 2.449 213 A HA 0.923 5.243 4.320 -0.000 0.000 0.302 213 A C -0.708 177.008 177.584 0.219 0.000 1.048 213 A CA -0.480 51.631 52.037 0.122 0.000 0.708 213 A CB 1.913 21.001 19.000 0.147 0.000 1.274 213 A HN 0.720 nan 8.150 nan 0.000 0.410 214 S N 0.936 116.846 115.700 0.350 0.000 2.588 214 S HA 0.852 5.322 4.470 -0.000 0.000 0.275 214 S C -0.925 173.682 174.600 0.011 0.000 1.130 214 S CA -0.564 57.795 58.200 0.264 0.000 0.855 214 S CB 1.432 64.825 63.200 0.322 0.000 1.116 214 S HN 1.553 nan 8.310 nan 0.000 0.472 215 I N 1.572 122.035 120.570 -0.178 0.000 2.722 215 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 215 I C -1.125 174.914 176.117 -0.131 0.000 1.161 215 I CA -0.329 60.775 61.300 -0.327 0.000 1.032 215 I CB 2.330 39.788 38.000 -0.905 0.000 1.244 215 I HN 1.094 nan 8.210 nan 0.000 0.421 216 T N 3.157 117.681 114.554 -0.050 0.000 2.908 216 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 216 T C -0.347 174.333 174.700 -0.033 0.000 1.034 216 T CA -0.746 61.328 62.100 -0.045 0.000 1.010 216 T CB 1.691 70.601 68.868 0.070 0.000 1.068 216 T HN 0.302 nan 8.240 nan 0.000 0.481 217 V N 2.302 122.186 119.914 -0.050 0.000 2.644 217 V HA 0.358 4.478 4.120 -0.000 0.000 0.305 217 V C 1.841 177.940 176.094 0.008 0.000 1.053 217 V CA 1.647 63.930 62.300 -0.027 0.000 1.186 217 V CB -0.216 31.582 31.823 -0.042 0.000 0.895 217 V HN 1.533 nan 8.190 nan 0.000 0.490 218 G N 3.652 112.467 108.800 0.025 0.000 2.199 218 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 218 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 218 G C 0.175 175.132 174.900 0.096 0.000 0.982 218 G CA 0.173 45.301 45.100 0.046 0.000 0.632 218 G HN 0.632 nan 8.290 nan 0.000 0.529 219 N N -0.026 118.740 118.700 0.110 0.000 2.531 219 N HA 0.559 5.299 4.740 -0.000 0.000 0.290 219 N C -0.018 175.585 175.510 0.155 0.000 1.257 219 N CA -0.501 52.618 53.050 0.115 0.000 0.863 219 N CB 1.116 39.640 38.487 0.061 0.000 1.320 219 N HN 0.296 nan 8.380 nan 0.000 0.538 220 K N 0.033 120.456 120.400 0.038 0.000 2.109 220 K HA 0.292 4.612 4.320 -0.000 0.000 0.243 220 K C -0.427 176.149 176.600 -0.038 0.000 1.006 220 K CA -0.502 55.709 56.287 -0.127 0.000 0.917 220 K CB 0.632 33.000 32.500 -0.221 0.000 1.081 220 K HN 0.377 nan 8.250 nan 0.000 0.468 221 Y N 1.642 121.899 120.300 -0.072 0.000 2.702 221 Y HA -0.111 4.439 4.550 -0.000 0.000 0.336 221 Y C 0.729 176.645 175.900 0.028 0.000 1.235 221 Y CA 0.557 58.662 58.100 0.010 0.000 1.492 221 Y CB 0.502 38.961 38.460 -0.001 0.000 1.308 221 Y HN 0.442 nan 8.280 nan 0.000 0.589 222 R N 3.900 124.571 120.500 0.285 0.000 2.599 222 R HA 0.579 4.919 4.340 -0.000 0.000 0.295 222 R C -1.917 174.570 176.300 0.311 0.000 0.963 222 R CA -0.876 55.362 56.100 0.231 0.000 0.883 222 R CB 1.245 31.631 30.300 0.142 0.000 1.171 222 R HN 0.400 nan 8.270 nan 0.000 0.450 223 I N 3.841 124.543 120.570 0.221 0.000 2.304 223 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 223 I C -0.245 176.029 176.117 0.261 0.000 1.018 223 I CA -1.157 60.273 61.300 0.217 0.000 1.260 223 I CB 0.194 38.258 38.000 0.106 0.000 1.390 223 I HN 0.584 nan 8.210 nan 0.000 0.475 224 Y N 4.765 125.091 120.300 0.043 0.000 2.620 224 Y HA 0.003 4.553 4.550 0.000 0.000 0.330 224 Y C 0.977 176.897 175.900 0.034 0.000 1.186 224 Y CA -0.471 57.654 58.100 0.041 0.000 1.467 224 Y CB -0.085 38.394 38.460 0.032 0.000 1.262 224 Y HN 0.565 nan 8.280 nan 0.000 0.550 225 D N 1.026 121.502 120.400 0.126 0.000 2.358 225 D HA 0.077 4.717 4.640 -0.000 0.000 0.244 225 D C 0.727 177.087 176.300 0.100 0.000 1.163 225 D CA -0.578 53.474 54.000 0.086 0.000 0.945 225 D CB 0.590 41.414 40.800 0.041 0.000 1.152 225 D HN 0.482 nan 8.370 nan 0.000 0.451 226 Q N 0.564 120.406 119.800 0.070 0.000 2.173 226 Q HA -0.314 4.026 4.340 -0.000 0.000 0.208 226 Q C 1.567 177.610 176.000 0.072 0.000 0.989 226 Q CA 2.388 58.231 55.803 0.066 0.000 0.872 226 Q CB -0.904 27.859 28.738 0.041 0.000 0.909 226 Q HN 0.805 nan 8.270 nan 0.000 0.420 227 E N 0.885 121.119 120.200 0.057 0.000 2.158 227 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 227 E C 1.844 178.481 176.600 0.063 0.000 0.982 227 E CA 1.186 57.614 56.400 0.046 0.000 0.823 227 E CB -0.244 29.468 29.700 0.021 0.000 0.766 227 E HN 0.546 nan 8.360 nan 0.000 0.468 228 E N 0.387 120.639 120.200 0.087 0.000 2.216 228 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 228 E C 1.810 178.607 176.600 0.328 0.000 0.988 228 E CA 0.838 57.313 56.400 0.126 0.000 0.834 228 E CB 0.257 29.962 29.700 0.008 0.000 0.772 228 E HN 0.244 nan 8.360 nan 0.000 0.479 229 V N 1.021 121.124 119.914 0.315 0.000 2.358 229 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 229 V C 2.160 178.421 176.094 0.279 0.000 1.047 229 V CA 1.542 64.045 62.300 0.337 0.000 1.035 229 V CB -0.327 31.606 31.823 0.185 0.000 0.658 229 V HN 0.102 nan 8.190 nan 0.000 0.452 230 K N 0.601 121.096 120.400 0.159 0.000 2.113 230 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 230 K C 2.043 178.680 176.600 0.060 0.000 1.047 230 K CA 1.447 57.789 56.287 0.092 0.000 0.928 230 K CB -0.361 32.168 32.500 0.049 0.000 0.716 230 K HN 0.390 nan 8.250 nan 0.000 0.446 231 K N -0.947 119.463 120.400 0.018 0.000 2.218 231 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 231 K C 1.340 177.769 176.600 -0.285 0.000 1.046 231 K CA 1.376 57.559 56.287 -0.172 0.000 0.933 231 K CB -0.152 32.157 32.500 -0.320 0.000 0.728 231 K HN 0.141 nan 8.250 nan 0.000 0.454 232 F N 0.238 120.205 119.950 0.029 0.000 2.776 232 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 232 F C 0.797 176.598 175.800 0.002 0.000 1.116 232 F CA -0.120 57.890 58.000 0.016 0.000 1.375 232 F CB 0.191 39.203 39.000 0.019 0.000 1.109 232 F HN -0.168 nan 8.300 nan 0.000 0.585 233 L N 0.000 121.302 121.223 0.132 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.883 54.840 0.072 0.000 0.813 233 L CB 0.000 42.096 42.059 0.063 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502