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 3oes_1_A DATA FIRST_RESID 5 DATA SEQUENCE RYRKVVILGY RCVGKTSLAH QFVEGEFSEG YDPTVENTYS KIVTXXXXEF DATA SEQUENCE HLHLVDTAGQ DEYSILPYSF IIGVHGYVLV YSVTSLHSFQ VIESLYQKLH DATA SEQUENCE EXXXXXRVPV VLVGNKADLS PEREVQAVEG KKLAESWGAT FMESSARENQ DATA SEQUENCE LTQGIFTKVI QEIARV 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.388 176.300 0.146 0.000 0.893 5 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 5 R CB 0.000 30.124 30.300 -0.294 0.000 0.687 6 Y N 4.031 124.354 120.300 0.039 0.000 2.436 6 Y HA 0.613 5.157 4.550 -0.011 0.000 0.336 6 Y C 0.077 175.990 175.900 0.023 0.000 1.049 6 Y CA 0.061 58.202 58.100 0.069 0.000 1.294 6 Y CB 0.665 39.114 38.460 -0.018 0.000 1.179 6 Y HN 0.438 nan 8.280 nan 0.000 0.520 7 R N 5.525 125.628 120.500 -0.662 0.000 2.621 7 R HA 0.283 4.617 4.340 -0.011 0.000 0.284 7 R C -1.456 174.576 176.300 -0.447 0.000 0.998 7 R CA -1.165 54.575 56.100 -0.600 0.000 0.895 7 R CB 1.931 32.050 30.300 -0.302 0.000 1.195 7 R HN 0.690 nan 8.270 nan 0.000 0.450 8 K N 1.896 122.271 120.400 -0.040 0.000 2.240 8 K HA 0.448 4.762 4.320 -0.011 0.000 0.271 8 K C -0.970 175.643 176.600 0.022 0.000 1.018 8 K CA -0.470 55.851 56.287 0.057 0.000 0.874 8 K CB 1.219 33.821 32.500 0.169 0.000 1.098 8 K HN 0.271 nan 8.250 nan 0.000 0.458 9 V N 4.859 124.766 119.914 -0.011 0.000 2.540 9 V HA 0.354 4.468 4.120 -0.011 0.000 0.302 9 V C -0.686 175.360 176.094 -0.080 0.000 1.035 9 V CA -0.971 61.284 62.300 -0.075 0.000 0.873 9 V CB 1.867 33.680 31.823 -0.017 0.000 0.992 9 V HN 0.524 nan 8.190 nan 0.000 0.428 10 V N 6.247 126.058 119.914 -0.172 0.000 2.398 10 V HA 0.474 4.588 4.120 -0.011 0.000 0.286 10 V C -0.091 176.003 176.094 -0.000 0.000 1.026 10 V CA -0.386 61.846 62.300 -0.114 0.000 0.868 10 V CB 1.631 33.366 31.823 -0.147 0.000 0.982 10 V HN 0.666 nan 8.190 nan 0.000 0.443 11 I N 6.378 126.946 120.570 -0.002 0.000 2.315 11 I HA 0.416 4.579 4.170 -0.011 0.000 0.291 11 I C -0.312 175.810 176.117 0.009 0.000 1.006 11 I CA 0.024 61.356 61.300 0.053 0.000 1.265 11 I CB 0.896 38.947 38.000 0.086 0.000 1.387 11 I HN 0.341 nan 8.210 nan 0.000 0.475 12 L N 5.664 126.924 121.223 0.061 0.000 2.354 12 L HA 0.943 5.277 4.340 -0.011 0.000 0.269 12 L C 0.181 177.121 176.870 0.117 0.000 1.005 12 L CA -0.453 54.421 54.840 0.058 0.000 0.819 12 L CB 2.170 44.271 42.059 0.069 0.000 1.311 12 L HN 0.793 nan 8.230 nan 0.000 0.423 13 G N 0.045 108.926 108.800 0.136 0.000 2.328 13 G HA2 0.177 4.131 3.960 -0.011 0.000 0.295 13 G HA3 0.177 4.131 3.960 -0.011 0.000 0.295 13 G C -2.143 172.889 174.900 0.220 0.000 1.413 13 G CA -0.645 44.567 45.100 0.186 0.000 0.817 13 G HN 0.271 nan 8.290 nan 0.000 0.546 14 Y N 1.489 121.843 120.300 0.089 0.000 2.546 14 Y HA 0.371 4.914 4.550 -0.011 0.000 0.351 14 Y C 1.702 177.659 175.900 0.095 0.000 1.266 14 Y CA 0.047 58.188 58.100 0.069 0.000 1.487 14 Y CB 0.526 39.005 38.460 0.032 0.000 1.365 14 Y HN 0.677 nan 8.280 nan 0.000 0.642 15 R N 1.285 121.485 120.500 -0.499 0.000 2.594 15 R HA 0.336 4.670 4.340 -0.011 0.000 0.272 15 R C 0.115 176.264 176.300 -0.253 0.000 1.074 15 R CA 0.077 55.996 56.100 -0.303 0.000 1.105 15 R CB -0.216 29.932 30.300 -0.253 0.000 1.008 15 R HN 0.887 nan 8.270 nan 0.000 0.472 16 C N 0.246 119.497 119.300 -0.083 0.000 4.497 16 C HA -0.158 4.296 4.460 -0.011 0.000 0.268 16 C C 1.816 176.803 174.990 -0.005 0.000 1.343 16 C CA 0.422 59.375 59.018 -0.107 0.000 1.742 16 C CB -2.917 24.684 27.740 -0.231 0.000 1.450 16 C HN 0.893 nan 8.230 nan 0.000 0.733 17 V N -1.310 118.641 119.914 0.061 0.000 3.217 17 V HA 0.497 4.611 4.120 -0.011 0.000 0.264 17 V C 1.625 177.761 176.094 0.070 0.000 1.135 17 V CA 2.179 64.537 62.300 0.097 0.000 1.142 17 V CB -0.170 31.746 31.823 0.156 0.000 0.754 17 V HN 2.113 nan 8.190 nan 0.000 0.484 18 G N 0.224 109.073 108.800 0.082 0.000 2.151 18 G HA2 -0.203 3.750 3.960 -0.011 0.000 0.156 18 G HA3 -0.203 3.750 3.960 -0.011 0.000 0.156 18 G C 0.489 175.450 174.900 0.101 0.000 1.017 18 G CA 0.287 45.447 45.100 0.100 0.000 0.686 18 G HN 0.491 nan 8.290 nan 0.000 0.503 19 K N -0.260 120.200 120.400 0.100 0.000 1.991 19 K HA -0.080 4.234 4.320 -0.011 0.000 0.212 19 K C 2.593 179.247 176.600 0.091 0.000 1.049 19 K CA 2.038 58.384 56.287 0.099 0.000 0.932 19 K CB -0.418 32.141 32.500 0.097 0.000 0.717 19 K HN 0.284 nan 8.250 nan 0.000 0.441 20 T N 1.088 115.700 114.554 0.096 0.000 2.720 20 T HA -0.132 4.212 4.350 -0.011 0.000 0.268 20 T C 2.130 176.868 174.700 0.063 0.000 1.037 20 T CA 1.736 63.885 62.100 0.082 0.000 1.144 20 T CB -0.248 68.693 68.868 0.122 0.000 0.864 20 T HN 0.171 nan 8.240 nan 0.000 0.444 21 S N 1.352 117.115 115.700 0.106 0.000 2.382 21 S HA 0.033 4.497 4.470 -0.011 0.000 0.228 21 S C 2.035 176.745 174.600 0.183 0.000 1.027 21 S CA 0.768 59.065 58.200 0.161 0.000 0.991 21 S CB -0.490 62.861 63.200 0.252 0.000 0.823 21 S HN 0.344 nan 8.310 nan 0.000 0.469 22 L N 1.299 122.615 121.223 0.156 0.000 1.970 22 L HA -0.194 4.140 4.340 -0.011 0.000 0.212 22 L C 2.900 179.874 176.870 0.174 0.000 1.071 22 L CA 1.444 56.408 54.840 0.207 0.000 0.751 22 L CB -0.830 41.363 42.059 0.223 0.000 0.889 22 L HN 0.344 nan 8.230 nan 0.000 0.432 23 A N -0.888 121.917 122.820 -0.025 0.000 1.908 23 A HA -0.318 3.996 4.320 -0.011 0.000 0.218 23 A C 2.076 179.316 177.584 -0.572 0.000 1.181 23 A CA 2.162 53.924 52.037 -0.458 0.000 0.627 23 A CB -0.954 17.621 19.000 -0.709 0.000 0.818 23 A HN 0.521 nan 8.150 nan 0.000 0.445 24 H N -1.388 117.395 119.070 -0.478 0.000 2.389 24 H HA -0.106 4.443 4.556 -0.011 0.000 0.299 24 H C 2.274 177.572 175.328 -0.050 0.000 1.081 24 H CA 1.916 57.827 56.048 -0.228 0.000 1.345 24 H CB 0.032 29.770 29.762 -0.041 0.000 1.393 24 H HN 0.527 nan 8.280 nan 0.000 0.520 25 Q N -0.147 119.744 119.800 0.151 0.000 2.020 25 Q HA -0.171 4.163 4.340 -0.011 0.000 0.202 25 Q C 2.045 178.106 176.000 0.102 0.000 0.982 25 Q CA 1.959 57.859 55.803 0.161 0.000 0.838 25 Q CB -0.852 28.006 28.738 0.201 0.000 0.899 25 Q HN 0.502 nan 8.270 nan 0.000 0.423 26 F N -0.447 119.457 119.950 -0.076 0.000 2.091 26 F HA -0.175 4.346 4.527 -0.010 0.000 0.299 26 F C 1.846 177.533 175.800 -0.189 0.000 1.103 26 F CA 1.609 59.526 58.000 -0.140 0.000 1.228 26 F CB -0.489 38.282 39.000 -0.381 0.000 0.984 26 F HN 0.030 nan 8.300 nan 0.000 0.477 27 V N -0.425 119.224 119.914 -0.442 0.000 2.500 27 V HA -0.064 4.050 4.120 -0.011 0.000 0.243 27 V C 1.891 177.784 176.094 -0.335 0.000 1.039 27 V CA 1.628 63.628 62.300 -0.500 0.000 1.053 27 V CB -0.255 31.399 31.823 -0.282 0.000 0.695 27 V HN 0.176 nan 8.190 nan 0.000 0.463 28 E N -0.105 119.916 120.200 -0.300 0.000 2.476 28 E HA 0.202 4.546 4.350 -0.011 0.000 0.199 28 E C 1.634 178.183 176.600 -0.085 0.000 1.021 28 E CA 0.746 57.015 56.400 -0.218 0.000 0.907 28 E CB 0.514 30.002 29.700 -0.352 0.000 0.974 28 E HN 0.560 nan 8.360 nan 0.000 0.489 29 G N 1.167 109.936 108.800 -0.051 0.000 2.221 29 G HA2 -0.303 3.651 3.960 -0.011 0.000 0.265 29 G HA3 -0.303 3.651 3.960 -0.011 0.000 0.265 29 G C 0.195 175.145 174.900 0.083 0.000 1.041 29 G CA 0.875 45.985 45.100 0.018 0.000 0.807 29 G HN 0.554 nan 8.290 nan 0.000 0.502 30 E N -1.230 119.064 120.200 0.156 0.000 2.367 30 E HA 0.807 5.151 4.350 -0.011 0.000 0.273 30 E C -0.963 175.812 176.600 0.292 0.000 0.903 30 E CA -0.618 55.907 56.400 0.207 0.000 0.764 30 E CB 1.969 31.790 29.700 0.201 0.000 1.252 30 E HN 1.389 nan 8.360 nan 0.000 0.446 31 F N 1.544 121.541 119.950 0.078 0.000 2.529 31 F HA 0.651 5.172 4.527 -0.011 0.000 0.320 31 F C 0.021 175.832 175.800 0.018 0.000 1.118 31 F CA -0.715 57.315 58.000 0.050 0.000 0.915 31 F CB 2.413 41.437 39.000 0.040 0.000 1.161 31 F HN 0.436 nan 8.300 nan 0.000 0.445 32 S N 3.783 119.000 115.700 -0.806 0.000 2.451 32 S HA 0.320 4.784 4.470 -0.011 0.000 0.301 32 S C 0.362 174.410 174.600 -0.920 0.000 1.116 32 S CA -0.512 57.306 58.200 -0.636 0.000 1.093 32 S CB 1.214 64.179 63.200 -0.392 0.000 1.017 32 S HN 0.781 nan 8.310 nan 0.000 0.482 33 E N 2.866 122.790 120.200 -0.460 0.000 2.511 33 E HA 0.178 4.522 4.350 -0.011 0.000 0.196 33 E C 1.205 177.731 176.600 -0.123 0.000 1.066 33 E CA 0.323 56.588 56.400 -0.225 0.000 0.871 33 E CB -0.116 29.571 29.700 -0.022 0.000 0.863 33 E HN 0.681 nan 8.360 nan 0.000 0.520 34 G N 0.178 108.895 108.800 -0.140 0.000 2.611 34 G HA2 0.201 4.155 3.960 -0.011 0.000 0.273 34 G HA3 0.201 4.155 3.960 -0.011 0.000 0.273 34 G C -1.174 173.750 174.900 0.040 0.000 1.305 34 G CA -0.256 44.816 45.100 -0.046 0.000 1.010 34 G HN 0.153 nan 8.290 nan 0.000 0.509 35 Y N -0.187 120.066 120.300 -0.079 0.000 2.401 35 Y HA 0.509 5.052 4.550 -0.011 0.000 0.330 35 Y C -1.928 173.947 175.900 -0.042 0.000 1.071 35 Y CA -1.743 56.323 58.100 -0.056 0.000 1.049 35 Y CB 2.489 40.930 38.460 -0.031 0.000 1.239 35 Y HN 0.512 nan 8.280 nan 0.000 0.437 36 D N 8.087 128.140 120.400 -0.579 0.000 2.602 36 D HA 0.393 5.027 4.640 -0.011 0.000 0.245 36 D C -2.924 172.996 176.300 -0.634 0.000 1.325 36 D CA -1.645 52.005 54.000 -0.583 0.000 0.952 36 D CB 2.129 42.780 40.800 -0.248 0.000 1.317 36 D HN 0.270 nan 8.370 nan 0.000 0.577 37 P HA 0.122 nan 4.420 nan 0.000 0.267 37 P C -0.275 176.953 177.300 -0.120 0.000 1.209 37 P CA -0.168 62.737 63.100 -0.324 0.000 0.763 37 P CB 0.586 32.173 31.700 -0.188 0.000 0.816 38 T N 2.431 116.976 114.554 -0.015 0.000 2.869 38 T HA 0.169 4.512 4.350 -0.011 0.000 0.295 38 T C 1.586 176.313 174.700 0.045 0.000 0.987 38 T CA -0.469 61.648 62.100 0.028 0.000 1.109 38 T CB 1.104 70.018 68.868 0.078 0.000 0.932 38 T HN 0.070 nan 8.240 nan 0.000 0.518 39 V N 1.879 121.819 119.914 0.044 0.000 2.484 39 V HA 0.279 4.393 4.120 -0.011 0.000 0.236 39 V C 0.687 176.838 176.094 0.095 0.000 1.062 39 V CA 0.716 63.053 62.300 0.062 0.000 1.081 39 V CB -0.033 31.815 31.823 0.040 0.000 0.751 39 V HN 0.906 nan 8.190 nan 0.000 0.484 40 E N 0.074 120.324 120.200 0.084 0.000 2.481 40 E HA 0.270 4.614 4.350 -0.011 0.000 0.301 40 E C -1.764 174.879 176.600 0.073 0.000 0.948 40 E CA -0.457 56.004 56.400 0.103 0.000 0.804 40 E CB 1.179 30.959 29.700 0.133 0.000 1.265 40 E HN 0.343 nan 8.360 nan 0.000 0.406 41 N N 1.641 120.390 118.700 0.082 0.000 2.370 41 N HA 0.462 5.196 4.740 -0.011 0.000 0.303 41 N C -1.025 174.497 175.510 0.021 0.000 1.103 41 N CA -0.445 52.621 53.050 0.027 0.000 0.848 41 N CB 2.034 40.579 38.487 0.097 0.000 1.235 41 N HN 0.499 nan 8.380 nan 0.000 0.496 42 T N -1.549 112.946 114.554 -0.098 0.000 2.841 42 T HA 0.588 4.931 4.350 -0.011 0.000 0.283 42 T C -1.127 173.416 174.700 -0.262 0.000 1.000 42 T CA -0.574 61.443 62.100 -0.140 0.000 0.977 42 T CB 0.546 69.354 68.868 -0.100 0.000 0.979 42 T HN 0.301 nan 8.240 nan 0.000 0.446 43 Y N 1.101 121.272 120.300 -0.216 0.000 2.331 43 Y HA 0.575 5.118 4.550 -0.011 0.000 0.334 43 Y C 0.466 176.252 175.900 -0.190 0.000 0.960 43 Y CA -0.753 57.245 58.100 -0.171 0.000 1.130 43 Y CB 2.334 40.693 38.460 -0.170 0.000 1.164 43 Y HN 0.704 nan 8.280 nan 0.000 0.458 44 S N 4.237 119.933 115.700 -0.006 0.000 2.451 44 S HA 0.575 5.039 4.470 -0.011 0.000 0.301 44 S C -0.784 173.735 174.600 -0.135 0.000 1.116 44 S CA -0.850 57.328 58.200 -0.037 0.000 1.093 44 S CB 1.016 64.254 63.200 0.063 0.000 1.017 44 S HN 0.568 nan 8.310 nan 0.000 0.482 45 K N 2.681 122.961 120.400 -0.201 0.000 2.527 45 K HA 0.515 4.829 4.320 -0.011 0.000 0.260 45 K C -1.618 174.867 176.600 -0.191 0.000 0.937 45 K CA -0.602 55.553 56.287 -0.220 0.000 0.826 45 K CB 1.265 33.581 32.500 -0.305 0.000 1.359 45 K HN 0.517 nan 8.250 nan 0.000 0.434 46 I N 3.860 124.345 120.570 -0.142 0.000 2.301 46 I HA 0.301 4.465 4.170 -0.011 0.000 0.292 46 I C 0.052 176.181 176.117 0.021 0.000 1.046 46 I CA -0.408 60.866 61.300 -0.045 0.000 1.282 46 I CB 1.284 39.272 38.000 -0.021 0.000 1.409 46 I HN 0.473 nan 8.210 nan 0.000 0.484 47 V N 5.546 125.530 119.914 0.116 0.000 2.370 47 V HA 0.811 4.924 4.120 -0.011 0.000 0.283 47 V C 0.564 176.783 176.094 0.210 0.000 1.023 47 V CA -0.292 62.109 62.300 0.167 0.000 0.857 47 V CB 1.031 32.986 31.823 0.220 0.000 0.985 47 V HN 0.813 nan 8.190 nan 0.000 0.443 54 F N 2.303 122.279 119.950 0.044 0.000 2.458 54 F HA 0.518 5.039 4.527 -0.010 0.000 0.336 54 F C 0.524 176.374 175.800 0.082 0.000 1.114 54 F CA -0.968 57.062 58.000 0.050 0.000 0.987 54 F CB 1.990 41.002 39.000 0.020 0.000 1.130 54 F HN 0.677 nan 8.300 nan 0.000 0.458 55 H N 3.935 123.118 119.070 0.188 0.000 2.690 55 H HA 0.472 5.022 4.556 -0.011 0.000 0.289 55 H C -1.164 174.229 175.328 0.108 0.000 1.089 55 H CA -0.782 55.360 56.048 0.156 0.000 1.299 55 H CB 0.735 30.611 29.762 0.191 0.000 1.405 55 H HN 0.575 nan 8.280 nan 0.000 0.463 56 L N 5.831 127.071 121.223 0.028 0.000 2.265 56 L HA 0.224 4.557 4.340 -0.011 0.000 0.288 56 L C -1.002 175.915 176.870 0.078 0.000 1.058 56 L CA -0.453 54.414 54.840 0.045 0.000 0.809 56 L CB 0.450 42.544 42.059 0.058 0.000 1.179 56 L HN 0.749 nan 8.230 nan 0.000 0.429 57 H N 4.944 124.019 119.070 0.008 0.000 2.623 57 H HA 0.456 5.005 4.556 -0.011 0.000 0.299 57 H C -1.162 174.200 175.328 0.056 0.000 1.052 57 H CA -0.307 55.796 56.048 0.092 0.000 1.231 57 H CB 0.647 30.527 29.762 0.196 0.000 1.389 57 H HN 0.643 nan 8.280 nan 0.000 0.469 58 L N 6.248 127.342 121.223 -0.213 0.000 2.260 58 L HA 0.260 4.594 4.340 -0.011 0.000 0.289 58 L C -0.474 176.299 176.870 -0.162 0.000 1.057 58 L CA -0.870 53.896 54.840 -0.123 0.000 0.811 58 L CB 1.129 43.134 42.059 -0.090 0.000 1.184 58 L HN 0.443 nan 8.230 nan 0.000 0.429 59 V N 2.484 122.350 119.914 -0.080 0.000 2.353 59 V HA 0.088 4.201 4.120 -0.011 0.000 0.264 59 V C -0.048 176.040 176.094 -0.011 0.000 1.049 59 V CA -0.477 61.805 62.300 -0.030 0.000 0.896 59 V CB 1.127 32.966 31.823 0.027 0.000 1.025 59 V HN 0.602 nan 8.190 nan 0.000 0.475 60 D N 4.553 124.989 120.400 0.059 0.000 2.380 60 D HA 0.309 4.943 4.640 -0.011 0.000 0.230 60 D C 0.521 176.860 176.300 0.066 0.000 1.154 60 D CA -0.128 53.922 54.000 0.082 0.000 0.859 60 D CB 1.142 42.056 40.800 0.189 0.000 1.045 60 D HN 0.659 nan 8.370 nan 0.000 0.495 61 T N 0.699 115.257 114.554 0.006 0.000 2.918 61 T HA 0.679 5.023 4.350 -0.011 0.000 0.283 61 T C 0.507 175.270 174.700 0.105 0.000 1.001 61 T CA -0.949 61.168 62.100 0.027 0.000 1.041 61 T CB 1.373 70.128 68.868 -0.188 0.000 1.028 61 T HN 0.430 nan 8.240 nan 0.000 0.511 62 A N 1.336 124.256 122.820 0.166 0.000 2.511 62 A HA 0.535 4.849 4.320 -0.011 0.000 0.242 62 A C 1.150 178.821 177.584 0.146 0.000 1.069 62 A CA -0.117 52.009 52.037 0.147 0.000 0.763 62 A CB -0.861 18.231 19.000 0.154 0.000 1.001 62 A HN 1.337 nan 8.150 nan 0.000 0.498 63 G N 1.509 110.374 108.800 0.108 0.000 2.474 63 G HA2 0.402 4.355 3.960 -0.011 0.000 0.233 63 G HA3 0.402 4.355 3.960 -0.011 0.000 0.233 63 G C -0.075 174.892 174.900 0.111 0.000 1.278 63 G CA -0.088 45.061 45.100 0.083 0.000 0.861 63 G HN 0.835 nan 8.290 nan 0.000 0.567 64 Q N 0.250 120.141 119.800 0.152 0.000 2.456 64 Q HA 0.416 4.750 4.340 -0.011 0.000 0.283 64 Q C -1.071 175.086 176.000 0.263 0.000 1.084 64 Q CA -0.940 54.977 55.803 0.190 0.000 0.801 64 Q CB 2.591 31.449 28.738 0.200 0.000 1.434 64 Q HN 0.763 nan 8.270 nan 0.000 0.419 65 D N -0.939 119.596 120.400 0.225 0.000 2.689 65 D HA 0.060 4.693 4.640 -0.011 0.000 0.255 65 D C 0.684 177.002 176.300 0.031 0.000 1.113 65 D CA -0.547 53.575 54.000 0.203 0.000 1.115 65 D CB 0.378 41.354 40.800 0.294 0.000 1.334 65 D HN 0.520 nan 8.370 nan 0.000 0.621 66 E N -0.324 119.791 120.200 -0.143 0.000 2.265 66 E HA -0.211 4.133 4.350 -0.011 0.000 0.196 66 E C 1.132 177.542 176.600 -0.316 0.000 0.996 66 E CA 1.262 57.482 56.400 -0.301 0.000 0.832 66 E CB -0.663 28.759 29.700 -0.464 0.000 0.756 66 E HN 0.689 nan 8.360 nan 0.000 0.491 67 Y N 1.967 122.300 120.300 0.055 0.000 2.478 67 Y HA 0.081 4.623 4.550 -0.014 0.000 0.261 67 Y C 1.546 177.469 175.900 0.037 0.000 1.127 67 Y CA 0.056 58.181 58.100 0.042 0.000 1.288 67 Y CB 0.399 38.888 38.460 0.048 0.000 1.084 67 Y HN -0.016 nan 8.280 nan 0.000 0.530 68 S N 0.789 116.588 115.700 0.164 0.000 2.579 68 S HA 0.263 4.727 4.470 -0.011 0.000 0.275 68 S C -0.550 174.093 174.600 0.071 0.000 1.345 68 S CA -0.470 57.802 58.200 0.120 0.000 1.031 68 S CB 0.680 63.952 63.200 0.121 0.000 0.892 68 S HN 0.203 nan 8.310 nan 0.000 0.529 69 I N 2.366 122.958 120.570 0.036 0.000 2.355 69 I HA 0.291 4.455 4.170 -0.011 0.000 0.288 69 I C -0.301 175.783 176.117 -0.056 0.000 0.999 69 I CA -0.511 60.787 61.300 -0.004 0.000 1.163 69 I CB 1.295 39.289 38.000 -0.009 0.000 1.316 69 I HN 0.599 nan 8.210 nan 0.000 0.454 70 L N 8.541 129.729 121.223 -0.059 0.000 2.410 70 L HA 0.329 4.663 4.340 -0.011 0.000 0.273 70 L C -1.827 174.897 176.870 -0.243 0.000 1.144 70 L CA -1.613 53.143 54.840 -0.140 0.000 0.863 70 L CB -0.272 41.810 42.059 0.038 0.000 1.140 70 L HN 0.355 nan 8.230 nan 0.000 0.463 71 P HA 0.067 nan 4.420 nan 0.000 0.276 71 P C 0.863 178.040 177.300 -0.206 0.000 1.252 71 P CA -0.216 62.676 63.100 -0.346 0.000 0.802 71 P CB 0.370 31.812 31.700 -0.431 0.000 1.035 72 Y N 0.137 120.384 120.300 -0.088 0.000 2.241 72 Y HA -0.249 4.295 4.550 -0.011 0.000 0.286 72 Y C 2.649 178.588 175.900 0.065 0.000 1.166 72 Y CA 2.312 60.410 58.100 -0.002 0.000 1.203 72 Y CB -2.129 36.330 38.460 -0.002 0.000 0.977 72 Y HN 0.536 nan 8.280 nan 0.000 0.529 73 S N -0.700 115.037 115.700 0.062 0.000 2.420 73 S HA -0.207 4.257 4.470 -0.011 0.000 0.237 73 S C 1.726 176.575 174.600 0.415 0.000 1.023 73 S CA 1.471 59.790 58.200 0.198 0.000 0.991 73 S CB -1.263 62.060 63.200 0.204 0.000 0.792 73 S HN 0.770 nan 8.310 nan 0.000 0.488 74 F N 0.834 120.841 119.950 0.094 0.000 2.512 74 F HA 0.162 4.682 4.527 -0.012 0.000 0.296 74 F C 2.764 178.686 175.800 0.203 0.000 1.110 74 F CA 0.413 58.504 58.000 0.151 0.000 1.446 74 F CB -0.163 38.923 39.000 0.142 0.000 1.092 74 F HN 0.316 nan 8.300 nan 0.000 0.554 75 I N 0.558 121.310 120.570 0.303 0.000 2.947 75 I HA 0.341 4.505 4.170 -0.011 0.000 0.263 75 I C 1.247 177.445 176.117 0.134 0.000 1.130 75 I CA 0.697 62.129 61.300 0.219 0.000 1.448 75 I CB -1.062 37.007 38.000 0.116 0.000 1.222 75 I HN -0.095 nan 8.210 nan 0.000 0.453 76 I N 0.842 121.469 120.570 0.095 0.000 2.588 76 I HA 0.608 4.772 4.170 -0.011 0.000 0.283 76 I C 1.768 177.898 176.117 0.022 0.000 1.119 76 I CA 0.147 61.474 61.300 0.046 0.000 1.419 76 I CB -0.559 37.465 38.000 0.041 0.000 1.394 76 I HN 2.023 nan 8.210 nan 0.000 0.562 77 G N 3.440 112.219 108.800 -0.035 0.000 2.168 77 G HA2 -0.048 3.906 3.960 -0.011 0.000 0.263 77 G HA3 -0.048 3.906 3.960 -0.011 0.000 0.263 77 G C 0.236 174.990 174.900 -0.243 0.000 0.977 77 G CA 0.414 45.454 45.100 -0.100 0.000 0.659 77 G HN 1.848 nan 8.290 nan 0.000 0.533 78 V N 0.849 120.642 119.914 -0.203 0.000 2.408 78 V HA 0.364 4.478 4.120 -0.011 0.000 0.267 78 V C 1.356 177.252 176.094 -0.329 0.000 1.047 78 V CA 0.109 62.249 62.300 -0.266 0.000 0.937 78 V CB 0.899 32.534 31.823 -0.313 0.000 0.999 78 V HN 0.446 nan 8.190 nan 0.000 0.472 79 H N 2.662 121.657 119.070 -0.126 0.000 2.535 79 H HA 0.401 4.952 4.556 -0.009 0.000 0.273 79 H C 1.083 176.336 175.328 -0.125 0.000 0.983 79 H CA 0.881 56.877 56.048 -0.087 0.000 1.238 79 H CB 0.552 30.276 29.762 -0.064 0.000 1.412 79 H HN 0.777 nan 8.280 nan 0.000 0.562 80 G N -1.266 107.428 108.800 -0.177 0.000 2.579 80 G HA2 0.395 4.349 3.960 -0.011 0.000 0.292 80 G HA3 0.395 4.349 3.960 -0.011 0.000 0.292 80 G C -2.048 172.619 174.900 -0.389 0.000 1.484 80 G CA -0.853 44.152 45.100 -0.159 0.000 0.813 80 G HN 0.027 nan 8.290 nan 0.000 0.515 81 Y N -0.610 119.716 120.300 0.042 0.000 2.462 81 Y HA 0.598 5.144 4.550 -0.007 0.000 0.346 81 Y C 0.023 175.945 175.900 0.038 0.000 0.976 81 Y CA -0.930 57.192 58.100 0.037 0.000 1.044 81 Y CB 2.890 41.377 38.460 0.045 0.000 1.230 81 Y HN 0.354 nan 8.280 nan 0.000 0.455 82 V N 5.056 125.076 119.914 0.177 0.000 2.334 82 V HA 0.321 4.435 4.120 -0.011 0.000 0.281 82 V C -0.448 175.732 176.094 0.144 0.000 1.016 82 V CA -0.759 61.597 62.300 0.094 0.000 0.832 82 V CB 0.986 32.800 31.823 -0.014 0.000 0.999 82 V HN 0.567 nan 8.190 nan 0.000 0.439 83 L N 5.980 127.313 121.223 0.184 0.000 2.257 83 L HA 0.566 4.900 4.340 -0.011 0.000 0.290 83 L C -0.469 176.529 176.870 0.214 0.000 1.044 83 L CA -0.501 54.471 54.840 0.221 0.000 0.810 83 L CB 1.570 43.819 42.059 0.315 0.000 1.193 83 L HN 0.343 nan 8.230 nan 0.000 0.425 84 V N 4.220 124.244 119.914 0.183 0.000 2.459 84 V HA 0.428 4.542 4.120 -0.011 0.000 0.295 84 V C -0.412 175.833 176.094 0.251 0.000 1.029 84 V CA -0.643 61.736 62.300 0.131 0.000 0.874 84 V CB 1.369 33.230 31.823 0.063 0.000 0.985 84 V HN 0.631 nan 8.190 nan 0.000 0.438 85 Y N 1.772 122.169 120.300 0.161 0.000 2.686 85 Y HA 0.844 5.389 4.550 -0.010 0.000 0.330 85 Y C -0.014 175.966 175.900 0.133 0.000 1.082 85 Y CA -1.287 56.924 58.100 0.184 0.000 1.158 85 Y CB 1.759 40.386 38.460 0.278 0.000 1.333 85 Y HN 0.455 nan 8.280 nan 0.000 0.519 86 S N 0.429 116.258 115.700 0.214 0.000 2.454 86 S HA 0.349 4.812 4.470 -0.011 0.000 0.306 86 S C 0.688 175.380 174.600 0.154 0.000 1.100 86 S CA -0.304 57.936 58.200 0.066 0.000 1.087 86 S CB 1.100 64.373 63.200 0.122 0.000 1.019 86 S HN 1.180 nan 8.310 nan 0.000 0.480 87 V N 3.032 122.946 119.914 0.001 0.000 2.759 87 V HA 0.002 4.116 4.120 -0.011 0.000 0.256 87 V C 1.816 177.950 176.094 0.067 0.000 1.080 87 V CA 2.061 64.400 62.300 0.065 0.000 1.101 87 V CB -1.671 30.142 31.823 -0.018 0.000 0.698 87 V HN 0.978 nan 8.190 nan 0.000 0.477 88 T N -2.495 112.095 114.554 0.059 0.000 3.169 88 T HA 0.217 4.560 4.350 -0.011 0.000 0.250 88 T C 0.783 175.536 174.700 0.088 0.000 1.111 88 T CA 0.661 62.794 62.100 0.055 0.000 1.010 88 T CB -0.201 68.692 68.868 0.041 0.000 0.984 88 T HN 0.628 nan 8.240 nan 0.000 0.537 89 S N 0.619 116.400 115.700 0.135 0.000 2.721 89 S HA 0.409 4.873 4.470 -0.011 0.000 0.264 89 S C 0.457 175.170 174.600 0.188 0.000 1.161 89 S CA -0.906 57.392 58.200 0.164 0.000 1.113 89 S CB 0.924 64.247 63.200 0.206 0.000 1.079 89 S HN 0.244 nan 8.310 nan 0.000 0.479 90 L N 5.148 126.459 121.223 0.145 0.000 2.079 90 L HA 0.035 4.369 4.340 -0.011 0.000 0.210 90 L C 2.097 179.060 176.870 0.156 0.000 1.081 90 L CA 2.534 57.466 54.840 0.154 0.000 0.752 90 L CB -0.914 41.208 42.059 0.106 0.000 0.896 90 L HN 0.980 nan 8.230 nan 0.000 0.433 91 H N -0.472 118.608 119.070 0.017 0.000 2.353 91 H HA -0.175 4.374 4.556 -0.011 0.000 0.298 91 H C 2.442 177.657 175.328 -0.189 0.000 1.103 91 H CA 1.947 57.937 56.048 -0.098 0.000 1.293 91 H CB -0.345 29.349 29.762 -0.113 0.000 1.372 91 H HN 0.630 nan 8.280 nan 0.000 0.501 92 S N -0.877 114.741 115.700 -0.137 0.000 2.383 92 S HA -0.181 4.282 4.470 -0.011 0.000 0.227 92 S C 2.184 176.809 174.600 0.041 0.000 1.026 92 S CA 1.047 59.190 58.200 -0.096 0.000 0.981 92 S CB -0.910 62.458 63.200 0.280 0.000 0.818 92 S HN 0.411 nan 8.310 nan 0.000 0.472 93 F N 2.477 122.367 119.950 -0.099 0.000 2.186 93 F HA 0.078 4.602 4.527 -0.006 0.000 0.299 93 F C 2.500 178.152 175.800 -0.247 0.000 1.090 93 F CA 1.385 59.198 58.000 -0.313 0.000 1.307 93 F CB -0.623 38.110 39.000 -0.444 0.000 1.019 93 F HN 0.246 nan 8.300 nan 0.000 0.489 94 Q N -0.582 119.070 119.800 -0.247 0.000 2.079 94 Q HA -0.146 4.188 4.340 -0.011 0.000 0.200 94 Q C 2.337 178.154 176.000 -0.306 0.000 0.974 94 Q CA 1.798 57.420 55.803 -0.302 0.000 0.840 94 Q CB -0.464 28.180 28.738 -0.158 0.000 0.898 94 Q HN 0.298 nan 8.270 nan 0.000 0.430 95 V N 0.808 120.501 119.914 -0.370 0.000 2.407 95 V HA -0.242 3.872 4.120 -0.011 0.000 0.248 95 V C 2.103 178.119 176.094 -0.130 0.000 1.055 95 V CA 1.309 63.426 62.300 -0.305 0.000 1.049 95 V CB -0.366 31.186 31.823 -0.451 0.000 0.662 95 V HN 0.330 nan 8.190 nan 0.000 0.455 96 I N 0.325 120.849 120.570 -0.077 0.000 2.361 96 I HA -0.213 3.951 4.170 -0.011 0.000 0.251 96 I C 2.329 178.496 176.117 0.083 0.000 1.133 96 I CA 1.528 62.865 61.300 0.062 0.000 1.413 96 I CB -0.388 37.729 38.000 0.194 0.000 1.073 96 I HN 0.426 nan 8.210 nan 0.000 0.424 97 E N -0.416 119.758 120.200 -0.044 0.000 2.051 97 E HA -0.198 4.146 4.350 -0.011 0.000 0.192 97 E C 2.258 178.877 176.600 0.032 0.000 0.991 97 E CA 1.699 58.138 56.400 0.065 0.000 0.799 97 E CB -0.278 29.361 29.700 -0.100 0.000 0.748 97 E HN 0.434 nan 8.360 nan 0.000 0.449 98 S N 1.433 117.101 115.700 -0.052 0.000 2.359 98 S HA -0.174 4.290 4.470 -0.011 0.000 0.223 98 S C 2.096 176.660 174.600 -0.061 0.000 1.039 98 S CA 1.039 59.199 58.200 -0.067 0.000 1.042 98 S CB -0.376 62.761 63.200 -0.106 0.000 0.915 98 S HN 0.194 nan 8.310 nan 0.000 0.439 99 L N -0.299 120.901 121.223 -0.038 0.000 2.079 99 L HA -0.171 4.163 4.340 -0.011 0.000 0.210 99 L C 2.401 179.191 176.870 -0.132 0.000 1.081 99 L CA 1.728 56.543 54.840 -0.041 0.000 0.752 99 L CB -0.667 41.406 42.059 0.023 0.000 0.896 99 L HN 0.340 nan 8.230 nan 0.000 0.433 100 Y N 1.222 121.351 120.300 -0.285 0.000 2.114 100 Y HA -0.347 4.198 4.550 -0.009 0.000 0.284 100 Y C 2.929 178.555 175.900 -0.457 0.000 1.143 100 Y CA 2.522 60.282 58.100 -0.568 0.000 1.135 100 Y CB -0.719 37.025 38.460 -1.192 0.000 0.980 100 Y HN 0.222 nan 8.280 nan 0.000 0.499 101 Q N 1.020 120.674 119.800 -0.244 0.000 2.045 101 Q HA -0.284 4.049 4.340 -0.011 0.000 0.206 101 Q C 2.160 177.993 176.000 -0.278 0.000 0.991 101 Q CA 2.551 58.218 55.803 -0.227 0.000 0.851 101 Q CB -1.016 27.674 28.738 -0.080 0.000 0.911 101 Q HN 0.690 nan 8.270 nan 0.000 0.418 102 K N -0.431 119.842 120.400 -0.211 0.000 2.113 102 K HA -0.108 4.206 4.320 -0.011 0.000 0.208 102 K C 2.158 178.615 176.600 -0.238 0.000 1.047 102 K CA 1.346 57.530 56.287 -0.171 0.000 0.928 102 K CB -0.254 32.183 32.500 -0.105 0.000 0.716 102 K HN 0.333 nan 8.250 nan 0.000 0.446 103 L N 0.035 121.029 121.223 -0.382 0.000 2.027 103 L HA -0.214 4.120 4.340 -0.011 0.000 0.206 103 L C 2.477 179.066 176.870 -0.468 0.000 1.074 103 L CA 1.756 56.312 54.840 -0.473 0.000 0.745 103 L CB -0.710 40.905 42.059 -0.739 0.000 0.898 103 L HN 0.219 nan 8.230 nan 0.000 0.433 104 H N -1.584 117.128 119.070 -0.598 0.000 2.462 104 H HA 0.099 4.649 4.556 -0.011 0.000 0.292 104 H C 1.010 176.195 175.328 -0.239 0.000 1.049 104 H CA 0.610 56.395 56.048 -0.438 0.000 1.334 104 H CB -0.039 29.431 29.762 -0.487 0.000 1.404 104 H HN 0.491 nan 8.280 nan 0.000 0.544 112 V N 3.052 123.045 119.914 0.132 0.000 2.960 112 V HA 0.941 5.054 4.120 -0.011 0.000 0.315 112 V C -2.231 173.970 176.094 0.179 0.000 1.087 112 V CA -2.669 59.730 62.300 0.165 0.000 0.982 112 V CB 2.064 34.039 31.823 0.252 0.000 1.039 112 V HN 0.797 nan 8.190 nan 0.000 0.437 113 P HA 0.408 nan 4.420 nan 0.000 0.265 113 P C -0.922 176.500 177.300 0.203 0.000 1.193 113 P CA 0.142 63.325 63.100 0.138 0.000 0.765 113 P CB 0.790 32.536 31.700 0.077 0.000 0.823 114 V N 4.380 124.424 119.914 0.216 0.000 2.531 114 V HA 0.287 4.401 4.120 -0.011 0.000 0.301 114 V C -0.101 176.112 176.094 0.198 0.000 1.034 114 V CA -0.680 61.778 62.300 0.263 0.000 0.865 114 V CB 2.348 34.379 31.823 0.347 0.000 0.995 114 V HN 0.185 nan 8.190 nan 0.000 0.424 115 V N 5.759 125.759 119.914 0.144 0.000 2.370 115 V HA 0.464 4.578 4.120 -0.011 0.000 0.283 115 V C -0.336 175.827 176.094 0.115 0.000 1.023 115 V CA -0.571 61.772 62.300 0.071 0.000 0.857 115 V CB 1.622 33.409 31.823 -0.060 0.000 0.985 115 V HN 0.678 nan 8.190 nan 0.000 0.443 116 L N 7.075 128.395 121.223 0.162 0.000 2.275 116 L HA 0.674 5.007 4.340 -0.011 0.000 0.288 116 L C -0.475 176.448 176.870 0.088 0.000 1.046 116 L CA 0.234 55.227 54.840 0.256 0.000 0.805 116 L CB 1.517 43.803 42.059 0.379 0.000 1.193 116 L HN 0.449 nan 8.230 nan 0.000 0.426 117 V N 4.854 124.781 119.914 0.023 0.000 2.407 117 V HA 0.578 4.692 4.120 -0.011 0.000 0.291 117 V C 0.576 176.417 176.094 -0.423 0.000 1.018 117 V CA -0.500 61.655 62.300 -0.242 0.000 0.842 117 V CB 1.352 33.025 31.823 -0.249 0.000 0.996 117 V HN 0.902 nan 8.190 nan 0.000 0.426 118 G N 3.018 111.431 108.800 -0.644 0.000 2.350 118 G HA2 0.385 4.339 3.960 -0.011 0.000 0.306 118 G HA3 0.385 4.339 3.960 -0.011 0.000 0.306 118 G C -0.304 174.258 174.900 -0.563 0.000 1.094 118 G CA -0.205 44.209 45.100 -1.143 0.000 0.953 118 G HN 0.622 nan 8.290 nan 0.000 0.420 119 N N 1.159 119.592 118.700 -0.445 0.000 2.478 119 N HA 0.291 5.025 4.740 -0.011 0.000 0.275 119 N C 0.705 176.121 175.510 -0.156 0.000 1.221 119 N CA -0.636 52.274 53.050 -0.234 0.000 0.979 119 N CB 0.556 38.956 38.487 -0.144 0.000 1.202 119 N HN 0.506 nan 8.380 nan 0.000 0.564 120 K N -1.156 119.180 120.400 -0.107 0.000 3.129 120 K HA -0.210 4.104 4.320 -0.011 0.000 0.273 120 K C 0.407 176.958 176.600 -0.081 0.000 1.123 120 K CA 0.599 56.840 56.287 -0.076 0.000 0.800 120 K CB -2.128 30.353 32.500 -0.032 0.000 1.238 120 K HN 0.509 nan 8.250 nan 0.000 0.492 121 A N 1.635 124.393 122.820 -0.105 0.000 2.125 121 A HA -0.208 4.106 4.320 -0.011 0.000 0.219 121 A C 1.967 179.506 177.584 -0.075 0.000 1.156 121 A CA 1.751 53.735 52.037 -0.088 0.000 0.671 121 A CB -0.293 18.645 19.000 -0.104 0.000 0.794 121 A HN 0.632 nan 8.150 nan 0.000 0.459 122 D N 0.251 120.599 120.400 -0.086 0.000 2.218 122 D HA -0.133 4.500 4.640 -0.011 0.000 0.204 122 D C 0.865 177.131 176.300 -0.057 0.000 0.976 122 D CA 0.648 54.600 54.000 -0.080 0.000 0.853 122 D CB -0.412 40.322 40.800 -0.110 0.000 0.939 122 D HN 0.470 nan 8.370 nan 0.000 0.481 123 L N 1.501 122.696 121.223 -0.048 0.000 2.583 123 L HA 0.106 4.439 4.340 -0.011 0.000 0.239 123 L C 1.801 178.657 176.870 -0.022 0.000 1.347 123 L CA -0.438 54.385 54.840 -0.028 0.000 1.246 123 L CB 0.316 42.365 42.059 -0.017 0.000 1.496 123 L HN -0.056 nan 8.230 nan 0.000 0.413 124 S N 2.208 117.893 115.700 -0.026 0.000 2.359 124 S HA -0.052 4.411 4.470 -0.011 0.000 0.224 124 S C -0.310 174.281 174.600 -0.015 0.000 1.035 124 S CA 1.313 59.500 58.200 -0.022 0.000 1.018 124 S CB -0.342 62.843 63.200 -0.024 0.000 0.876 124 S HN 0.426 nan 8.310 nan 0.000 0.448 125 P HA -0.014 nan 4.420 nan 0.000 0.225 125 P C 0.274 177.572 177.300 -0.003 0.000 1.148 125 P CA 0.999 64.095 63.100 -0.007 0.000 0.779 125 P CB -0.144 31.552 31.700 -0.006 0.000 0.780 126 E N -1.371 118.827 120.200 -0.002 0.000 2.501 126 E HA 0.080 4.424 4.350 -0.011 0.000 0.201 126 E C 0.677 177.281 176.600 0.007 0.000 1.016 126 E CA -0.434 55.969 56.400 0.005 0.000 0.920 126 E CB 0.135 29.840 29.700 0.010 0.000 1.023 126 E HN 0.155 nan 8.360 nan 0.000 0.474 127 R N 1.590 122.089 120.500 -0.001 0.000 2.538 127 R HA -0.055 4.279 4.340 -0.011 0.000 0.282 127 R C 0.330 176.629 176.300 -0.001 0.000 1.009 127 R CA 0.814 56.912 56.100 -0.002 0.000 1.063 127 R CB 0.409 30.701 30.300 -0.013 0.000 0.945 127 R HN 0.106 nan 8.270 nan 0.000 0.414 128 E N 2.239 122.441 120.200 0.004 0.000 2.453 128 E HA 0.098 4.442 4.350 -0.011 0.000 0.211 128 E C -0.695 175.882 176.600 -0.039 0.000 0.897 128 E CA -0.004 56.395 56.400 -0.002 0.000 1.063 128 E CB 1.234 30.949 29.700 0.025 0.000 1.080 128 E HN 0.301 nan 8.360 nan 0.000 0.512 129 V N 2.603 122.478 119.914 -0.064 0.000 2.378 129 V HA 0.203 4.316 4.120 -0.011 0.000 0.288 129 V C -0.280 175.723 176.094 -0.152 0.000 1.016 129 V CA -0.761 61.424 62.300 -0.193 0.000 0.840 129 V CB 1.514 33.139 31.823 -0.330 0.000 0.994 129 V HN 0.085 nan 8.190 nan 0.000 0.431 130 Q N 2.264 121.962 119.800 -0.171 0.000 2.340 130 Q HA 0.439 4.773 4.340 -0.011 0.000 0.249 130 Q C 1.418 177.340 176.000 -0.129 0.000 0.957 130 Q CA 0.157 55.891 55.803 -0.114 0.000 0.882 130 Q CB 1.692 30.368 28.738 -0.102 0.000 1.235 130 Q HN 0.884 nan 8.270 nan 0.000 0.439 131 A N 2.444 125.242 122.820 -0.037 0.000 1.903 131 A HA -0.221 4.093 4.320 -0.011 0.000 0.219 131 A C 1.976 179.444 177.584 -0.193 0.000 1.191 131 A CA 2.399 54.457 52.037 0.034 0.000 0.638 131 A CB -1.239 17.836 19.000 0.125 0.000 0.823 131 A HN 0.724 nan 8.150 nan 0.000 0.451 132 V N -2.217 117.602 119.914 -0.158 0.000 2.568 132 V HA -0.253 3.861 4.120 -0.011 0.000 0.253 132 V C 2.016 177.943 176.094 -0.278 0.000 1.072 132 V CA 2.565 64.747 62.300 -0.197 0.000 1.084 132 V CB -0.874 30.875 31.823 -0.123 0.000 0.676 132 V HN 0.651 nan 8.190 nan 0.000 0.469 133 E N 1.172 121.199 120.200 -0.289 0.000 2.046 133 E HA -0.018 4.326 4.350 -0.011 0.000 0.190 133 E C 2.289 178.683 176.600 -0.343 0.000 0.982 133 E CA 1.160 57.394 56.400 -0.276 0.000 0.800 133 E CB -0.510 29.011 29.700 -0.298 0.000 0.756 133 E HN 0.667 nan 8.360 nan 0.000 0.449 134 G N 0.568 109.024 108.800 -0.573 0.000 2.408 134 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.217 134 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.217 134 G C 1.607 175.822 174.900 -1.142 0.000 1.150 134 G CA 0.901 45.623 45.100 -0.629 0.000 0.776 134 G HN 0.130 nan 8.290 nan 0.000 0.542 135 K N 0.513 119.998 120.400 -1.524 0.000 2.063 135 K HA -0.080 4.234 4.320 -0.011 0.000 0.208 135 K C 2.520 178.826 176.600 -0.490 0.000 1.048 135 K CA 2.052 57.753 56.287 -0.976 0.000 0.928 135 K CB -0.470 31.701 32.500 -0.548 0.000 0.713 135 K HN 0.414 nan 8.250 nan 0.000 0.442 136 K N -0.016 120.144 120.400 -0.400 0.000 2.057 136 K HA -0.015 4.299 4.320 -0.011 0.000 0.207 136 K C 2.122 178.511 176.600 -0.351 0.000 1.049 136 K CA 1.478 57.593 56.287 -0.288 0.000 0.931 136 K CB -0.560 31.812 32.500 -0.213 0.000 0.714 136 K HN 0.237 nan 8.250 nan 0.000 0.440 137 L N 0.694 121.662 121.223 -0.425 0.000 1.989 137 L HA -0.143 4.191 4.340 -0.011 0.000 0.211 137 L C 2.114 178.371 176.870 -1.023 0.000 1.071 137 L CA 2.362 56.798 54.840 -0.674 0.000 0.749 137 L CB -1.196 40.479 42.059 -0.640 0.000 0.890 137 L HN 0.253 nan 8.230 nan 0.000 0.431 138 A N -0.897 121.452 122.820 -0.785 0.000 1.892 138 A HA -0.285 4.029 4.320 -0.011 0.000 0.218 138 A C 2.162 179.545 177.584 -0.335 0.000 1.188 138 A CA 2.053 53.753 52.037 -0.562 0.000 0.631 138 A CB -0.786 18.122 19.000 -0.155 0.000 0.822 138 A HN 0.643 nan 8.150 nan 0.000 0.447 139 E N -0.052 119.988 120.200 -0.267 0.000 2.085 139 E HA -0.194 4.150 4.350 -0.011 0.000 0.194 139 E C 2.326 178.845 176.600 -0.134 0.000 0.994 139 E CA 1.588 57.898 56.400 -0.150 0.000 0.801 139 E CB -0.239 29.382 29.700 -0.133 0.000 0.743 139 E HN 0.803 nan 8.360 nan 0.000 0.453 140 S N 0.036 115.599 115.700 -0.228 0.000 2.440 140 S HA -0.153 4.311 4.470 -0.011 0.000 0.238 140 S C 1.340 175.972 174.600 0.053 0.000 1.010 140 S CA 0.732 58.858 58.200 -0.122 0.000 0.972 140 S CB -0.275 62.822 63.200 -0.172 0.000 0.774 140 S HN 0.356 nan 8.310 nan 0.000 0.501 141 W N 1.100 122.297 121.300 -0.173 0.000 3.114 141 W HA 0.514 5.171 4.660 -0.004 0.000 0.279 141 W C 1.724 178.210 176.519 -0.055 0.000 1.277 141 W CA -0.317 56.911 57.345 -0.194 0.000 1.630 141 W CB -1.274 27.871 29.460 -0.525 0.000 1.087 141 W HN 0.506 nan 8.180 nan 0.000 0.637 142 G N 0.759 109.653 108.800 0.157 0.000 2.160 142 G HA2 -0.004 3.949 3.960 -0.011 0.000 0.244 142 G HA3 -0.004 3.949 3.960 -0.011 0.000 0.244 142 G C 0.245 175.231 174.900 0.145 0.000 1.022 142 G CA 0.072 45.245 45.100 0.122 0.000 0.741 142 G HN 0.454 nan 8.290 nan 0.000 0.508 143 A N -0.677 122.239 122.820 0.160 0.000 2.311 143 A HA 0.916 5.230 4.320 -0.011 0.000 0.334 143 A C 0.517 178.173 177.584 0.120 0.000 1.139 143 A CA 0.340 52.489 52.037 0.187 0.000 0.830 143 A CB 1.075 20.273 19.000 0.330 0.000 1.234 143 A HN 0.693 nan 8.150 nan 0.000 0.483 144 T N 1.117 115.740 114.554 0.115 0.000 2.889 144 T HA 0.488 4.832 4.350 -0.011 0.000 0.291 144 T C -0.833 173.943 174.700 0.127 0.000 0.995 144 T CA 0.379 62.531 62.100 0.087 0.000 1.092 144 T CB 0.261 69.149 68.868 0.033 0.000 0.954 144 T HN 0.465 nan 8.240 nan 0.000 0.506 145 F N 4.686 124.615 119.950 -0.035 0.000 2.532 145 F HA 0.763 5.284 4.527 -0.011 0.000 0.321 145 F C -0.628 175.139 175.800 -0.054 0.000 1.089 145 F CA -1.222 56.755 58.000 -0.039 0.000 0.926 145 F CB 1.186 40.155 39.000 -0.051 0.000 1.168 145 F HN 0.626 nan 8.300 nan 0.000 0.459 146 M N 2.614 121.512 119.600 -1.171 0.000 2.773 146 M HA 0.578 5.051 4.480 -0.011 0.000 0.270 146 M C -2.159 173.468 176.300 -1.122 0.000 1.238 146 M CA -0.825 53.837 55.300 -1.063 0.000 0.832 146 M CB 2.607 34.912 32.600 -0.492 0.000 1.672 146 M HN 0.550 nan 8.290 nan 0.000 0.480 147 E N 0.878 120.670 120.200 -0.680 0.000 2.235 147 E HA 0.805 5.149 4.350 -0.011 0.000 0.265 147 E C -1.088 175.329 176.600 -0.304 0.000 0.940 147 E CA -0.758 55.380 56.400 -0.436 0.000 0.819 147 E CB 2.502 32.044 29.700 -0.263 0.000 1.206 147 E HN 0.828 nan 8.360 nan 0.000 0.409 148 S N 0.022 115.571 115.700 -0.253 0.000 2.656 148 S HA 0.652 5.115 4.470 -0.011 0.000 0.273 148 S C -1.132 173.373 174.600 -0.159 0.000 1.168 148 S CA -0.889 57.192 58.200 -0.198 0.000 0.817 148 S CB 1.863 64.936 63.200 -0.212 0.000 1.146 148 S HN 0.316 nan 8.310 nan 0.000 0.475 149 S N -0.659 114.962 115.700 -0.132 0.000 2.614 149 S HA 0.648 5.112 4.470 -0.011 0.000 0.275 149 S C 0.498 175.029 174.600 -0.116 0.000 1.161 149 S CA -0.136 57.984 58.200 -0.133 0.000 0.969 149 S CB 1.233 64.341 63.200 -0.153 0.000 1.059 149 S HN 1.618 nan 8.310 nan 0.000 0.482 150 A N 4.405 127.170 122.820 -0.092 0.000 2.168 150 A HA 0.092 4.406 4.320 -0.011 0.000 0.215 150 A C 1.828 179.318 177.584 -0.157 0.000 1.152 150 A CA 0.664 52.701 52.037 0.000 0.000 0.716 150 A CB -0.274 18.840 19.000 0.192 0.000 0.794 150 A HN 0.861 nan 8.150 nan 0.000 0.465 151 R N -0.041 120.167 120.500 -0.488 0.000 2.276 151 R HA 0.056 4.390 4.340 -0.011 0.000 0.203 151 R C -0.472 175.688 176.300 -0.233 0.000 1.017 151 R CA 0.490 56.222 56.100 -0.612 0.000 1.010 151 R CB 0.212 30.091 30.300 -0.702 0.000 0.900 151 R HN 0.330 nan 8.270 nan 0.000 0.469 152 E N 0.440 120.556 120.200 -0.139 0.000 2.155 152 E HA 0.084 4.427 4.350 -0.011 0.000 0.264 152 E C -0.363 176.228 176.600 -0.016 0.000 0.886 152 E CA -0.282 56.077 56.400 -0.069 0.000 0.752 152 E CB 1.396 31.050 29.700 -0.076 0.000 1.133 152 E HN 0.054 nan 8.360 nan 0.000 0.414 153 N N 2.420 121.128 118.700 0.014 0.000 2.166 153 N HA -0.194 4.539 4.740 -0.011 0.000 0.186 153 N C 1.102 176.641 175.510 0.049 0.000 1.019 153 N CA 1.382 54.464 53.050 0.052 0.000 0.856 153 N CB 0.425 38.943 38.487 0.052 0.000 0.993 153 N HN 0.459 nan 8.380 nan 0.000 0.426 154 Q N 0.445 120.254 119.800 0.016 0.000 2.030 154 Q HA -0.117 4.217 4.340 -0.011 0.000 0.204 154 Q C 2.380 178.372 176.000 -0.013 0.000 0.986 154 Q CA 1.386 57.192 55.803 0.005 0.000 0.843 154 Q CB -0.152 28.579 28.738 -0.012 0.000 0.904 154 Q HN 0.410 nan 8.270 nan 0.000 0.420 155 L N -0.021 121.180 121.223 -0.037 0.000 2.131 155 L HA -0.176 4.158 4.340 -0.011 0.000 0.210 155 L C 2.363 179.187 176.870 -0.078 0.000 1.092 155 L CA 1.111 55.907 54.840 -0.073 0.000 0.759 155 L CB -0.575 41.428 42.059 -0.093 0.000 0.903 155 L HN 0.272 nan 8.230 nan 0.000 0.435 156 T N -1.483 113.062 114.554 -0.015 0.000 2.851 156 T HA -0.190 4.154 4.350 -0.011 0.000 0.262 156 T C 1.854 176.591 174.700 0.062 0.000 1.043 156 T CA 0.862 62.981 62.100 0.032 0.000 1.140 156 T CB -0.050 68.908 68.868 0.150 0.000 0.872 156 T HN 0.281 nan 8.240 nan 0.000 0.446 157 Q N 0.497 120.380 119.800 0.138 0.000 2.062 157 Q HA -0.155 4.179 4.340 -0.011 0.000 0.209 157 Q C 2.558 178.535 176.000 -0.039 0.000 0.996 157 Q CA 1.869 57.777 55.803 0.175 0.000 0.859 157 Q CB -0.614 28.241 28.738 0.194 0.000 0.920 157 Q HN 0.589 nan 8.270 nan 0.000 0.415 158 G N 0.735 109.486 108.800 -0.081 0.000 2.475 158 G HA2 -0.269 3.684 3.960 -0.011 0.000 0.220 158 G HA3 -0.269 3.684 3.960 -0.011 0.000 0.220 158 G C 1.338 176.084 174.900 -0.257 0.000 1.125 158 G CA 1.101 46.117 45.100 -0.140 0.000 0.755 158 G HN 0.395 nan 8.290 nan 0.000 0.565 159 I N -0.570 119.753 120.570 -0.411 0.000 2.163 159 I HA -0.151 4.013 4.170 -0.011 0.000 0.243 159 I C 2.331 178.031 176.117 -0.696 0.000 1.085 159 I CA 1.136 62.047 61.300 -0.648 0.000 1.347 159 I CB -0.249 37.089 38.000 -1.102 0.000 1.044 159 I HN 0.106 nan 8.210 nan 0.000 0.408 160 F N 0.366 120.032 119.950 -0.473 0.000 2.374 160 F HA -0.078 4.442 4.527 -0.011 0.000 0.291 160 F C 2.878 178.437 175.800 -0.402 0.000 1.084 160 F CA 1.301 58.941 58.000 -0.599 0.000 1.413 160 F CB -1.173 37.006 39.000 -1.368 0.000 1.099 160 F HN 0.077 nan 8.300 nan 0.000 0.534 161 T N -2.055 112.407 114.554 -0.153 0.000 2.788 161 T HA -0.199 4.145 4.350 -0.011 0.000 0.268 161 T C 2.128 176.762 174.700 -0.110 0.000 1.044 161 T CA 1.638 63.696 62.100 -0.070 0.000 1.139 161 T CB -0.583 68.281 68.868 -0.008 0.000 0.867 161 T HN 0.109 nan 8.240 nan 0.000 0.454 162 K N 0.578 120.891 120.400 -0.144 0.000 2.002 162 K HA 0.003 4.316 4.320 -0.011 0.000 0.209 162 K C 2.466 178.990 176.600 -0.127 0.000 1.048 162 K CA 1.415 57.623 56.287 -0.131 0.000 0.930 162 K CB -1.237 31.172 32.500 -0.151 0.000 0.714 162 K HN 0.393 nan 8.250 nan 0.000 0.438 163 V N 0.640 120.465 119.914 -0.148 0.000 2.594 163 V HA -0.108 4.006 4.120 -0.011 0.000 0.253 163 V C 2.155 178.166 176.094 -0.140 0.000 1.069 163 V CA 2.213 64.445 62.300 -0.113 0.000 1.082 163 V CB -0.351 31.414 31.823 -0.096 0.000 0.680 163 V HN 0.530 nan 8.190 nan 0.000 0.469 164 I N -1.038 119.416 120.570 -0.193 0.000 2.277 164 I HA -0.207 3.957 4.170 -0.011 0.000 0.243 164 I C 2.743 178.644 176.117 -0.359 0.000 1.094 164 I CA 1.304 62.388 61.300 -0.359 0.000 1.393 164 I CB -0.650 37.092 38.000 -0.430 0.000 1.078 164 I HN 0.231 nan 8.210 nan 0.000 0.417 165 Q N 0.109 119.781 119.800 -0.213 0.000 2.135 165 Q HA -0.297 4.036 4.340 -0.011 0.000 0.204 165 Q C 2.046 177.992 176.000 -0.089 0.000 0.981 165 Q CA 1.878 57.607 55.803 -0.123 0.000 0.856 165 Q CB -0.550 28.148 28.738 -0.066 0.000 0.902 165 Q HN 0.590 nan 8.270 nan 0.000 0.425 166 E N -0.044 120.105 120.200 -0.086 0.000 2.208 166 E HA -0.040 4.304 4.350 -0.011 0.000 0.193 166 E C 1.690 178.271 176.600 -0.033 0.000 0.988 166 E CA 0.950 57.325 56.400 -0.041 0.000 0.828 166 E CB -0.182 29.501 29.700 -0.028 0.000 0.763 166 E HN 0.567 nan 8.360 nan 0.000 0.478 167 I N 0.135 120.658 120.570 -0.079 0.000 2.233 167 I HA -0.157 4.007 4.170 -0.011 0.000 0.243 167 I C 2.306 178.408 176.117 -0.025 0.000 1.093 167 I CA 0.891 62.158 61.300 -0.055 0.000 1.380 167 I CB -0.274 37.658 38.000 -0.114 0.000 1.067 167 I HN 0.184 nan 8.210 nan 0.000 0.413 168 A N 0.627 123.407 122.820 -0.066 0.000 1.978 168 A HA -0.243 4.071 4.320 -0.011 0.000 0.220 168 A C 2.390 180.008 177.584 0.055 0.000 1.170 168 A CA 1.599 53.669 52.037 0.054 0.000 0.636 168 A CB -0.616 18.441 19.000 0.096 0.000 0.810 168 A HN 0.341 nan 8.150 nan 0.000 0.448 169 R N -0.356 120.158 120.500 0.023 0.000 2.070 169 R HA 0.065 4.399 4.340 -0.011 0.000 0.227 169 R C 1.333 177.657 176.300 0.041 0.000 1.147 169 R CA 1.392 57.511 56.100 0.031 0.000 0.924 169 R CB -0.848 29.464 30.300 0.019 0.000 0.827 169 R HN 0.383 nan 8.270 nan 0.000 0.431 170 V N 0.000 119.938 119.914 0.041 0.000 2.409 170 V HA 0.000 4.114 4.120 -0.011 0.000 0.244 170 V CA 0.000 62.331 62.300 0.052 0.000 1.235 170 V CB 0.000 31.857 31.823 0.057 0.000 1.184 170 V HN 0.000 nan 8.190 nan 0.000 0.556