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 2ak1_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLSESGPG LVKPSQSLSL TcTVTGYSIT TNYATWIRQF PGNKLEWMGY DATA SEQUENCE IRSSVITRYN PSLKSRISIT QDTSKNQFFL QVTTEDTATY YcARYDYYGG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGTAA XXLKSSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLTSS VTVPSSXXTW DATA SEQUENCE XPSQTVTcNV AHPASSTKVD KKIXXVPR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.656 176.600 0.093 0.000 1.382 1 E CA 0.000 56.450 56.400 0.084 0.000 0.976 1 E CB 0.000 29.749 29.700 0.082 0.000 0.812 2 V N 2.250 122.244 119.914 0.134 0.000 2.432 2 V HA 0.400 4.521 4.120 0.000 0.000 0.271 2 V C -0.366 175.796 176.094 0.113 0.000 1.046 2 V CA 0.010 62.350 62.300 0.067 0.000 0.945 2 V CB 0.766 32.485 31.823 -0.173 0.000 0.992 2 V HN 0.459 nan 8.190 nan 0.000 0.471 3 K N 4.718 125.154 120.400 0.061 0.000 2.375 3 K HA 0.788 5.108 4.320 0.000 0.000 0.249 3 K C -1.582 175.043 176.600 0.041 0.000 0.942 3 K CA -0.705 55.625 56.287 0.072 0.000 0.806 3 K CB 2.233 34.768 32.500 0.059 0.000 1.227 3 K HN 0.344 nan 8.250 nan 0.000 0.430 4 L N 0.893 122.148 121.223 0.053 0.000 2.362 4 L HA 0.580 4.920 4.340 0.000 0.000 0.271 4 L C -0.592 176.291 176.870 0.021 0.000 1.002 4 L CA -0.251 54.601 54.840 0.019 0.000 0.818 4 L CB 2.078 44.144 42.059 0.011 0.000 1.298 4 L HN 0.574 nan 8.230 nan 0.000 0.420 5 S N 1.257 116.948 115.700 -0.015 0.000 2.736 5 S HA 0.605 5.076 4.470 0.000 0.000 0.285 5 S C -0.980 173.608 174.600 -0.019 0.000 1.163 5 S CA -0.689 57.512 58.200 0.002 0.000 1.025 5 S CB 0.707 63.914 63.200 0.011 0.000 1.030 5 S HN 0.581 nan 8.310 nan 0.000 0.486 6 E N 1.943 122.151 120.200 0.013 0.000 2.343 6 E HA 0.642 4.992 4.350 0.000 0.000 0.269 6 E C -0.240 176.390 176.600 0.050 0.000 1.047 6 E CA -0.317 56.119 56.400 0.061 0.000 0.874 6 E CB 1.251 31.035 29.700 0.140 0.000 1.033 6 E HN 0.607 nan 8.360 nan 0.000 0.409 7 S N 0.076 115.813 115.700 0.061 0.000 2.570 7 S HA 0.922 5.393 4.470 0.000 0.000 0.270 7 S C -0.212 174.389 174.600 0.001 0.000 1.149 7 S CA -0.432 57.781 58.200 0.021 0.000 0.837 7 S CB 1.974 65.186 63.200 0.021 0.000 1.124 7 S HN 0.921 nan 8.310 nan 0.000 0.465 8 G N 0.591 109.370 108.800 -0.036 0.000 2.353 8 G HA2 0.445 4.405 3.960 0.000 0.000 0.308 8 G HA3 0.445 4.405 3.960 0.000 0.000 0.308 8 G C -3.542 171.304 174.900 -0.090 0.000 1.418 8 G CA -0.856 44.202 45.100 -0.071 0.000 0.966 8 G HN 0.753 nan 8.290 nan 0.000 0.638 9 P HA 0.342 nan 4.420 nan 0.000 0.266 9 P C 1.030 178.264 177.300 -0.111 0.000 1.195 9 P CA 0.690 63.731 63.100 -0.099 0.000 0.768 9 P CB 0.970 32.614 31.700 -0.093 0.000 0.838 10 G N 1.329 110.065 108.800 -0.106 0.000 3.042 10 G HA2 0.235 4.195 3.960 0.000 0.000 0.212 10 G HA3 0.235 4.195 3.960 0.000 0.000 0.212 10 G C -0.288 174.555 174.900 -0.095 0.000 1.166 10 G CA 0.270 45.305 45.100 -0.108 0.000 0.767 10 G HN 0.428 nan 8.290 nan 0.000 0.546 11 L N 0.657 121.836 121.223 -0.074 0.000 2.464 11 L HA 0.736 5.076 4.340 0.000 0.000 0.266 11 L C -1.363 175.496 176.870 -0.018 0.000 0.965 11 L CA -0.985 53.836 54.840 -0.031 0.000 0.833 11 L CB 2.487 44.546 42.059 0.001 0.000 1.296 11 L HN -0.159 nan 8.230 nan 0.000 0.405 12 V N 4.213 124.127 119.914 -0.001 0.000 2.760 12 V HA 0.502 4.622 4.120 0.000 0.000 0.309 12 V C -0.376 175.731 176.094 0.022 0.000 1.077 12 V CA -0.996 61.298 62.300 -0.011 0.000 0.910 12 V CB 2.145 33.939 31.823 -0.049 0.000 1.008 12 V HN 0.690 nan 8.190 nan 0.000 0.424 13 K N 4.909 125.319 120.400 0.018 0.000 2.237 13 K HA 0.368 4.688 4.320 0.000 0.000 0.270 13 K C -2.460 174.150 176.600 0.017 0.000 1.015 13 K CA -1.442 54.861 56.287 0.028 0.000 0.949 13 K CB 0.644 33.156 32.500 0.020 0.000 0.976 13 K HN 0.406 nan 8.250 nan 0.000 0.472 14 P HA -0.140 nan 4.420 nan 0.000 0.267 14 P C 0.170 177.473 177.300 0.004 0.000 1.200 14 P CA 0.532 63.642 63.100 0.017 0.000 0.772 14 P CB 0.930 32.644 31.700 0.023 0.000 0.855 15 S N -0.755 114.944 115.700 -0.002 0.000 2.691 15 S HA -0.213 4.257 4.470 0.000 0.000 0.262 15 S C 0.265 174.854 174.600 -0.019 0.000 1.284 15 S CA 0.934 59.128 58.200 -0.010 0.000 1.372 15 S CB -2.143 61.052 63.200 -0.008 0.000 1.693 15 S HN 0.650 nan 8.310 nan 0.000 0.647 16 Q N 0.934 120.721 119.800 -0.022 0.000 2.171 16 Q HA 0.679 5.019 4.340 0.000 0.000 0.217 16 Q C -0.002 175.968 176.000 -0.050 0.000 0.995 16 Q CA -0.035 55.748 55.803 -0.034 0.000 0.979 16 Q CB 1.232 29.951 28.738 -0.031 0.000 1.152 16 Q HN 0.405 nan 8.270 nan 0.000 0.525 17 S N 0.340 116.001 115.700 -0.065 0.000 2.508 17 S HA 0.440 4.910 4.470 0.000 0.000 0.284 17 S C -1.177 173.353 174.600 -0.117 0.000 1.192 17 S CA -0.699 57.446 58.200 -0.091 0.000 1.070 17 S CB 0.514 63.658 63.200 -0.092 0.000 1.004 17 S HN 0.373 nan 8.310 nan 0.000 0.493 18 L N 4.636 125.766 121.223 -0.155 0.000 2.296 18 L HA 0.683 5.024 4.340 0.000 0.000 0.286 18 L C -0.764 175.951 176.870 -0.258 0.000 1.023 18 L CA 0.287 54.997 54.840 -0.216 0.000 0.812 18 L CB 1.489 43.382 42.059 -0.276 0.000 1.223 18 L HN 0.609 nan 8.230 nan 0.000 0.421 19 S N 6.092 121.645 115.700 -0.245 0.000 2.561 19 S HA 0.770 5.240 4.470 0.000 0.000 0.303 19 S C -0.713 173.740 174.600 -0.245 0.000 1.110 19 S CA -0.539 57.519 58.200 -0.238 0.000 1.034 19 S CB 1.139 64.231 63.200 -0.180 0.000 1.010 19 S HN 0.572 nan 8.310 nan 0.000 0.482 20 L N 1.965 123.011 121.223 -0.295 0.000 2.333 20 L HA 0.714 5.054 4.340 0.000 0.000 0.263 20 L C -0.350 176.525 176.870 0.008 0.000 1.014 20 L CA -0.706 53.990 54.840 -0.239 0.000 0.820 20 L CB 2.542 44.295 42.059 -0.510 0.000 1.352 20 L HN 0.487 nan 8.230 nan 0.000 0.421 21 T N 0.053 114.704 114.554 0.162 0.000 2.876 21 T HA 0.326 4.676 4.350 0.000 0.000 0.289 21 T C -1.307 173.465 174.700 0.120 0.000 1.014 21 T CA -0.371 61.881 62.100 0.253 0.000 0.986 21 T CB 1.854 70.891 68.868 0.282 0.000 1.021 21 T HN 0.607 nan 8.240 nan 0.000 0.458 22 c N 3.486 121.972 118.600 -0.190 0.000 2.322 22 c HA 0.675 5.245 4.570 0.000 0.000 0.324 22 c C 0.156 174.054 174.090 -0.320 0.000 1.249 22 c CA -0.255 55.816 56.329 -0.431 0.000 1.453 22 c CB -0.605 41.163 42.510 -1.236 0.000 2.145 22 c HN 0.933 nan 8.230 nan 0.000 0.466 23 T N 5.653 120.124 114.554 -0.138 0.000 2.744 23 T HA 0.432 4.782 4.350 0.000 0.000 0.291 23 T C -0.152 174.533 174.700 -0.025 0.000 0.957 23 T CA -0.196 61.868 62.100 -0.061 0.000 1.002 23 T CB 0.975 69.833 68.868 -0.016 0.000 0.919 23 T HN 0.566 nan 8.240 nan 0.000 0.468 24 V N 4.748 124.669 119.914 0.012 0.000 2.427 24 V HA 0.634 4.754 4.120 0.000 0.000 0.286 24 V C 0.581 176.687 176.094 0.021 0.000 1.034 24 V CA -0.769 61.548 62.300 0.029 0.000 0.893 24 V CB 1.442 33.303 31.823 0.064 0.000 0.982 24 V HN 1.079 nan 8.190 nan 0.000 0.452 25 T N 0.509 115.074 114.554 0.019 0.000 2.876 25 T HA 0.688 5.038 4.350 0.000 0.000 0.289 25 T C 0.708 175.427 174.700 0.031 0.000 1.014 25 T CA 0.110 62.224 62.100 0.022 0.000 0.986 25 T CB 1.714 70.595 68.868 0.022 0.000 1.021 25 T HN 1.636 nan 8.240 nan 0.000 0.458 26 G N 0.476 109.295 108.800 0.032 0.000 2.195 26 G HA2 -0.203 3.758 3.960 0.000 0.000 0.246 26 G HA3 -0.203 3.758 3.960 0.000 0.000 0.246 26 G C -0.300 174.659 174.900 0.097 0.000 0.984 26 G CA 0.321 45.452 45.100 0.052 0.000 0.633 26 G HN 1.140 nan 8.290 nan 0.000 0.525 27 Y N 0.202 120.444 120.300 -0.097 0.000 2.521 27 Y HA 0.590 5.140 4.550 0.000 0.000 0.332 27 Y C -0.122 175.721 175.900 -0.095 0.000 1.121 27 Y CA -0.222 57.803 58.100 -0.126 0.000 1.037 27 Y CB 1.774 40.082 38.460 -0.254 0.000 1.330 27 Y HN 0.383 nan 8.280 nan 0.000 0.452 28 S N 4.466 119.991 115.700 -0.291 0.000 2.545 28 S HA 0.287 4.758 4.470 0.000 0.000 0.275 28 S C 0.956 175.563 174.600 0.012 0.000 1.299 28 S CA -0.453 57.669 58.200 -0.129 0.000 1.048 28 S CB 0.072 63.159 63.200 -0.187 0.000 0.938 28 S HN 0.647 nan 8.310 nan 0.000 0.496 29 I N 2.689 123.268 120.570 0.016 0.000 3.684 29 I HA 0.139 4.310 4.170 0.000 0.000 0.304 29 I C 1.521 177.639 176.117 0.001 0.000 1.278 29 I CA 0.386 61.690 61.300 0.006 0.000 1.272 29 I CB -0.754 37.229 38.000 -0.028 0.000 1.029 29 I HN 0.670 nan 8.210 nan 0.000 0.458 30 T N -1.314 113.241 114.554 0.002 0.000 3.148 30 T HA 0.091 4.442 4.350 0.000 0.000 0.253 30 T C 0.995 175.698 174.700 0.005 0.000 1.134 30 T CA 0.339 62.437 62.100 -0.003 0.000 1.051 30 T CB -1.071 67.789 68.868 -0.015 0.000 0.959 30 T HN 0.552 nan 8.240 nan 0.000 0.525 31 T N 0.280 114.866 114.554 0.054 0.000 2.788 31 T HA 0.304 4.654 4.350 0.000 0.000 0.280 31 T C 0.320 175.033 174.700 0.021 0.000 0.984 31 T CA -0.800 61.351 62.100 0.085 0.000 0.972 31 T CB 0.588 69.653 68.868 0.329 0.000 1.039 31 T HN 0.099 nan 8.240 nan 0.000 0.530 32 N N 0.527 119.158 118.700 -0.115 0.000 3.250 32 N HA 0.196 4.937 4.740 0.000 0.000 0.307 32 N C -1.777 173.527 175.510 -0.343 0.000 1.355 32 N CA -0.390 52.538 53.050 -0.203 0.000 1.192 32 N CB -0.988 37.364 38.487 -0.225 0.000 1.478 32 N HN 0.549 nan 8.380 nan 0.000 0.543 33 Y N -0.305 119.941 120.300 -0.091 0.000 2.509 33 Y HA 0.678 5.229 4.550 0.001 0.000 0.341 33 Y C 0.692 176.473 175.900 -0.198 0.000 1.038 33 Y CA -1.007 57.017 58.100 -0.128 0.000 1.089 33 Y CB 1.515 39.898 38.460 -0.130 0.000 1.241 33 Y HN 0.171 nan 8.280 nan 0.000 0.468 34 A N 0.814 123.596 122.820 -0.062 0.000 2.336 34 A HA 0.813 5.134 4.320 0.000 0.000 0.278 34 A C 0.117 177.636 177.584 -0.108 0.000 1.371 34 A CA 0.556 52.449 52.037 -0.239 0.000 0.842 34 A CB 0.526 19.243 19.000 -0.472 0.000 1.363 34 A HN 0.953 nan 8.150 nan 0.000 0.517 35 T N -4.069 110.447 114.554 -0.064 0.000 2.843 35 T HA 0.334 4.684 4.350 0.000 0.000 0.324 35 T C -2.223 172.468 174.700 -0.015 0.000 1.860 35 T CA -0.554 61.617 62.100 0.119 0.000 1.021 35 T CB -0.603 68.436 68.868 0.285 0.000 1.858 35 T HN 0.804 nan 8.240 nan 0.000 0.521 36 W N 1.615 123.006 121.300 0.152 0.000 2.529 36 W HA 0.834 5.494 4.660 0.000 0.000 0.321 36 W C -0.156 176.374 176.519 0.018 0.000 1.047 36 W CA -0.775 56.635 57.345 0.109 0.000 1.216 36 W CB 1.609 31.129 29.460 0.100 0.000 1.357 36 W HN 0.703 nan 8.180 nan 0.000 0.489 37 I N 3.557 124.333 120.570 0.344 0.000 2.769 37 I HA 0.528 4.698 4.170 0.000 0.000 0.298 37 I C -0.383 175.863 176.117 0.215 0.000 1.128 37 I CA -1.460 59.996 61.300 0.260 0.000 1.031 37 I CB 2.318 40.518 38.000 0.333 0.000 1.235 37 I HN 0.428 nan 8.210 nan 0.000 0.423 38 R N 4.011 124.492 120.500 -0.032 0.000 2.795 38 R HA 0.663 5.004 4.340 0.000 0.000 0.275 38 R C -1.359 174.724 176.300 -0.361 0.000 0.981 38 R CA -0.942 54.934 56.100 -0.374 0.000 0.917 38 R CB 2.158 31.850 30.300 -1.013 0.000 1.202 38 R HN 0.570 nan 8.270 nan 0.000 0.469 39 Q N 2.485 122.086 119.800 -0.331 0.000 2.327 39 Q HA 0.332 4.673 4.340 0.000 0.000 0.270 39 Q C -1.495 174.338 176.000 -0.279 0.000 1.022 39 Q CA -0.743 54.943 55.803 -0.196 0.000 0.773 39 Q CB 1.118 29.929 28.738 0.122 0.000 1.251 39 Q HN 0.527 nan 8.270 nan 0.000 0.457 40 F N 3.460 123.426 119.950 0.027 0.000 2.399 40 F HA 0.392 4.919 4.527 0.000 0.000 0.313 40 F C -1.730 174.098 175.800 0.047 0.000 1.202 40 F CA -2.157 55.858 58.000 0.026 0.000 1.192 40 F CB -0.005 39.014 39.000 0.031 0.000 1.256 40 F HN 0.480 nan 8.300 nan 0.000 0.558 41 P HA 0.245 nan 4.420 nan 0.000 0.271 41 P C 0.440 177.839 177.300 0.165 0.000 1.226 41 P CA 0.883 64.087 63.100 0.173 0.000 0.765 41 P CB 0.584 32.379 31.700 0.158 0.000 0.835 42 G N 3.166 112.045 108.800 0.131 0.000 2.255 42 G HA2 -0.212 3.748 3.960 0.000 0.000 0.196 42 G HA3 -0.212 3.748 3.960 0.000 0.000 0.196 42 G C 0.610 175.578 174.900 0.114 0.000 0.998 42 G CA 0.065 45.232 45.100 0.112 0.000 0.656 42 G HN 0.450 nan 8.290 nan 0.000 0.490 43 N N -1.088 117.691 118.700 0.131 0.000 2.984 43 N HA -0.138 4.603 4.740 0.000 0.000 0.227 43 N C 0.487 176.077 175.510 0.133 0.000 0.903 43 N CA 1.622 54.741 53.050 0.114 0.000 0.995 43 N CB -0.832 37.703 38.487 0.079 0.000 1.065 43 N HN 0.780 nan 8.380 nan 0.000 0.585 44 K N 1.964 122.481 120.400 0.194 0.000 2.412 44 K HA 0.159 4.479 4.320 0.000 0.000 0.281 44 K C -0.039 176.698 176.600 0.229 0.000 1.027 44 K CA 0.157 56.581 56.287 0.228 0.000 0.989 44 K CB 0.246 32.921 32.500 0.291 0.000 0.935 44 K HN 0.273 nan 8.250 nan 0.000 0.475 45 L N 3.529 124.855 121.223 0.172 0.000 2.309 45 L HA 0.380 4.720 4.340 0.000 0.000 0.282 45 L C 0.253 177.232 176.870 0.182 0.000 1.036 45 L CA -0.407 54.515 54.840 0.137 0.000 0.806 45 L CB 1.373 43.518 42.059 0.144 0.000 1.220 45 L HN 0.678 nan 8.230 nan 0.000 0.429 46 E N 2.306 122.588 120.200 0.138 0.000 2.263 46 E HA 0.143 4.494 4.350 0.000 0.000 0.268 46 E C -1.743 174.994 176.600 0.228 0.000 0.884 46 E CA -0.790 55.736 56.400 0.209 0.000 0.766 46 E CB 1.555 31.401 29.700 0.243 0.000 1.196 46 E HN 0.494 nan 8.360 nan 0.000 0.416 47 W N 7.009 128.372 121.300 0.105 0.000 2.304 47 W HA 0.188 4.849 4.660 0.001 0.000 0.313 47 W C 0.125 176.717 176.519 0.122 0.000 1.323 47 W CA -0.024 57.380 57.345 0.100 0.000 1.223 47 W CB 0.715 30.205 29.460 0.050 0.000 1.237 47 W HN 0.705 nan 8.180 nan 0.000 0.535 48 M N 4.722 124.016 119.600 -0.510 0.000 2.556 48 M HA 0.357 4.838 4.480 0.000 0.000 0.264 48 M C 1.030 176.765 176.300 -0.941 0.000 1.163 48 M CA 1.108 56.118 55.300 -0.483 0.000 1.186 48 M CB 0.049 32.570 32.600 -0.130 0.000 1.321 48 M HN 0.588 nan 8.290 nan 0.000 0.485 49 G N -0.324 107.737 108.800 -1.232 0.000 2.324 49 G HA2 0.375 4.335 3.960 0.000 0.000 0.293 49 G HA3 0.375 4.335 3.960 0.000 0.000 0.293 49 G C -2.297 172.503 174.900 -0.167 0.000 1.297 49 G CA -0.784 43.767 45.100 -0.916 0.000 0.853 49 G HN 0.279 nan 8.290 nan 0.000 0.535 50 Y N -1.704 118.640 120.300 0.074 0.000 2.670 50 Y HA 0.871 5.421 4.550 0.000 0.000 0.334 50 Y C -1.265 174.673 175.900 0.062 0.000 1.185 50 Y CA -1.970 56.202 58.100 0.119 0.000 1.053 50 Y CB 1.449 40.005 38.460 0.160 0.000 1.298 50 Y HN 0.927 nan 8.280 nan 0.000 0.459 51 I N 2.613 123.392 120.570 0.349 0.000 2.582 51 I HA 0.706 4.876 4.170 0.000 0.000 0.292 51 I C -1.377 174.810 176.117 0.117 0.000 1.066 51 I CA -0.994 60.431 61.300 0.209 0.000 1.053 51 I CB 1.654 39.726 38.000 0.121 0.000 1.241 51 I HN 0.950 nan 8.210 nan 0.000 0.421 52 R N 3.636 124.202 120.500 0.111 0.000 2.740 52 R HA 0.563 4.903 4.340 0.000 0.000 0.273 52 R C -0.455 175.847 176.300 0.004 0.000 0.998 52 R CA -0.563 55.539 56.100 0.003 0.000 0.900 52 R CB 1.624 31.887 30.300 -0.062 0.000 1.223 52 R HN 0.543 nan 8.270 nan 0.000 0.466 53 S N 0.878 116.565 115.700 -0.021 0.000 3.581 53 S HA -0.233 4.237 4.470 0.000 0.000 0.354 53 S C 0.435 175.035 174.600 0.000 0.000 1.059 53 S CA 1.176 59.366 58.200 -0.018 0.000 1.060 53 S CB -1.417 61.766 63.200 -0.029 0.000 0.908 53 S HN 0.935 nan 8.310 nan 0.000 0.475 54 S N -3.032 112.672 115.700 0.007 0.000 2.242 54 S HA -0.340 4.130 4.470 0.000 0.000 0.233 54 S C 1.031 175.656 174.600 0.041 0.000 1.183 54 S CA 2.185 60.400 58.200 0.024 0.000 1.639 54 S CB -1.256 61.956 63.200 0.021 0.000 2.135 54 S HN 1.814 nan 8.310 nan 0.000 0.602 55 V N -2.263 117.672 119.914 0.035 0.000 3.382 55 V HA 0.553 4.673 4.120 0.000 0.000 0.296 55 V C 0.027 176.142 176.094 0.035 0.000 1.529 55 V CA -0.270 62.054 62.300 0.040 0.000 1.048 55 V CB 0.223 32.063 31.823 0.029 0.000 0.878 55 V HN 0.438 nan 8.190 nan 0.000 0.442 56 I N 2.857 123.452 120.570 0.042 0.000 2.378 56 I HA 0.664 4.834 4.170 0.000 0.000 0.291 56 I C 0.311 176.463 176.117 0.059 0.000 0.992 56 I CA -0.101 61.226 61.300 0.044 0.000 1.154 56 I CB 1.989 40.026 38.000 0.063 0.000 1.315 56 I HN 0.384 nan 8.210 nan 0.000 0.448 57 T N 3.102 117.619 114.554 -0.062 0.000 2.907 57 T HA 0.760 5.110 4.350 0.000 0.000 0.290 57 T C -0.610 173.777 174.700 -0.522 0.000 1.066 57 T CA -1.025 60.919 62.100 -0.260 0.000 1.012 57 T CB 2.598 71.231 68.868 -0.392 0.000 1.184 57 T HN 0.674 nan 8.240 nan 0.000 0.522 58 R N 0.522 120.486 120.500 -0.893 0.000 2.536 58 R HA 0.547 4.888 4.340 0.000 0.000 0.269 58 R C -2.059 173.837 176.300 -0.672 0.000 1.113 58 R CA -0.673 54.972 56.100 -0.759 0.000 0.948 58 R CB 1.318 31.184 30.300 -0.722 0.000 1.237 58 R HN 0.729 nan 8.270 nan 0.000 0.441 59 Y N 0.871 121.084 120.300 -0.144 0.000 2.598 59 Y HA 0.403 4.953 4.550 0.001 0.000 0.340 59 Y C 0.292 176.153 175.900 -0.064 0.000 1.038 59 Y CA -1.384 56.583 58.100 -0.222 0.000 1.100 59 Y CB 1.132 39.509 38.460 -0.138 0.000 1.281 59 Y HN 0.479 nan 8.280 nan 0.000 0.488 60 N N 2.278 120.990 118.700 0.020 0.000 2.470 60 N HA 0.139 4.879 4.740 0.000 0.000 0.268 60 N C -2.095 173.513 175.510 0.164 0.000 1.136 60 N CA -1.635 51.540 53.050 0.208 0.000 0.961 60 N CB 1.370 39.937 38.487 0.133 0.000 1.067 60 N HN 0.298 nan 8.380 nan 0.000 0.468 61 P HA -0.131 nan 4.420 nan 0.000 0.219 61 P C 1.185 178.539 177.300 0.090 0.000 1.146 61 P CA 1.252 64.424 63.100 0.121 0.000 0.808 61 P CB 0.138 31.905 31.700 0.111 0.000 0.779 62 S N -1.073 114.686 115.700 0.099 0.000 2.474 62 S HA -0.074 4.396 4.470 0.000 0.000 0.235 62 S C 1.551 176.184 174.600 0.056 0.000 0.997 62 S CA 0.860 59.107 58.200 0.078 0.000 0.949 62 S CB -1.361 61.898 63.200 0.098 0.000 0.766 62 S HN 0.143 nan 8.310 nan 0.000 0.517 63 L N -0.152 121.097 121.223 0.043 0.000 2.611 63 L HA 0.264 4.604 4.340 0.000 0.000 0.229 63 L C 0.902 177.759 176.870 -0.021 0.000 1.137 63 L CA -0.374 54.467 54.840 0.001 0.000 0.901 63 L CB -0.454 41.579 42.059 -0.044 0.000 1.098 63 L HN 0.088 nan 8.230 nan 0.000 0.456 64 K N -0.138 120.267 120.400 0.008 0.000 1.931 64 K HA -0.293 4.028 4.320 0.000 0.000 0.126 64 K C 0.997 177.588 176.600 -0.016 0.000 1.372 64 K CA 1.905 58.195 56.287 0.005 0.000 0.483 64 K CB -1.466 31.033 32.500 -0.001 0.000 0.562 64 K HN 0.046 nan 8.250 nan 0.000 0.923 65 S N 0.743 116.427 115.700 -0.026 0.000 2.582 65 S HA 0.084 4.555 4.470 0.000 0.000 0.234 65 S C 0.886 175.435 174.600 -0.085 0.000 0.961 65 S CA 0.344 58.519 58.200 -0.041 0.000 0.953 65 S CB -0.037 63.154 63.200 -0.014 0.000 0.800 65 S HN 0.415 nan 8.310 nan 0.000 0.471 66 R N 0.904 121.343 120.500 -0.102 0.000 2.317 66 R HA 0.372 4.712 4.340 0.000 0.000 0.208 66 R C 0.543 176.731 176.300 -0.187 0.000 0.914 66 R CA -0.021 56.009 56.100 -0.117 0.000 1.060 66 R CB -0.052 30.201 30.300 -0.079 0.000 1.015 66 R HN 0.371 nan 8.270 nan 0.000 0.498 67 I N 0.766 121.157 120.570 -0.298 0.000 2.437 67 I HA 0.308 4.478 4.170 0.000 0.000 0.298 67 I C -1.109 174.608 176.117 -0.667 0.000 0.984 67 I CA -0.684 60.344 61.300 -0.453 0.000 1.214 67 I CB 2.013 39.695 38.000 -0.531 0.000 1.365 67 I HN 0.101 nan 8.210 nan 0.000 0.469 68 S N 7.481 122.899 115.700 -0.471 0.000 2.572 68 S HA 0.611 5.081 4.470 0.000 0.000 0.274 68 S C -1.118 173.467 174.600 -0.025 0.000 1.150 68 S CA -0.635 57.410 58.200 -0.259 0.000 0.944 68 S CB 1.078 64.219 63.200 -0.098 0.000 1.071 68 S HN 0.514 nan 8.310 nan 0.000 0.479 69 I N 4.420 125.153 120.570 0.272 0.000 2.436 69 I HA 0.494 4.664 4.170 0.000 0.000 0.289 69 I C 0.211 176.543 176.117 0.358 0.000 1.010 69 I CA -0.405 61.122 61.300 0.379 0.000 1.098 69 I CB 2.209 40.528 38.000 0.531 0.000 1.266 69 I HN 0.805 nan 8.210 nan 0.000 0.434 70 T N 2.293 117.079 114.554 0.386 0.000 2.804 70 T HA 0.739 5.089 4.350 0.000 0.000 0.290 70 T C -0.955 173.991 174.700 0.409 0.000 1.099 70 T CA -0.811 61.504 62.100 0.358 0.000 1.011 70 T CB 2.283 71.350 68.868 0.332 0.000 1.291 70 T HN 0.670 nan 8.240 nan 0.000 0.523 71 Q N -0.342 119.660 119.800 0.337 0.000 2.511 71 Q HA 0.573 4.914 4.340 0.000 0.000 0.289 71 Q C -2.080 174.090 176.000 0.284 0.000 1.021 71 Q CA -0.941 54.989 55.803 0.213 0.000 0.785 71 Q CB 2.105 30.919 28.738 0.128 0.000 1.472 71 Q HN 0.587 nan 8.270 nan 0.000 0.411 72 D N 0.986 121.506 120.400 0.201 0.000 2.438 72 D HA 0.221 4.861 4.640 0.000 0.000 0.257 72 D C 0.016 176.383 176.300 0.112 0.000 1.148 72 D CA -0.323 53.819 54.000 0.237 0.000 0.902 72 D CB 1.570 42.594 40.800 0.373 0.000 1.062 72 D HN 0.663 nan 8.370 nan 0.000 0.518 73 T N 0.890 115.497 114.554 0.090 0.000 2.699 73 T HA -0.196 4.154 4.350 0.000 0.000 0.268 73 T C 1.974 176.702 174.700 0.046 0.000 1.036 73 T CA 2.029 64.161 62.100 0.054 0.000 1.147 73 T CB -0.048 68.845 68.868 0.043 0.000 0.862 73 T HN 0.532 nan 8.240 nan 0.000 0.446 74 S N 1.361 117.094 115.700 0.056 0.000 2.440 74 S HA -0.080 4.390 4.470 0.000 0.000 0.238 74 S C 1.596 176.224 174.600 0.047 0.000 1.010 74 S CA 0.894 59.121 58.200 0.046 0.000 0.972 74 S CB -0.310 62.919 63.200 0.048 0.000 0.774 74 S HN 0.554 nan 8.310 nan 0.000 0.501 75 K N 0.913 121.351 120.400 0.063 0.000 2.374 75 K HA 0.268 4.588 4.320 0.000 0.000 0.202 75 K C 0.132 176.755 176.600 0.038 0.000 1.040 75 K CA -0.087 56.236 56.287 0.059 0.000 1.085 75 K CB -0.026 32.532 32.500 0.096 0.000 0.873 75 K HN 0.397 nan 8.250 nan 0.000 0.539 76 N N 2.419 121.138 118.700 0.030 0.000 2.725 76 N HA -0.209 4.531 4.740 0.000 0.000 0.251 76 N C -1.251 174.266 175.510 0.013 0.000 1.031 76 N CA 0.561 53.624 53.050 0.022 0.000 0.720 76 N CB -0.366 38.131 38.487 0.017 0.000 0.930 76 N HN 0.407 nan 8.380 nan 0.000 0.543 77 Q N 0.329 120.105 119.800 -0.040 0.000 2.394 77 Q HA 0.598 4.938 4.340 0.000 0.000 0.273 77 Q C -0.771 175.016 176.000 -0.356 0.000 1.089 77 Q CA -0.821 54.864 55.803 -0.196 0.000 0.812 77 Q CB 1.364 29.935 28.738 -0.279 0.000 1.353 77 Q HN 0.317 nan 8.270 nan 0.000 0.438 78 F N -0.844 118.763 119.950 -0.571 0.000 2.593 78 F HA 0.830 5.358 4.527 0.001 0.000 0.320 78 F C -1.359 174.146 175.800 -0.491 0.000 1.060 78 F CA -1.226 56.471 58.000 -0.507 0.000 0.940 78 F CB 0.900 39.827 39.000 -0.123 0.000 1.268 78 F HN 0.314 nan 8.300 nan 0.000 0.475 79 F N 1.509 121.699 119.950 0.399 0.000 2.598 79 F HA 0.763 5.290 4.527 0.001 0.000 0.327 79 F C -0.971 174.931 175.800 0.170 0.000 1.057 79 F CA -1.236 56.904 58.000 0.233 0.000 0.957 79 F CB 1.910 40.959 39.000 0.082 0.000 1.278 79 F HN 0.596 nan 8.300 nan 0.000 0.484 80 L N 1.793 122.957 121.223 -0.099 0.000 2.381 80 L HA 0.568 4.908 4.340 0.000 0.000 0.274 80 L C -1.099 175.548 176.870 -0.372 0.000 0.988 80 L CA -0.246 54.262 54.840 -0.554 0.000 0.824 80 L CB 1.824 42.893 42.059 -1.651 0.000 1.263 80 L HN 0.748 nan 8.230 nan 0.000 0.410 81 Q N 4.202 123.841 119.800 -0.269 0.000 2.375 81 Q HA 0.895 5.236 4.340 0.000 0.000 0.271 81 Q C -1.777 174.080 176.000 -0.240 0.000 1.074 81 Q CA -0.654 55.011 55.803 -0.229 0.000 0.808 81 Q CB 2.464 31.112 28.738 -0.151 0.000 1.327 81 Q HN 0.838 nan 8.270 nan 0.000 0.441 82 V N -1.167 118.736 119.914 -0.019 0.000 3.062 82 V HA 0.700 4.821 4.120 0.000 0.000 0.261 82 V C -1.039 175.065 176.094 0.017 0.000 1.772 82 V CA -0.263 62.038 62.300 0.002 0.000 0.967 82 V CB 1.040 32.861 31.823 -0.004 0.000 1.331 82 V HN 0.964 nan 8.190 nan 0.000 0.459 83 T N -2.109 112.467 114.554 0.036 0.000 2.864 83 T HA 0.595 4.945 4.350 0.000 0.000 0.289 83 T C 1.186 175.922 174.700 0.061 0.000 1.082 83 T CA 0.142 62.265 62.100 0.038 0.000 1.009 83 T CB 1.416 70.301 68.868 0.028 0.000 1.234 83 T HN 2.180 nan 8.240 nan 0.000 0.526 84 T N -1.297 113.293 114.554 0.059 0.000 2.946 84 T HA -0.101 4.249 4.350 0.000 0.000 0.271 84 T C 1.241 175.996 174.700 0.092 0.000 1.104 84 T CA 1.104 63.252 62.100 0.080 0.000 1.114 84 T CB -0.561 68.347 68.868 0.067 0.000 0.867 84 T HN 0.632 nan 8.240 nan 0.000 0.513 85 E N 1.459 121.700 120.200 0.068 0.000 2.418 85 E HA -0.032 4.319 4.350 0.000 0.000 0.197 85 E C 1.159 177.855 176.600 0.160 0.000 1.026 85 E CA 0.540 56.971 56.400 0.052 0.000 0.862 85 E CB -0.191 29.504 29.700 -0.008 0.000 0.799 85 E HN 0.678 nan 8.360 nan 0.000 0.518 86 D N 0.504 121.023 120.400 0.198 0.000 2.339 86 D HA 0.001 4.641 4.640 0.000 0.000 0.217 86 D C -0.036 176.466 176.300 0.337 0.000 1.050 86 D CA 0.199 54.380 54.000 0.303 0.000 0.856 86 D CB 0.270 41.198 40.800 0.214 0.000 0.922 86 D HN -0.063 nan 8.370 nan 0.000 0.518 87 T N 1.565 116.282 114.554 0.272 0.000 2.829 87 T HA 0.414 4.764 4.350 0.000 0.000 0.293 87 T C 0.239 175.097 174.700 0.264 0.000 0.970 87 T CA 0.106 62.351 62.100 0.242 0.000 1.168 87 T CB 0.850 69.833 68.868 0.191 0.000 0.911 87 T HN 0.172 nan 8.240 nan 0.000 0.535 88 A N 3.331 126.270 122.820 0.199 0.000 2.456 88 A HA 0.626 4.947 4.320 0.000 0.000 0.294 88 A C -0.533 177.037 177.584 -0.023 0.000 1.057 88 A CA -0.978 51.050 52.037 -0.015 0.000 0.623 88 A CB 0.795 19.541 19.000 -0.423 0.000 1.338 88 A HN 0.530 nan 8.150 nan 0.000 0.464 89 T N 1.415 115.867 114.554 -0.170 0.000 2.749 89 T HA 0.585 4.935 4.350 0.000 0.000 0.287 89 T C -1.331 173.166 174.700 -0.337 0.000 0.970 89 T CA 0.430 62.428 62.100 -0.171 0.000 0.980 89 T CB -0.085 68.662 68.868 -0.202 0.000 0.924 89 T HN 0.326 nan 8.240 nan 0.000 0.456 90 Y N 2.530 122.695 120.300 -0.224 0.000 2.320 90 Y HA 0.507 5.057 4.550 0.000 0.000 0.334 90 Y C -0.285 175.576 175.900 -0.065 0.000 1.055 90 Y CA -0.980 57.090 58.100 -0.050 0.000 1.143 90 Y CB 0.774 39.244 38.460 0.016 0.000 1.193 90 Y HN 0.566 nan 8.280 nan 0.000 0.477 91 Y N 1.428 121.948 120.300 0.368 0.000 2.485 91 Y HA 0.586 5.137 4.550 0.001 0.000 0.345 91 Y C -0.076 175.873 175.900 0.082 0.000 0.998 91 Y CA -1.399 56.867 58.100 0.277 0.000 1.059 91 Y CB 1.509 40.194 38.460 0.376 0.000 1.234 91 Y HN 0.698 nan 8.280 nan 0.000 0.461 92 c N 0.670 119.244 118.600 -0.043 0.000 2.435 92 c HA 1.045 5.616 4.570 0.000 0.000 0.333 92 c C -0.105 173.801 174.090 -0.307 0.000 1.202 92 c CA -0.803 55.241 56.329 -0.476 0.000 1.830 92 c CB 0.437 42.358 42.510 -0.981 0.000 2.326 92 c HN 1.048 nan 8.230 nan 0.000 0.507 93 A N 2.060 124.660 122.820 -0.366 0.000 2.609 93 A HA 0.863 5.183 4.320 0.000 0.000 0.291 93 A C -1.106 176.299 177.584 -0.299 0.000 1.096 93 A CA -0.641 51.054 52.037 -0.571 0.000 0.684 93 A CB 1.309 19.453 19.000 -1.426 0.000 1.282 93 A HN 0.979 nan 8.150 nan 0.000 0.412 94 R N 1.099 121.414 120.500 -0.308 0.000 2.275 94 R HA 0.519 4.860 4.340 0.000 0.000 0.326 94 R C -1.883 174.325 176.300 -0.154 0.000 0.973 94 R CA -0.191 55.778 56.100 -0.219 0.000 0.854 94 R CB 0.518 30.601 30.300 -0.362 0.000 1.156 94 R HN 0.698 nan 8.270 nan 0.000 0.487 95 Y N 2.588 122.821 120.300 -0.111 0.000 2.342 95 Y HA 0.131 4.681 4.550 0.000 0.000 0.334 95 Y C 0.630 176.560 175.900 0.050 0.000 1.067 95 Y CA -0.300 57.781 58.100 -0.032 0.000 1.128 95 Y CB 1.212 39.642 38.460 -0.048 0.000 1.200 95 Y HN 0.642 nan 8.280 nan 0.000 0.464 96 D N 0.915 121.468 120.400 0.254 0.000 2.437 96 D HA -0.028 4.612 4.640 0.000 0.000 0.259 96 D C 0.828 177.174 176.300 0.076 0.000 1.118 96 D CA -0.559 53.593 54.000 0.253 0.000 1.017 96 D CB 0.281 41.286 40.800 0.340 0.000 1.120 96 D HN 0.605 nan 8.370 nan 0.000 0.541 97 Y N 0.194 120.357 120.300 -0.229 0.000 2.241 97 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 97 Y C 1.087 176.761 175.900 -0.376 0.000 1.166 97 Y CA 1.599 59.458 58.100 -0.402 0.000 1.203 97 Y CB -0.357 37.721 38.460 -0.638 0.000 0.977 97 Y HN 0.373 nan 8.280 nan 0.000 0.529 98 Y N -0.015 120.251 120.300 -0.057 0.000 2.490 98 Y HA 0.334 4.884 4.550 -0.000 0.000 0.281 98 Y C 1.476 177.340 175.900 -0.060 0.000 1.174 98 Y CA 0.088 58.114 58.100 -0.124 0.000 1.295 98 Y CB -0.184 38.275 38.460 -0.003 0.000 1.062 98 Y HN 0.133 nan 8.280 nan 0.000 0.522 99 G N -0.025 108.840 108.800 0.108 0.000 2.871 99 G HA2 0.140 4.100 3.960 0.000 0.000 0.262 99 G HA3 0.140 4.100 3.960 0.000 0.000 0.262 99 G C 0.183 175.199 174.900 0.193 0.000 1.126 99 G CA -0.202 45.028 45.100 0.216 0.000 1.130 99 G HN 0.759 nan 8.290 nan 0.000 0.549 100 G N -0.112 108.592 108.800 -0.160 0.000 3.137 100 G HA2 0.711 4.671 3.960 0.000 0.000 0.196 100 G HA3 0.711 4.671 3.960 0.000 0.000 0.196 100 G C 0.276 174.991 174.900 -0.308 0.000 1.135 100 G CA 0.569 45.464 45.100 -0.342 0.000 0.803 100 G HN 0.681 nan 8.290 nan 0.000 0.619 101 D N -0.458 119.634 120.400 -0.513 0.000 2.427 101 D HA 0.117 4.757 4.640 0.000 0.000 0.224 101 D C -0.652 175.591 176.300 -0.095 0.000 1.157 101 D CA -0.376 53.481 54.000 -0.239 0.000 0.828 101 D CB -0.205 40.460 40.800 -0.225 0.000 0.974 101 D HN 0.183 nan 8.370 nan 0.000 0.498 102 Y N 0.639 120.969 120.300 0.050 0.000 2.724 102 Y HA 0.329 4.879 4.550 0.000 0.000 0.354 102 Y C -0.549 175.339 175.900 -0.019 0.000 1.270 102 Y CA -0.994 57.084 58.100 -0.036 0.000 1.902 102 Y CB -0.767 37.571 38.460 -0.203 0.000 1.981 102 Y HN -0.030 nan 8.280 nan 0.000 0.428 103 W N -0.381 120.933 121.300 0.023 0.000 2.915 103 W HA 0.657 5.317 4.660 0.000 0.000 0.337 103 W C 0.551 177.103 176.519 0.054 0.000 1.102 103 W CA -1.290 56.063 57.345 0.013 0.000 1.224 103 W CB 1.543 30.971 29.460 -0.053 0.000 1.416 103 W HN 0.357 nan 8.180 nan 0.000 0.503 104 G N 0.815 109.801 108.800 0.310 0.000 2.588 104 G HA2 0.245 4.206 3.960 0.000 0.000 0.278 104 G HA3 0.245 4.206 3.960 0.000 0.000 0.278 104 G C 0.080 175.182 174.900 0.337 0.000 1.307 104 G CA -0.243 44.998 45.100 0.235 0.000 1.016 104 G HN 0.486 nan 8.290 nan 0.000 0.503 105 Q N -0.620 119.317 119.800 0.227 0.000 2.424 105 Q HA 0.353 4.693 4.340 0.000 0.000 0.204 105 Q C 1.137 177.269 176.000 0.219 0.000 0.933 105 Q CA 0.655 56.587 55.803 0.215 0.000 0.929 105 Q CB 0.171 28.974 28.738 0.108 0.000 1.037 105 Q HN 1.251 nan 8.270 nan 0.000 0.511 106 G N -0.125 108.747 108.800 0.121 0.000 2.777 106 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 106 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 106 G C -0.649 174.148 174.900 -0.171 0.000 1.177 106 G CA -0.240 44.655 45.100 -0.342 0.000 0.775 106 G HN 0.125 nan 8.290 nan 0.000 0.613 107 T N 0.244 114.712 114.554 -0.144 0.000 2.879 107 T HA 0.656 5.006 4.350 0.000 0.000 0.290 107 T C 0.372 175.053 174.700 -0.031 0.000 0.993 107 T CA 0.603 62.671 62.100 -0.054 0.000 0.975 107 T CB 1.349 70.215 68.868 -0.005 0.000 0.981 107 T HN 1.679 nan 8.240 nan 0.000 0.439 108 S N 3.505 119.178 115.700 -0.044 0.000 2.528 108 S HA 0.583 5.054 4.470 0.000 0.000 0.277 108 S C -0.481 174.115 174.600 -0.006 0.000 1.297 108 S CA -0.421 57.770 58.200 -0.015 0.000 1.052 108 S CB 0.090 63.262 63.200 -0.047 0.000 0.917 108 S HN 0.596 nan 8.310 nan 0.000 0.492 109 V N 5.173 125.124 119.914 0.062 0.000 2.531 109 V HA 0.446 4.566 4.120 0.000 0.000 0.301 109 V C -0.113 176.016 176.094 0.057 0.000 1.034 109 V CA -0.714 61.593 62.300 0.012 0.000 0.865 109 V CB 2.059 33.832 31.823 -0.083 0.000 0.995 109 V HN 0.926 nan 8.190 nan 0.000 0.424 110 T N 4.151 118.711 114.554 0.009 0.000 2.797 110 T HA 0.529 4.880 4.350 0.000 0.000 0.279 110 T C -0.361 174.381 174.700 0.070 0.000 0.991 110 T CA -0.373 61.755 62.100 0.046 0.000 0.979 110 T CB 1.669 70.520 68.868 -0.028 0.000 0.943 110 T HN 0.334 nan 8.240 nan 0.000 0.444 111 V N 3.496 123.475 119.914 0.108 0.000 2.318 111 V HA 0.714 4.834 4.120 0.000 0.000 0.271 111 V C 0.084 176.259 176.094 0.135 0.000 1.030 111 V CA -0.255 62.104 62.300 0.098 0.000 0.844 111 V CB 0.893 32.768 31.823 0.087 0.000 1.015 111 V HN 0.935 nan 8.190 nan 0.000 0.460 112 S N 2.990 118.782 115.700 0.154 0.000 2.552 112 S HA 0.373 4.843 4.470 0.000 0.000 0.272 112 S C 0.594 175.276 174.600 0.136 0.000 1.150 112 S CA -0.217 58.090 58.200 0.179 0.000 0.849 112 S CB 2.286 65.698 63.200 0.353 0.000 1.113 112 S HN 0.501 nan 8.310 nan 0.000 0.458 113 S N 1.492 117.235 115.700 0.071 0.000 2.528 113 S HA 0.339 4.810 4.470 0.000 0.000 0.219 113 S C 0.974 175.580 174.600 0.010 0.000 0.985 113 S CA 0.389 58.610 58.200 0.036 0.000 0.914 113 S CB -0.233 62.971 63.200 0.006 0.000 0.776 113 S HN 0.971 nan 8.310 nan 0.000 0.526 114 A N 2.750 125.545 122.820 -0.041 0.000 2.448 114 A HA 0.274 4.594 4.320 0.000 0.000 0.239 114 A C 0.511 178.080 177.584 -0.026 0.000 1.080 114 A CA -0.224 51.688 52.037 -0.209 0.000 0.779 114 A CB 0.083 18.621 19.000 -0.771 0.000 1.026 114 A HN 0.518 nan 8.150 nan 0.000 0.499 115 K N 0.596 120.969 120.400 -0.044 0.000 2.098 115 K HA 0.462 4.783 4.320 0.000 0.000 0.261 115 K C -0.623 176.132 176.600 0.258 0.000 0.987 115 K CA -0.385 55.959 56.287 0.096 0.000 0.916 115 K CB 0.642 33.170 32.500 0.047 0.000 1.039 115 K HN 0.423 nan 8.250 nan 0.000 0.455 116 T N 2.220 116.935 114.554 0.268 0.000 2.870 116 T HA 0.129 4.479 4.350 0.000 0.000 0.300 116 T C -0.587 174.276 174.700 0.271 0.000 0.989 116 T CA 0.027 62.321 62.100 0.323 0.000 1.139 116 T CB 0.537 69.526 68.868 0.203 0.000 0.920 116 T HN 0.597 nan 8.240 nan 0.000 0.537 117 T N 6.299 121.055 114.554 0.335 0.000 2.928 117 T HA 0.450 4.800 4.350 0.000 0.000 0.296 117 T C -2.626 172.187 174.700 0.188 0.000 1.000 117 T CA -1.217 61.016 62.100 0.223 0.000 0.989 117 T CB 2.014 70.989 68.868 0.178 0.000 1.005 117 T HN 0.333 nan 8.240 nan 0.000 0.442 118 P HA 0.339 nan 4.420 nan 0.000 0.277 118 P C -2.736 174.542 177.300 -0.037 0.000 1.240 118 P CA -1.661 61.466 63.100 0.045 0.000 0.798 118 P CB 0.148 31.898 31.700 0.083 0.000 0.979 119 P HA 0.171 nan 4.420 nan 0.000 0.279 119 P C -0.579 176.653 177.300 -0.113 0.000 1.252 119 P CA -0.270 62.784 63.100 -0.076 0.000 0.811 119 P CB 0.764 32.340 31.700 -0.207 0.000 1.035 120 S N 0.215 115.827 115.700 -0.147 0.000 2.462 120 S HA 0.402 4.872 4.470 0.000 0.000 0.294 120 S C -0.197 174.066 174.600 -0.562 0.000 1.144 120 S CA -0.590 57.403 58.200 -0.346 0.000 1.088 120 S CB 0.831 63.833 63.200 -0.330 0.000 1.009 120 S HN 0.206 nan 8.310 nan 0.000 0.484 121 V N 4.566 124.127 119.914 -0.589 0.000 2.357 121 V HA 0.418 4.538 4.120 0.000 0.000 0.284 121 V C -1.412 174.394 176.094 -0.480 0.000 1.018 121 V CA -0.657 61.373 62.300 -0.450 0.000 0.841 121 V CB 0.337 32.011 31.823 -0.249 0.000 0.991 121 V HN 0.778 nan 8.190 nan 0.000 0.437 122 Y N 6.241 126.548 120.300 0.012 0.000 2.377 122 Y HA 0.564 5.114 4.550 0.000 0.000 0.339 122 Y C -2.111 173.810 175.900 0.034 0.000 1.011 122 Y CA -3.271 54.844 58.100 0.024 0.000 1.093 122 Y CB 1.725 40.204 38.460 0.031 0.000 1.201 122 Y HN 0.409 nan 8.280 nan 0.000 0.455 123 P HA 0.236 nan 4.420 nan 0.000 0.279 123 P C -0.991 176.396 177.300 0.145 0.000 1.239 123 P CA -0.149 63.042 63.100 0.152 0.000 0.789 123 P CB 1.504 33.288 31.700 0.140 0.000 0.933 124 L N 2.375 123.674 121.223 0.126 0.000 2.324 124 L HA 0.610 4.950 4.340 0.000 0.000 0.274 124 L C 0.299 177.181 176.870 0.020 0.000 1.012 124 L CA -0.638 54.251 54.840 0.081 0.000 0.859 124 L CB 1.374 43.486 42.059 0.088 0.000 1.224 124 L HN 0.385 nan 8.230 nan 0.000 0.429 125 A N 5.000 127.837 122.820 0.029 0.000 2.355 125 A HA 0.909 5.229 4.320 0.000 0.000 0.324 125 A C -2.412 175.189 177.584 0.028 0.000 1.117 125 A CA -1.440 50.597 52.037 0.000 0.000 0.785 125 A CB 0.869 19.951 19.000 0.136 0.000 1.254 125 A HN 0.444 nan 8.150 nan 0.000 0.453 126 P HA 0.078 nan 4.420 nan 0.000 0.266 126 P C 1.034 178.385 177.300 0.085 0.000 1.195 126 P CA 0.518 63.647 63.100 0.049 0.000 0.768 126 P CB 0.829 32.568 31.700 0.064 0.000 0.838 127 G N 2.619 111.453 108.800 0.058 0.000 2.459 127 G HA2 -0.140 3.821 3.960 0.000 0.000 0.217 127 G HA3 -0.140 3.821 3.960 0.000 0.000 0.217 127 G C 0.791 175.730 174.900 0.065 0.000 1.183 127 G CA 1.598 46.732 45.100 0.056 0.000 0.776 127 G HN 0.747 nan 8.290 nan 0.000 0.552 128 T N -2.859 111.733 114.554 0.063 0.000 2.541 128 T HA 0.669 5.020 4.350 0.000 0.000 0.222 128 T C -0.300 174.448 174.700 0.079 0.000 0.819 128 T CA 0.099 62.237 62.100 0.062 0.000 1.203 128 T CB 1.368 70.261 68.868 0.042 0.000 1.640 128 T HN 0.652 nan 8.240 nan 0.000 0.507 129 A N 0.501 123.358 122.820 0.062 0.000 2.277 129 A HA 0.826 5.146 4.320 0.000 0.000 0.318 129 A C 0.434 178.051 177.584 0.054 0.000 1.339 129 A CA -0.560 51.518 52.037 0.068 0.000 0.875 129 A CB -0.293 18.738 19.000 0.050 0.000 1.158 129 A HN 1.186 nan 8.150 nan 0.000 0.514 134 K N 0.823 121.240 120.400 0.030 0.000 2.120 134 K HA 0.398 4.718 4.320 0.000 0.000 0.245 134 K C 1.065 177.680 176.600 0.025 0.000 1.024 134 K CA 0.475 56.781 56.287 0.031 0.000 0.906 134 K CB 1.367 33.882 32.500 0.025 0.000 1.051 134 K HN 0.900 nan 8.250 nan 0.000 0.491 135 S N -1.025 114.690 115.700 0.025 0.000 3.270 135 S HA -0.216 4.254 4.470 0.000 0.000 0.293 135 S C 0.572 175.184 174.600 0.021 0.000 1.278 135 S CA 1.549 59.761 58.200 0.020 0.000 1.038 135 S CB -1.099 62.110 63.200 0.014 0.000 1.218 135 S HN 0.806 nan 8.310 nan 0.000 0.659 136 S N -0.200 115.515 115.700 0.025 0.000 4.359 136 S HA 0.853 5.323 4.470 0.000 0.000 0.202 136 S C 0.105 174.720 174.600 0.025 0.000 1.078 136 S CA -0.757 57.456 58.200 0.022 0.000 1.776 136 S CB 0.313 63.525 63.200 0.019 0.000 0.891 136 S HN 0.284 nan 8.310 nan 0.000 0.780 137 M N 1.364 120.977 119.600 0.022 0.000 2.644 137 M HA 0.733 5.214 4.480 0.000 0.000 0.316 137 M C -1.032 175.281 176.300 0.021 0.000 1.200 137 M CA -0.865 54.444 55.300 0.016 0.000 0.944 137 M CB 1.613 34.213 32.600 0.001 0.000 1.691 137 M HN 0.560 nan 8.290 nan 0.000 0.471 138 V N 1.069 120.987 119.914 0.008 0.000 2.760 138 V HA 0.649 4.769 4.120 0.000 0.000 0.309 138 V C -0.991 175.045 176.094 -0.097 0.000 1.077 138 V CA -0.155 62.141 62.300 -0.008 0.000 0.910 138 V CB 2.408 34.273 31.823 0.070 0.000 1.008 138 V HN 0.949 nan 8.190 nan 0.000 0.424 139 T N 7.935 122.421 114.554 -0.114 0.000 2.794 139 T HA 0.708 5.058 4.350 0.000 0.000 0.280 139 T C -0.396 174.163 174.700 -0.234 0.000 0.987 139 T CA -0.193 61.814 62.100 -0.155 0.000 0.993 139 T CB 1.097 69.921 68.868 -0.073 0.000 0.939 139 T HN 0.570 nan 8.240 nan 0.000 0.449 140 L N 1.338 122.369 121.223 -0.319 0.000 2.235 140 L HA 0.996 5.337 4.340 0.000 0.000 0.260 140 L C 0.576 177.345 176.870 -0.168 0.000 1.025 140 L CA -1.052 53.586 54.840 -0.337 0.000 0.836 140 L CB 2.107 43.832 42.059 -0.556 0.000 1.395 140 L HN 0.832 nan 8.230 nan 0.000 0.443 141 G N -1.090 107.736 108.800 0.043 0.000 2.495 141 G HA2 0.524 4.484 3.960 0.000 0.000 0.294 141 G HA3 0.524 4.484 3.960 0.000 0.000 0.294 141 G C -2.359 172.790 174.900 0.415 0.000 1.397 141 G CA -0.346 44.934 45.100 0.301 0.000 0.790 141 G HN 0.590 nan 8.290 nan 0.000 0.486 142 c N -0.501 118.321 118.600 0.370 0.000 2.686 142 c HA 0.712 5.283 4.570 0.000 0.000 0.318 142 c C -0.754 173.429 174.090 0.155 0.000 1.160 142 c CA -0.588 55.847 56.329 0.175 0.000 1.396 142 c CB 0.943 43.428 42.510 -0.042 0.000 1.924 142 c HN 0.842 nan 8.230 nan 0.000 0.471 143 L N 4.551 125.861 121.223 0.145 0.000 2.287 143 L HA 0.751 5.091 4.340 0.000 0.000 0.287 143 L C -0.728 176.206 176.870 0.106 0.000 1.022 143 L CA 0.108 55.048 54.840 0.166 0.000 0.814 143 L CB 1.305 43.504 42.059 0.232 0.000 1.217 143 L HN 0.491 nan 8.230 nan 0.000 0.420 144 V N 5.835 125.808 119.914 0.098 0.000 2.294 144 V HA 0.463 4.583 4.120 0.000 0.000 0.272 144 V C -0.024 176.187 176.094 0.196 0.000 1.027 144 V CA -0.620 61.708 62.300 0.046 0.000 0.823 144 V CB 0.835 32.646 31.823 -0.020 0.000 1.030 144 V HN 0.777 nan 8.190 nan 0.000 0.457 145 K N 3.224 123.716 120.400 0.153 0.000 2.316 145 K HA 0.658 4.979 4.320 0.000 0.000 0.251 145 K C 0.643 177.354 176.600 0.186 0.000 0.934 145 K CA 0.090 56.502 56.287 0.208 0.000 0.802 145 K CB 1.813 34.459 32.500 0.244 0.000 1.171 145 K HN 0.883 nan 8.250 nan 0.000 0.426 146 G N 3.096 111.977 108.800 0.134 0.000 2.298 146 G HA2 -0.266 3.694 3.960 0.000 0.000 0.287 146 G HA3 -0.266 3.694 3.960 0.000 0.000 0.287 146 G C -0.810 174.159 174.900 0.115 0.000 1.075 146 G CA 0.920 46.068 45.100 0.080 0.000 0.960 146 G HN 0.643 nan 8.290 nan 0.000 0.502 147 Y N -2.234 118.099 120.300 0.056 0.000 2.587 147 Y HA 0.897 5.448 4.550 0.000 0.000 0.337 147 Y C -0.489 175.571 175.900 0.266 0.000 1.065 147 Y CA -3.239 54.854 58.100 -0.010 0.000 1.126 147 Y CB 1.519 39.772 38.460 -0.345 0.000 1.279 147 Y HN 0.490 nan 8.280 nan 0.000 0.489 148 F N 2.710 122.804 119.950 0.241 0.000 2.669 148 F HA 0.577 5.105 4.527 0.001 0.000 0.315 148 F C -3.056 173.003 175.800 0.432 0.000 1.109 148 F CA -1.951 56.244 58.000 0.326 0.000 1.028 148 F CB 2.204 41.304 39.000 0.167 0.000 1.287 148 F HN 0.459 nan 8.300 nan 0.000 0.452 149 P HA 0.245 nan 4.420 nan 0.000 0.310 149 P C -0.943 176.297 177.300 -0.100 0.000 1.309 149 P CA -0.255 62.362 63.100 -0.805 0.000 0.769 149 P CB 1.181 32.394 31.700 -0.813 0.000 1.327 150 E N 0.201 120.216 120.200 -0.309 0.000 2.374 150 E HA 0.269 4.619 4.350 0.000 0.000 0.260 150 E C -1.802 174.739 176.600 -0.098 0.000 1.101 150 E CA -0.967 55.309 56.400 -0.206 0.000 0.907 150 E CB 0.139 29.573 29.700 -0.444 0.000 1.014 150 E HN 0.433 nan 8.360 nan 0.000 0.427 151 P HA 0.375 nan 4.420 nan 0.000 0.310 151 P C -1.078 176.213 177.300 -0.016 0.000 1.278 151 P CA -0.589 62.498 63.100 -0.021 0.000 0.892 151 P CB 1.517 33.186 31.700 -0.053 0.000 1.352 152 V N -3.614 116.228 119.914 -0.119 0.000 2.914 152 V HA 0.842 4.962 4.120 0.000 0.000 0.314 152 V C -0.252 175.762 176.094 -0.133 0.000 1.084 152 V CA -0.761 61.421 62.300 -0.198 0.000 0.963 152 V CB 1.132 32.656 31.823 -0.498 0.000 1.025 152 V HN 0.771 nan 8.190 nan 0.000 0.432 153 T N 0.390 114.873 114.554 -0.118 0.000 2.823 153 T HA 0.862 5.213 4.350 0.000 0.000 0.279 153 T C -0.421 174.207 174.700 -0.119 0.000 0.998 153 T CA -0.575 61.471 62.100 -0.091 0.000 0.994 153 T CB 1.515 70.340 68.868 -0.071 0.000 0.960 153 T HN 0.867 nan 8.240 nan 0.000 0.448 163 S N -0.568 115.157 115.700 0.041 0.000 3.445 163 S HA -0.194 4.276 4.470 0.000 0.000 0.319 163 S C 1.297 175.913 174.600 0.027 0.000 1.209 163 S CA 1.968 60.178 58.200 0.017 0.000 0.934 163 S CB -1.294 61.915 63.200 0.015 0.000 0.999 163 S HN 1.132 nan 8.310 nan 0.000 0.582 164 G N -0.403 108.429 108.800 0.052 0.000 2.213 164 G HA2 -0.294 3.666 3.960 0.000 0.000 0.226 164 G HA3 -0.294 3.666 3.960 0.000 0.000 0.226 164 G C 0.833 175.765 174.900 0.054 0.000 0.992 164 G CA 0.765 45.895 45.100 0.052 0.000 0.632 164 G HN 1.629 nan 8.290 nan 0.000 0.511 165 S N -0.678 115.057 115.700 0.058 0.000 2.515 165 S HA 0.377 4.848 4.470 0.000 0.000 0.231 165 S C 0.962 175.593 174.600 0.052 0.000 0.987 165 S CA 0.825 59.054 58.200 0.048 0.000 0.936 165 S CB 0.279 63.506 63.200 0.045 0.000 0.766 165 S HN 0.957 nan 8.310 nan 0.000 0.528 166 L N 2.219 123.491 121.223 0.081 0.000 2.324 166 L HA 0.459 4.799 4.340 0.000 0.000 0.274 166 L C 0.460 177.368 176.870 0.062 0.000 1.012 166 L CA -0.111 54.766 54.840 0.063 0.000 0.859 166 L CB 1.559 43.674 42.059 0.094 0.000 1.224 166 L HN 0.410 nan 8.230 nan 0.000 0.429 167 S N -0.047 115.658 115.700 0.009 0.000 2.619 167 S HA 0.098 4.568 4.470 0.000 0.000 0.238 167 S C 0.638 175.197 174.600 -0.068 0.000 1.068 167 S CA 0.175 58.372 58.200 -0.004 0.000 0.926 167 S CB 0.252 63.454 63.200 0.004 0.000 0.864 167 S HN 0.582 nan 8.310 nan 0.000 0.493 168 S N 1.358 117.011 115.700 -0.080 0.000 2.580 168 S HA 0.652 5.123 4.470 0.000 0.000 0.274 168 S C 0.881 175.381 174.600 -0.166 0.000 1.329 168 S CA 0.018 58.152 58.200 -0.110 0.000 1.036 168 S CB 0.254 63.408 63.200 -0.077 0.000 0.919 168 S HN 1.790 nan 8.310 nan 0.000 0.515 172 H N 1.338 120.337 119.070 -0.117 0.000 2.906 172 H HA 0.611 5.167 4.556 0.000 0.000 0.324 172 H C -0.509 174.641 175.328 -0.298 0.000 0.973 172 H CA -0.356 55.522 56.048 -0.283 0.000 1.321 172 H CB 1.893 31.406 29.762 -0.416 0.000 1.535 172 H HN 0.583 nan 8.280 nan 0.000 0.518 173 T N 4.620 119.093 114.554 -0.135 0.000 2.756 173 T HA 0.255 4.605 4.350 0.000 0.000 0.290 173 T C -0.225 174.396 174.700 -0.132 0.000 0.985 173 T CA -0.599 61.495 62.100 -0.009 0.000 0.955 173 T CB 0.057 68.967 68.868 0.069 0.000 0.930 173 T HN 0.214 nan 8.240 nan 0.000 0.451 174 F N 3.595 123.620 119.950 0.124 0.000 2.382 174 F HA 0.396 4.923 4.527 0.001 0.000 0.331 174 F C -1.690 174.168 175.800 0.096 0.000 1.121 174 F CA -2.450 55.609 58.000 0.098 0.000 1.183 174 F CB -0.105 38.947 39.000 0.086 0.000 1.207 174 F HN 0.330 nan 8.300 nan 0.000 0.555 175 P HA 0.155 nan 4.420 nan 0.000 0.269 175 P C -0.912 176.514 177.300 0.209 0.000 1.209 175 P CA -0.195 63.013 63.100 0.180 0.000 0.776 175 P CB 0.507 32.297 31.700 0.150 0.000 0.876 176 A N 2.703 125.639 122.820 0.194 0.000 2.351 176 A HA 0.400 4.720 4.320 0.000 0.000 0.257 176 A C -0.290 177.448 177.584 0.255 0.000 1.087 176 A CA -0.199 51.982 52.037 0.241 0.000 0.798 176 A CB 0.209 19.358 19.000 0.248 0.000 1.033 176 A HN 0.379 nan 8.150 nan 0.000 0.488 177 V N 2.641 122.691 119.914 0.227 0.000 2.459 177 V HA 0.364 4.484 4.120 0.000 0.000 0.295 177 V C -0.290 175.853 176.094 0.082 0.000 1.029 177 V CA -0.512 61.878 62.300 0.151 0.000 0.874 177 V CB 1.278 33.149 31.823 0.080 0.000 0.985 177 V HN 0.821 nan 8.190 nan 0.000 0.438 178 L N 4.534 125.742 121.223 -0.025 0.000 2.334 178 L HA 0.680 5.020 4.340 0.000 0.000 0.277 178 L C -0.369 176.373 176.870 -0.213 0.000 1.075 178 L CA 0.609 55.239 54.840 -0.349 0.000 0.804 178 L CB 1.261 43.055 42.059 -0.441 0.000 1.174 178 L HN 0.853 nan 8.230 nan 0.000 0.438 179 Q N 3.428 123.080 119.800 -0.247 0.000 2.430 179 Q HA 0.462 4.802 4.340 0.000 0.000 0.253 179 Q C -0.895 175.006 176.000 -0.164 0.000 0.945 179 Q CA -0.272 55.439 55.803 -0.154 0.000 0.964 179 Q CB 1.502 30.182 28.738 -0.096 0.000 1.460 179 Q HN 0.978 nan 8.270 nan 0.000 0.428 184 L N 0.751 121.802 121.223 -0.286 0.000 2.431 184 L HA 0.470 4.811 4.340 0.000 0.000 0.266 184 L C -0.959 175.710 176.870 -0.335 0.000 0.978 184 L CA -0.888 53.838 54.840 -0.190 0.000 0.822 184 L CB 1.895 43.891 42.059 -0.105 0.000 1.310 184 L HN -0.186 nan 8.230 nan 0.000 0.409 185 Y N 0.519 120.616 120.300 -0.339 0.000 2.376 185 Y HA 0.575 5.125 4.550 0.000 0.000 0.325 185 Y C 0.410 176.038 175.900 -0.454 0.000 1.199 185 Y CA -0.281 57.516 58.100 -0.505 0.000 1.206 185 Y CB 2.127 40.026 38.460 -0.934 0.000 1.229 185 Y HN 0.377 nan 8.280 nan 0.000 0.480 186 T N 4.302 118.875 114.554 0.031 0.000 2.916 186 T HA 0.594 4.944 4.350 0.000 0.000 0.298 186 T C -1.496 173.345 174.700 0.235 0.000 1.031 186 T CA -0.704 61.489 62.100 0.155 0.000 0.993 186 T CB 1.130 70.060 68.868 0.104 0.000 1.045 186 T HN 0.596 nan 8.240 nan 0.000 0.454 187 L N 2.539 123.941 121.223 0.299 0.000 2.415 187 L HA 0.946 5.286 4.340 0.000 0.000 0.256 187 L C -0.965 176.039 176.870 0.223 0.000 1.010 187 L CA -0.575 54.426 54.840 0.268 0.000 0.826 187 L CB 2.466 44.711 42.059 0.311 0.000 1.405 187 L HN 0.817 nan 8.230 nan 0.000 0.410 188 T N -0.586 114.121 114.554 0.254 0.000 2.906 188 T HA 0.651 5.002 4.350 0.000 0.000 0.295 188 T C -0.843 174.109 174.700 0.421 0.000 1.075 188 T CA -0.693 61.566 62.100 0.264 0.000 1.005 188 T CB 1.712 70.674 68.868 0.158 0.000 1.136 188 T HN 0.641 nan 8.240 nan 0.000 0.498 189 S N 0.808 116.748 115.700 0.400 0.000 2.571 189 S HA 0.715 5.185 4.470 0.000 0.000 0.284 189 S C -0.661 174.242 174.600 0.504 0.000 1.128 189 S CA -0.547 57.937 58.200 0.473 0.000 0.970 189 S CB 1.097 64.564 63.200 0.445 0.000 1.039 189 S HN 1.308 nan 8.310 nan 0.000 0.485 190 S N 2.849 118.789 115.700 0.400 0.000 2.568 190 S HA 0.869 5.340 4.470 0.000 0.000 0.302 190 S C -0.878 173.649 174.600 -0.122 0.000 1.082 190 S CA -0.735 57.575 58.200 0.184 0.000 1.009 190 S CB 1.643 64.999 63.200 0.259 0.000 1.069 190 S HN 1.042 nan 8.310 nan 0.000 0.500 191 V N 1.691 121.351 119.914 -0.424 0.000 2.686 191 V HA 0.682 4.802 4.120 0.000 0.000 0.306 191 V C -1.068 174.779 176.094 -0.411 0.000 1.065 191 V CA -0.115 61.807 62.300 -0.630 0.000 0.894 191 V CB 2.175 33.194 31.823 -1.340 0.000 1.004 191 V HN 1.142 nan 8.190 nan 0.000 0.424 192 T N 6.324 120.711 114.554 -0.279 0.000 2.779 192 T HA 0.737 5.088 4.350 0.000 0.000 0.280 192 T C -0.533 174.071 174.700 -0.159 0.000 0.987 192 T CA -0.292 61.701 62.100 -0.179 0.000 0.966 192 T CB 1.337 70.151 68.868 -0.089 0.000 0.933 192 T HN 1.154 nan 8.240 nan 0.000 0.442 193 V N 1.411 121.252 119.914 -0.122 0.000 3.159 193 V HA 0.780 4.901 4.120 0.000 0.000 0.308 193 V C -3.178 172.911 176.094 -0.009 0.000 1.190 193 V CA -3.379 58.881 62.300 -0.066 0.000 1.037 193 V CB 1.736 33.524 31.823 -0.059 0.000 1.060 193 V HN 0.459 nan 8.190 nan 0.000 0.437 194 P HA 0.160 nan 4.420 nan 0.000 0.266 194 P C 0.973 178.316 177.300 0.072 0.000 1.195 194 P CA 0.538 63.657 63.100 0.033 0.000 0.768 194 P CB 0.716 32.431 31.700 0.026 0.000 0.838 195 S N -0.205 115.539 115.700 0.073 0.000 2.537 195 S HA -0.052 4.419 4.470 0.000 0.000 0.240 195 S C 0.949 175.601 174.600 0.087 0.000 0.981 195 S CA 0.624 58.887 58.200 0.105 0.000 0.948 195 S CB -0.542 62.705 63.200 0.079 0.000 0.759 195 S HN 0.348 nan 8.310 nan 0.000 0.531 203 S N 0.472 116.041 115.700 -0.219 0.000 2.365 203 S HA -0.133 4.337 4.470 0.000 0.000 0.225 203 S C 0.892 175.464 174.600 -0.047 0.000 1.039 203 S CA 1.436 59.574 58.200 -0.102 0.000 1.033 203 S CB -0.065 63.107 63.200 -0.046 0.000 0.887 203 S HN 0.531 nan 8.310 nan 0.000 0.447 204 Q N 1.079 120.886 119.800 0.011 0.000 2.235 204 Q HA 0.381 4.721 4.340 0.000 0.000 0.256 204 Q C -0.237 175.840 176.000 0.128 0.000 0.951 204 Q CA -0.462 55.380 55.803 0.065 0.000 0.890 204 Q CB 1.618 30.409 28.738 0.088 0.000 1.279 204 Q HN 0.518 nan 8.270 nan 0.000 0.444 205 T N -1.705 112.924 114.554 0.126 0.000 2.907 205 T HA 0.424 4.774 4.350 0.000 0.000 0.298 205 T C -0.151 174.693 174.700 0.241 0.000 1.017 205 T CA -0.625 61.583 62.100 0.181 0.000 1.118 205 T CB 0.569 69.512 68.868 0.124 0.000 0.948 205 T HN 0.254 nan 8.240 nan 0.000 0.531 206 V N 3.524 123.634 119.914 0.326 0.000 2.483 206 V HA 0.551 4.672 4.120 0.000 0.000 0.297 206 V C -0.067 176.219 176.094 0.320 0.000 1.027 206 V CA -0.671 61.813 62.300 0.306 0.000 0.855 206 V CB 2.009 33.968 31.823 0.227 0.000 0.995 206 V HN 1.190 nan 8.190 nan 0.000 0.424 207 T N 3.516 118.250 114.554 0.300 0.000 2.886 207 T HA 0.400 4.750 4.350 0.000 0.000 0.292 207 T C -0.329 174.365 174.700 -0.010 0.000 1.012 207 T CA -0.456 61.738 62.100 0.156 0.000 0.982 207 T CB 1.344 70.259 68.868 0.079 0.000 1.018 207 T HN 0.931 nan 8.240 nan 0.000 0.451 208 c N 2.890 121.276 118.600 -0.356 0.000 2.319 208 c HA 0.752 5.323 4.570 0.000 0.000 0.335 208 c C -0.137 173.667 174.090 -0.477 0.000 1.274 208 c CA -1.156 54.627 56.329 -0.908 0.000 1.806 208 c CB -1.063 40.565 42.510 -1.470 0.000 2.329 208 c HN 0.883 nan 8.230 nan 0.000 0.524 209 N N 2.089 120.536 118.700 -0.422 0.000 2.424 209 N HA 0.623 5.363 4.740 0.000 0.000 0.271 209 N C -0.999 174.360 175.510 -0.253 0.000 0.985 209 N CA -0.483 52.417 53.050 -0.250 0.000 0.921 209 N CB 1.820 40.210 38.487 -0.161 0.000 1.149 209 N HN 0.655 nan 8.380 nan 0.000 0.492 210 V N 0.868 120.656 119.914 -0.209 0.000 2.495 210 V HA 0.865 4.985 4.120 0.000 0.000 0.298 210 V C -0.309 175.700 176.094 -0.141 0.000 1.031 210 V CA -0.854 61.329 62.300 -0.194 0.000 0.871 210 V CB 1.429 33.124 31.823 -0.215 0.000 0.988 210 V HN 0.787 nan 8.190 nan 0.000 0.432 211 A N 2.615 125.360 122.820 -0.125 0.000 2.371 211 A HA 0.729 5.049 4.320 0.000 0.000 0.311 211 A C -0.832 176.721 177.584 -0.052 0.000 1.068 211 A CA -0.503 51.485 52.037 -0.081 0.000 0.744 211 A CB 1.135 20.090 19.000 -0.075 0.000 1.239 211 A HN 0.996 nan 8.150 nan 0.000 0.435 212 H N 4.165 123.147 119.070 -0.147 0.000 2.791 212 H HA 0.279 4.835 4.556 0.000 0.000 0.272 212 H C -2.287 172.987 175.328 -0.091 0.000 1.188 212 H CA -1.886 54.072 56.048 -0.150 0.000 1.436 212 H CB 1.587 31.258 29.762 -0.151 0.000 1.467 212 H HN 0.375 nan 8.280 nan 0.000 0.500 213 P HA -0.199 nan 4.420 nan 0.000 0.216 213 P C 1.444 178.561 177.300 -0.305 0.000 1.157 213 P CA 2.059 65.022 63.100 -0.228 0.000 0.880 213 P CB 0.198 31.793 31.700 -0.176 0.000 0.791 214 A N -0.195 122.310 122.820 -0.525 0.000 1.978 214 A HA -0.194 4.127 4.320 0.000 0.000 0.220 214 A C 2.155 179.583 177.584 -0.260 0.000 1.170 214 A CA 2.410 54.203 52.037 -0.406 0.000 0.636 214 A CB -1.404 17.326 19.000 -0.449 0.000 0.810 214 A HN 0.385 nan 8.150 nan 0.000 0.448 215 S N -2.484 113.049 115.700 -0.278 0.000 2.539 215 S HA 0.279 4.749 4.470 0.000 0.000 0.221 215 S C 0.589 175.183 174.600 -0.010 0.000 0.987 215 S CA 0.746 58.947 58.200 0.001 0.000 0.929 215 S CB -0.201 63.147 63.200 0.247 0.000 0.832 215 S HN 0.780 nan 8.310 nan 0.000 0.492 216 S N 0.926 116.585 115.700 -0.068 0.000 3.641 216 S HA -0.133 4.338 4.470 0.000 0.000 0.346 216 S C 0.108 174.698 174.600 -0.016 0.000 1.074 216 S CA 1.053 59.226 58.200 -0.045 0.000 1.026 216 S CB -2.325 60.856 63.200 -0.033 0.000 0.908 216 S HN 0.782 nan 8.310 nan 0.000 0.479 217 T N 1.860 116.417 114.554 0.005 0.000 2.895 217 T HA 0.597 4.948 4.350 0.000 0.000 0.283 217 T C -0.066 174.629 174.700 -0.008 0.000 1.014 217 T CA -0.600 61.508 62.100 0.014 0.000 1.037 217 T CB 1.594 70.491 68.868 0.049 0.000 1.006 217 T HN 0.184 nan 8.240 nan 0.000 0.468 218 K N 1.619 122.003 120.400 -0.026 0.000 2.468 218 K HA 0.711 5.031 4.320 0.000 0.000 0.252 218 K C -1.568 174.998 176.600 -0.056 0.000 0.932 218 K CA -0.789 55.470 56.287 -0.047 0.000 0.794 218 K CB 2.538 35.012 32.500 -0.044 0.000 1.241 218 K HN 0.281 nan 8.250 nan 0.000 0.428 219 V N 2.011 121.876 119.914 -0.081 0.000 2.709 219 V HA 0.328 4.449 4.120 0.000 0.000 0.308 219 V C -1.187 174.845 176.094 -0.104 0.000 1.062 219 V CA -0.916 61.331 62.300 -0.088 0.000 0.901 219 V CB 2.182 33.939 31.823 -0.111 0.000 1.003 219 V HN 0.732 nan 8.190 nan 0.000 0.425 220 D N 3.367 123.717 120.400 -0.082 0.000 2.462 220 D HA 0.356 4.996 4.640 0.000 0.000 0.245 220 D C -0.595 175.666 176.300 -0.064 0.000 1.122 220 D CA -0.579 53.370 54.000 -0.084 0.000 0.864 220 D CB 2.363 43.132 40.800 -0.053 0.000 1.098 220 D HN 0.317 nan 8.370 nan 0.000 0.541 221 K N 2.059 122.407 120.400 -0.088 0.000 2.316 221 K HA 0.179 4.500 4.320 0.000 0.000 0.267 221 K C -0.344 176.260 176.600 0.007 0.000 1.025 221 K CA -0.676 55.587 56.287 -0.040 0.000 0.896 221 K CB 0.954 33.420 32.500 -0.056 0.000 1.124 221 K HN 0.105 nan 8.250 nan 0.000 0.451 222 K N 5.479 125.912 120.400 0.056 0.000 2.298 222 K HA 0.173 4.493 4.320 0.000 0.000 0.280 222 K C -0.109 176.590 176.600 0.165 0.000 1.032 222 K CA -0.557 55.800 56.287 0.117 0.000 0.958 222 K CB 0.490 33.057 32.500 0.112 0.000 0.978 222 K HN 0.462 nan 8.250 nan 0.000 0.472 227 P HA 0.198 nan 4.420 nan 0.000 0.266 227 P C -0.007 177.393 177.300 0.166 0.000 1.193 227 P CA -0.118 63.122 63.100 0.233 0.000 0.770 227 P CB 0.403 32.072 31.700 -0.051 0.000 0.836 228 R N 0.000 120.600 120.500 0.167 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.165 56.100 0.108 0.000 0.921 228 R CB 0.000 30.359 30.300 0.098 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535