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 3cfk_1_K DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGE DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPK 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 0.000 176.582 176.600 -0.029 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 V N 2.299 122.150 119.914 -0.104 0.000 2.583 2 V HA 0.297 4.416 4.120 -0.001 0.000 0.287 2 V C -0.278 175.794 176.094 -0.036 0.000 1.051 2 V CA 0.217 62.430 62.300 -0.144 0.000 1.010 2 V CB 0.959 32.376 31.823 -0.676 0.000 0.988 2 V HN 0.498 nan 8.190 nan 0.000 0.478 3 K N 5.113 125.537 120.400 0.041 0.000 2.427 3 K HA 0.684 5.003 4.320 -0.001 0.000 0.252 3 K C -1.394 175.254 176.600 0.080 0.000 0.931 3 K CA -0.588 55.728 56.287 0.048 0.000 0.793 3 K CB 2.274 34.784 32.500 0.018 0.000 1.211 3 K HN 0.461 nan 8.250 nan 0.000 0.426 4 L N 4.625 125.895 121.223 0.079 0.000 2.462 4 L HA 0.360 4.699 4.340 -0.001 0.000 0.255 4 L C -1.024 175.878 176.870 0.053 0.000 1.076 4 L CA -0.508 54.373 54.840 0.069 0.000 0.920 4 L CB 0.747 42.859 42.059 0.087 0.000 1.214 4 L HN 0.430 nan 8.230 nan 0.000 0.472 5 L N 2.524 123.761 121.223 0.022 0.000 2.261 5 L HA 0.324 4.664 4.340 -0.001 0.000 0.289 5 L C 0.210 177.102 176.870 0.037 0.000 1.059 5 L CA -0.377 54.482 54.840 0.031 0.000 0.816 5 L CB 1.023 43.089 42.059 0.010 0.000 1.191 5 L HN 0.509 nan 8.230 nan 0.000 0.431 6 E N 2.153 122.398 120.200 0.077 0.000 2.349 6 E HA 0.485 4.835 4.350 -0.001 0.000 0.265 6 E C -0.267 176.387 176.600 0.090 0.000 1.064 6 E CA -0.126 56.346 56.400 0.120 0.000 0.886 6 E CB 1.546 31.358 29.700 0.187 0.000 1.036 6 E HN 0.656 nan 8.360 nan 0.000 0.413 7 S N -0.299 115.458 115.700 0.095 0.000 2.643 7 S HA 0.713 5.182 4.470 -0.001 0.000 0.270 7 S C 0.464 175.083 174.600 0.032 0.000 1.166 7 S CA -0.416 57.813 58.200 0.049 0.000 0.815 7 S CB 1.486 64.704 63.200 0.030 0.000 1.139 7 S HN 0.939 nan 8.310 nan 0.000 0.472 8 G N -0.668 108.127 108.800 -0.008 0.000 2.184 8 G HA2 0.102 4.061 3.960 -0.001 0.000 0.206 8 G HA3 0.102 4.061 3.960 -0.001 0.000 0.206 8 G C 0.650 175.501 174.900 -0.082 0.000 0.995 8 G CA 0.176 45.250 45.100 -0.043 0.000 0.651 8 G HN 1.509 nan 8.290 nan 0.000 0.511 9 G N -0.719 108.038 108.800 -0.072 0.000 2.563 9 G HA2 0.842 4.801 3.960 -0.001 0.000 0.283 9 G HA3 0.842 4.801 3.960 -0.001 0.000 0.283 9 G C 0.722 175.575 174.900 -0.079 0.000 1.309 9 G CA 0.963 46.010 45.100 -0.089 0.000 1.022 9 G HN 1.843 nan 8.290 nan 0.000 0.501 10 G N -1.830 106.923 108.800 -0.079 0.000 2.278 10 G HA2 0.258 4.218 3.960 -0.001 0.000 0.265 10 G HA3 0.258 4.218 3.960 -0.001 0.000 0.265 10 G C -1.222 173.636 174.900 -0.070 0.000 1.329 10 G CA -0.463 44.588 45.100 -0.081 0.000 1.017 10 G HN 0.983 nan 8.290 nan 0.000 0.472 11 L N 1.272 122.461 121.223 -0.056 0.000 2.331 11 L HA 0.684 5.024 4.340 -0.001 0.000 0.278 11 L C 0.752 177.617 176.870 -0.009 0.000 1.106 11 L CA 0.731 55.559 54.840 -0.020 0.000 0.824 11 L CB 0.868 42.939 42.059 0.019 0.000 1.142 11 L HN 1.395 nan 8.230 nan 0.000 0.443 12 A N 4.650 127.473 122.820 0.005 0.000 2.401 12 A HA 0.619 4.938 4.320 -0.001 0.000 0.310 12 A C -0.952 176.650 177.584 0.031 0.000 1.075 12 A CA -0.654 51.383 52.037 0.000 0.000 0.746 12 A CB 1.243 20.224 19.000 -0.030 0.000 1.277 12 A HN 0.673 nan 8.150 nan 0.000 0.425 13 Q N 0.989 120.803 119.800 0.024 0.000 2.259 13 Q HA 0.365 4.705 4.340 -0.001 0.000 0.246 13 Q C -2.329 173.688 176.000 0.029 0.000 0.920 13 Q CA -1.710 54.113 55.803 0.035 0.000 0.895 13 Q CB 0.829 29.582 28.738 0.025 0.000 1.220 13 Q HN 0.427 nan 8.270 nan 0.000 0.439 14 P HA -0.056 nan 4.420 nan 0.000 0.265 14 P C 0.406 177.720 177.300 0.022 0.000 1.193 14 P CA 1.041 64.162 63.100 0.035 0.000 0.765 14 P CB 0.509 32.232 31.700 0.038 0.000 0.823 15 G N 1.695 110.507 108.800 0.021 0.000 2.320 15 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.242 15 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.242 15 G C 0.675 175.575 174.900 0.001 0.000 1.033 15 G CA -0.043 45.064 45.100 0.012 0.000 0.620 15 G HN 0.897 nan 8.290 nan 0.000 0.517 16 G N 0.172 108.970 108.800 -0.004 0.000 2.599 16 G HA2 0.643 4.602 3.960 -0.001 0.000 0.264 16 G HA3 0.643 4.602 3.960 -0.001 0.000 0.264 16 G C 0.434 175.311 174.900 -0.038 0.000 1.200 16 G CA 1.149 46.237 45.100 -0.020 0.000 0.896 16 G HN 1.666 nan 8.290 nan 0.000 0.536 17 S N -1.391 114.274 115.700 -0.058 0.000 2.704 17 S HA 0.823 5.292 4.470 -0.001 0.000 0.305 17 S C -0.995 173.534 174.600 -0.118 0.000 1.107 17 S CA -0.764 57.380 58.200 -0.092 0.000 0.993 17 S CB 1.978 65.125 63.200 -0.088 0.000 1.110 17 S HN 0.831 nan 8.310 nan 0.000 0.534 18 L N 0.374 121.494 121.223 -0.172 0.000 2.591 18 L HA 0.578 4.917 4.340 -0.001 0.000 0.257 18 L C -1.393 175.328 176.870 -0.249 0.000 0.935 18 L CA -0.291 54.430 54.840 -0.197 0.000 0.873 18 L CB 2.227 44.150 42.059 -0.227 0.000 1.397 18 L HN 0.985 nan 8.230 nan 0.000 0.414 19 K N 4.789 125.067 120.400 -0.204 0.000 2.425 19 K HA 0.652 4.971 4.320 -0.001 0.000 0.259 19 K C -1.469 175.030 176.600 -0.167 0.000 0.978 19 K CA -0.505 55.665 56.287 -0.195 0.000 0.883 19 K CB 0.794 33.211 32.500 -0.138 0.000 1.110 19 K HN 0.650 nan 8.250 nan 0.000 0.436 20 L N 2.669 123.741 121.223 -0.253 0.000 2.399 20 L HA 0.442 4.781 4.340 -0.001 0.000 0.266 20 L C 0.261 177.168 176.870 0.062 0.000 1.114 20 L CA -0.521 54.213 54.840 -0.176 0.000 0.804 20 L CB 1.543 43.351 42.059 -0.419 0.000 1.146 20 L HN 0.775 nan 8.230 nan 0.000 0.451 21 S N 0.492 116.313 115.700 0.201 0.000 2.618 21 S HA 0.657 5.126 4.470 -0.001 0.000 0.277 21 S C -1.173 173.561 174.600 0.222 0.000 1.138 21 S CA -0.844 57.528 58.200 0.287 0.000 0.844 21 S CB 2.039 65.435 63.200 0.327 0.000 1.127 21 S HN 0.769 nan 8.310 nan 0.000 0.474 22 c N 1.802 120.429 118.600 0.045 0.000 2.716 22 c HA 0.828 5.398 4.570 -0.001 0.000 0.366 22 c C -0.291 173.699 174.090 -0.166 0.000 1.073 22 c CA 0.279 56.593 56.329 -0.026 0.000 1.260 22 c CB 0.042 42.498 42.510 -0.091 0.000 1.755 22 c HN 1.382 nan 8.230 nan 0.000 0.475 23 A N 4.336 127.074 122.820 -0.136 0.000 2.304 23 A HA 0.921 5.240 4.320 -0.001 0.000 0.323 23 A C -0.071 177.397 177.584 -0.193 0.000 1.195 23 A CA 0.131 52.041 52.037 -0.210 0.000 0.826 23 A CB 1.060 19.972 19.000 -0.146 0.000 1.184 23 A HN 2.000 nan 8.150 nan 0.000 0.496 24 A N 1.816 124.442 122.820 -0.323 0.000 2.350 24 A HA 0.889 5.209 4.320 -0.001 0.000 0.324 24 A C 0.110 177.499 177.584 -0.325 0.000 1.118 24 A CA 0.111 51.997 52.037 -0.250 0.000 0.783 24 A CB 1.076 19.932 19.000 -0.240 0.000 1.236 24 A HN 2.096 nan 8.150 nan 0.000 0.457 25 S N -0.152 115.417 115.700 -0.219 0.000 2.638 25 S HA 0.763 5.232 4.470 -0.001 0.000 0.274 25 S C 0.481 175.011 174.600 -0.118 0.000 1.157 25 S CA 0.111 58.180 58.200 -0.219 0.000 0.826 25 S CB 1.112 64.236 63.200 -0.127 0.000 1.139 25 S HN 2.633 nan 8.310 nan 0.000 0.474 26 G N -0.039 108.707 108.800 -0.090 0.000 2.159 26 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.256 26 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.256 26 G C -0.207 174.776 174.900 0.138 0.000 0.977 26 G CA 0.647 45.759 45.100 0.021 0.000 0.652 26 G HN 1.971 nan 8.290 nan 0.000 0.531 27 F N -2.339 117.573 119.950 -0.063 0.000 2.741 27 F HA 0.692 5.219 4.527 -0.001 0.000 0.313 27 F C -0.783 175.069 175.800 0.086 0.000 1.153 27 F CA -1.833 56.152 58.000 -0.025 0.000 0.931 27 F CB 0.671 39.569 39.000 -0.169 0.000 1.335 27 F HN -0.098 nan 8.300 nan 0.000 0.460 28 D N 1.911 122.482 120.400 0.286 0.000 2.545 28 D HA 0.058 4.698 4.640 -0.001 0.000 0.227 28 D C 0.968 177.459 176.300 0.318 0.000 1.150 28 D CA -0.056 54.072 54.000 0.213 0.000 1.046 28 D CB -0.492 40.437 40.800 0.214 0.000 1.098 28 D HN 0.558 nan 8.370 nan 0.000 0.502 29 F N 2.985 122.841 119.950 -0.158 0.000 2.115 29 F HA -0.272 4.254 4.527 -0.001 0.000 0.300 29 F C 1.998 177.857 175.800 0.098 0.000 1.092 29 F CA 1.594 59.533 58.000 -0.101 0.000 1.245 29 F CB 0.144 38.931 39.000 -0.356 0.000 0.995 29 F HN 0.249 nan 8.300 nan 0.000 0.481 30 R N -0.213 120.368 120.500 0.135 0.000 2.185 30 R HA -0.196 4.143 4.340 -0.001 0.000 0.247 30 R C 2.134 178.390 176.300 -0.074 0.000 1.159 30 R CA 1.811 57.923 56.100 0.020 0.000 0.988 30 R CB -0.339 29.988 30.300 0.045 0.000 0.871 30 R HN 0.381 nan 8.270 nan 0.000 0.458 31 R N -1.393 119.090 120.500 -0.029 0.000 2.280 31 R HA 0.078 4.417 4.340 -0.001 0.000 0.195 31 R C -0.158 175.987 176.300 -0.259 0.000 0.935 31 R CA 0.169 56.175 56.100 -0.156 0.000 1.033 31 R CB 0.394 30.568 30.300 -0.210 0.000 0.964 31 R HN 0.094 nan 8.270 nan 0.000 0.489 32 Y N -0.773 119.486 120.300 -0.069 0.000 2.361 32 Y HA 0.153 4.702 4.550 -0.001 0.000 0.332 32 Y C 0.044 175.891 175.900 -0.088 0.000 1.101 32 Y CA -1.186 56.914 58.100 -0.000 0.000 1.137 32 Y CB 0.674 39.181 38.460 0.078 0.000 1.207 32 Y HN -0.098 nan 8.280 nan 0.000 0.463 33 W N 3.896 125.174 121.300 -0.035 0.000 2.170 33 W HA 0.365 5.024 4.660 -0.001 0.000 0.336 33 W C -0.434 176.063 176.519 -0.036 0.000 1.283 33 W CA -0.293 57.004 57.345 -0.080 0.000 1.224 33 W CB 0.333 29.755 29.460 -0.064 0.000 1.132 33 W HN 0.148 nan 8.180 nan 0.000 0.571 34 M N 1.769 121.436 119.600 0.113 0.000 2.591 34 M HA 0.472 4.951 4.480 -0.001 0.000 0.306 34 M C -0.469 175.847 176.300 0.027 0.000 1.190 34 M CA -0.802 54.500 55.300 0.004 0.000 0.889 34 M CB 1.877 34.414 32.600 -0.105 0.000 1.728 34 M HN 0.271 nan 8.290 nan 0.000 0.458 35 T N 0.335 114.833 114.554 -0.093 0.000 2.903 35 T HA 0.620 4.970 4.350 -0.001 0.000 0.299 35 T C -1.563 172.986 174.700 -0.251 0.000 1.093 35 T CA -0.486 61.581 62.100 -0.055 0.000 1.002 35 T CB 1.436 70.340 68.868 0.059 0.000 1.127 35 T HN 0.552 nan 8.240 nan 0.000 0.488 36 W N 1.193 122.446 121.300 -0.078 0.000 2.573 36 W HA 0.707 5.367 4.660 -0.001 0.000 0.326 36 W C -0.804 175.699 176.519 -0.027 0.000 1.049 36 W CA -0.516 56.824 57.345 -0.009 0.000 1.220 36 W CB 1.494 30.994 29.460 0.067 0.000 1.373 36 W HN 0.372 nan 8.180 nan 0.000 0.507 37 V N 3.387 123.517 119.914 0.360 0.000 3.007 37 V HA 0.651 4.770 4.120 -0.001 0.000 0.311 37 V C -0.396 175.933 176.094 0.392 0.000 1.120 37 V CA -1.369 61.134 62.300 0.337 0.000 0.980 37 V CB 2.127 34.148 31.823 0.329 0.000 1.033 37 V HN 0.603 nan 8.190 nan 0.000 0.429 38 R N 2.340 122.978 120.500 0.231 0.000 2.837 38 R HA 0.808 5.147 4.340 -0.001 0.000 0.271 38 R C -1.301 175.061 176.300 0.103 0.000 0.993 38 R CA -0.916 55.164 56.100 -0.033 0.000 0.931 38 R CB 2.404 32.349 30.300 -0.593 0.000 1.206 38 R HN 0.649 nan 8.270 nan 0.000 0.474 39 Q N 1.863 121.690 119.800 0.046 0.000 2.350 39 Q HA 0.436 4.776 4.340 -0.001 0.000 0.255 39 Q C -1.251 174.773 176.000 0.041 0.000 0.951 39 Q CA -0.521 55.358 55.803 0.126 0.000 0.751 39 Q CB 2.095 31.015 28.738 0.303 0.000 1.296 39 Q HN 0.851 nan 8.270 nan 0.000 0.453 40 A N 4.527 127.369 122.820 0.036 0.000 2.448 40 A HA 0.436 4.755 4.320 -0.001 0.000 0.239 40 A C -2.269 175.355 177.584 0.067 0.000 1.080 40 A CA -0.895 51.170 52.037 0.047 0.000 0.779 40 A CB -0.235 18.800 19.000 0.057 0.000 1.026 40 A HN 0.560 nan 8.150 nan 0.000 0.499 41 P HA 0.235 nan 4.420 nan 0.000 0.263 41 P C 0.887 178.237 177.300 0.083 0.000 1.195 41 P CA 1.806 64.956 63.100 0.083 0.000 0.762 41 P CB 0.425 32.186 31.700 0.102 0.000 0.799 42 G N 1.857 110.704 108.800 0.079 0.000 2.168 42 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.257 42 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.257 42 G C 0.162 175.099 174.900 0.062 0.000 0.997 42 G CA 0.293 45.435 45.100 0.070 0.000 0.708 42 G HN 0.545 nan 8.290 nan 0.000 0.520 43 K N -0.951 119.488 120.400 0.065 0.000 2.261 43 K HA 0.663 4.982 4.320 -0.001 0.000 0.242 43 K C 0.944 177.583 176.600 0.064 0.000 1.083 43 K CA -0.486 55.837 56.287 0.060 0.000 0.880 43 K CB 1.327 33.864 32.500 0.062 0.000 1.353 43 K HN 0.226 nan 8.250 nan 0.000 0.486 44 G N 0.306 109.144 108.800 0.062 0.000 2.543 44 G HA2 0.410 4.369 3.960 -0.001 0.000 0.290 44 G HA3 0.410 4.369 3.960 -0.001 0.000 0.290 44 G C -0.479 174.479 174.900 0.096 0.000 1.310 44 G CA -0.738 44.401 45.100 0.066 0.000 1.025 44 G HN 0.314 nan 8.290 nan 0.000 0.502 45 L N -0.372 120.917 121.223 0.110 0.000 2.395 45 L HA 0.421 4.760 4.340 -0.001 0.000 0.269 45 L C 0.306 177.284 176.870 0.180 0.000 1.133 45 L CA -0.119 54.825 54.840 0.173 0.000 0.812 45 L CB 1.280 43.458 42.059 0.198 0.000 1.125 45 L HN 0.540 nan 8.230 nan 0.000 0.452 46 E N 1.782 122.108 120.200 0.210 0.000 2.255 46 E HA 0.129 4.479 4.350 -0.001 0.000 0.256 46 E C -1.553 175.216 176.600 0.281 0.000 0.887 46 E CA -0.743 55.781 56.400 0.207 0.000 0.782 46 E CB 1.063 30.840 29.700 0.127 0.000 1.214 46 E HN 0.445 nan 8.360 nan 0.000 0.417 47 W N 6.590 127.965 121.300 0.125 0.000 2.308 47 W HA 0.163 4.822 4.660 -0.001 0.000 0.324 47 W C -0.042 176.564 176.519 0.145 0.000 1.387 47 W CA 0.143 57.570 57.345 0.138 0.000 1.250 47 W CB 0.442 29.966 29.460 0.108 0.000 1.257 47 W HN 0.672 nan 8.180 nan 0.000 0.554 48 I N 4.343 124.734 120.570 -0.298 0.000 2.512 48 I HA 0.349 4.518 4.170 -0.001 0.000 0.247 48 I C 1.465 177.160 176.117 -0.704 0.000 1.094 48 I CA 0.905 62.047 61.300 -0.262 0.000 1.427 48 I CB -0.402 37.668 38.000 0.117 0.000 1.149 48 I HN 0.545 nan 8.210 nan 0.000 0.438 49 G N 0.530 108.658 108.800 -1.119 0.000 2.342 49 G HA2 0.448 4.408 3.960 -0.001 0.000 0.297 49 G HA3 0.448 4.408 3.960 -0.001 0.000 0.297 49 G C -1.930 172.649 174.900 -0.534 0.000 1.313 49 G CA -0.545 43.864 45.100 -1.151 0.000 0.830 49 G HN 0.231 nan 8.290 nan 0.000 0.506 50 E N -1.236 118.870 120.200 -0.157 0.000 2.390 50 E HA 0.766 5.115 4.350 -0.001 0.000 0.277 50 E C -1.144 175.503 176.600 0.077 0.000 0.939 50 E CA -0.944 55.557 56.400 0.169 0.000 0.769 50 E CB 2.741 32.781 29.700 0.568 0.000 1.251 50 E HN 0.692 nan 8.360 nan 0.000 0.450 51 I N 0.574 121.167 120.570 0.039 0.000 3.660 51 I HA 0.406 4.576 4.170 -0.001 0.000 0.287 51 I C -2.152 173.683 176.117 -0.470 0.000 1.142 51 I CA -2.617 58.584 61.300 -0.164 0.000 1.121 51 I CB 2.466 40.404 38.000 -0.103 0.000 1.373 51 I HN 0.376 nan 8.210 nan 0.000 0.473 52 P HA -0.032 nan 4.420 nan 0.000 0.215 52 P C -0.062 177.078 177.300 -0.267 0.000 1.157 52 P CA 1.205 64.066 63.100 -0.398 0.000 0.856 52 P CB -0.034 31.477 31.700 -0.315 0.000 0.786 53 D N -2.437 117.808 120.400 -0.259 0.000 2.340 53 D HA 0.075 4.714 4.640 -0.001 0.000 0.217 53 D C -0.139 176.079 176.300 -0.137 0.000 1.081 53 D CA -0.141 53.765 54.000 -0.156 0.000 0.842 53 D CB -0.662 40.064 40.800 -0.122 0.000 0.934 53 D HN -0.166 nan 8.370 nan 0.000 0.511 54 S N -0.794 114.793 115.700 -0.188 0.000 3.787 54 S HA -0.193 4.277 4.470 -0.001 0.000 0.321 54 S C 0.960 175.499 174.600 -0.101 0.000 1.119 54 S CA 0.619 58.740 58.200 -0.131 0.000 0.918 54 S CB -1.610 61.558 63.200 -0.053 0.000 0.913 54 S HN 0.545 nan 8.310 nan 0.000 0.506 55 R N -0.038 120.381 120.500 -0.135 0.000 2.279 55 R HA 0.140 4.480 4.340 -0.001 0.000 0.195 55 R C -0.001 176.268 176.300 -0.052 0.000 0.905 55 R CA 0.531 56.588 56.100 -0.073 0.000 1.044 55 R CB 0.480 30.742 30.300 -0.064 0.000 1.056 55 R HN 0.302 nan 8.270 nan 0.000 0.535 56 T N 1.955 116.438 114.554 -0.119 0.000 2.788 56 T HA 0.491 4.841 4.350 -0.001 0.000 0.296 56 T C -0.311 174.344 174.700 -0.076 0.000 1.009 56 T CA -0.284 61.796 62.100 -0.033 0.000 0.949 56 T CB 1.255 70.159 68.868 0.060 0.000 0.946 56 T HN 0.021 nan 8.240 nan 0.000 0.453 57 I N 4.086 124.654 120.570 -0.004 0.000 2.448 57 I HA 0.336 4.505 4.170 -0.001 0.000 0.281 57 I C -0.390 175.670 176.117 -0.095 0.000 1.027 57 I CA -0.910 60.336 61.300 -0.091 0.000 1.111 57 I CB 1.171 39.121 38.000 -0.084 0.000 1.236 57 I HN 0.434 nan 8.210 nan 0.000 0.452 58 N N 5.525 124.197 118.700 -0.047 0.000 2.473 58 N HA 0.520 5.259 4.740 -0.001 0.000 0.291 58 N C -1.210 174.160 175.510 -0.232 0.000 1.083 58 N CA -0.301 52.805 53.050 0.094 0.000 0.951 58 N CB 2.014 40.777 38.487 0.460 0.000 1.164 58 N HN 0.334 nan 8.380 nan 0.000 0.480 59 Y N -0.085 120.279 120.300 0.107 0.000 2.570 59 Y HA 0.367 4.916 4.550 -0.001 0.000 0.345 59 Y C 0.614 176.550 175.900 0.060 0.000 1.014 59 Y CA -0.868 57.193 58.100 -0.064 0.000 1.063 59 Y CB 1.444 39.904 38.460 -0.000 0.000 1.272 59 Y HN 0.278 nan 8.280 nan 0.000 0.477 60 M N 4.342 124.029 119.600 0.145 0.000 2.269 60 M HA 0.083 4.563 4.480 -0.001 0.000 0.350 60 M C -1.643 174.765 176.300 0.180 0.000 1.429 60 M CA -1.251 54.212 55.300 0.270 0.000 1.063 60 M CB 0.922 33.634 32.600 0.185 0.000 1.841 60 M HN 0.417 nan 8.290 nan 0.000 0.455 61 P HA -0.221 nan 4.420 nan 0.000 0.217 61 P C 1.440 178.769 177.300 0.048 0.000 1.158 61 P CA 1.697 64.866 63.100 0.115 0.000 0.887 61 P CB 0.004 31.766 31.700 0.104 0.000 0.792 62 S N -0.950 114.770 115.700 0.035 0.000 2.380 62 S HA -0.179 4.290 4.470 -0.001 0.000 0.229 62 S C 1.531 176.090 174.600 -0.069 0.000 1.043 62 S CA 1.431 59.625 58.200 -0.010 0.000 1.038 62 S CB -1.041 62.156 63.200 -0.004 0.000 0.872 62 S HN 0.062 nan 8.310 nan 0.000 0.456 63 L N 0.809 121.964 121.223 -0.114 0.000 2.628 63 L HA 0.334 4.674 4.340 -0.001 0.000 0.229 63 L C 2.115 178.850 176.870 -0.226 0.000 1.137 63 L CA 0.018 54.700 54.840 -0.264 0.000 0.909 63 L CB -0.166 41.603 42.059 -0.483 0.000 1.137 63 L HN 0.261 nan 8.230 nan 0.000 0.470 64 K N 1.506 121.811 120.400 -0.159 0.000 2.074 64 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 64 K C 0.506 176.886 176.600 -0.367 0.000 1.048 64 K CA 1.994 58.106 56.287 -0.292 0.000 0.926 64 K CB 0.081 32.508 32.500 -0.121 0.000 0.713 64 K HN 0.411 nan 8.250 nan 0.000 0.444 65 D N -0.741 119.549 120.400 -0.185 0.000 3.035 65 D HA 0.043 4.682 4.640 -0.001 0.000 0.290 65 D C 0.278 176.542 176.300 -0.060 0.000 1.360 65 D CA -0.358 53.567 54.000 -0.126 0.000 0.862 65 D CB 0.514 41.268 40.800 -0.077 0.000 1.078 65 D HN 0.492 nan 8.370 nan 0.000 0.487 66 K N -1.769 118.619 120.400 -0.021 0.000 2.479 66 K HA 0.110 4.430 4.320 -0.001 0.000 0.175 66 K C -0.730 176.040 176.600 0.283 0.000 1.873 66 K CA -0.357 55.993 56.287 0.104 0.000 1.147 66 K CB 0.156 32.736 32.500 0.132 0.000 1.777 66 K HN -0.092 nan 8.250 nan 0.000 0.558 67 F N 2.637 122.509 119.950 -0.130 0.000 2.420 67 F HA 0.541 5.068 4.527 -0.001 0.000 0.342 67 F C -0.008 175.740 175.800 -0.087 0.000 1.113 67 F CA -1.648 56.296 58.000 -0.092 0.000 1.059 67 F CB 1.253 40.245 39.000 -0.013 0.000 1.128 67 F HN -0.060 nan 8.300 nan 0.000 0.475 68 I N 5.033 125.664 120.570 0.102 0.000 2.418 68 I HA 0.381 4.550 4.170 -0.001 0.000 0.287 68 I C -0.556 175.674 176.117 0.189 0.000 1.008 68 I CA -0.434 60.966 61.300 0.166 0.000 1.104 68 I CB 1.648 39.682 38.000 0.058 0.000 1.264 68 I HN 0.357 nan 8.210 nan 0.000 0.438 69 I N 5.762 126.524 120.570 0.320 0.000 2.385 69 I HA 0.428 4.597 4.170 -0.001 0.000 0.294 69 I C 0.247 176.488 176.117 0.205 0.000 0.988 69 I CA 0.055 61.491 61.300 0.227 0.000 1.265 69 I CB 1.629 39.734 38.000 0.175 0.000 1.388 69 I HN 0.674 nan 8.210 nan 0.000 0.480 70 S N 6.232 122.084 115.700 0.253 0.000 2.671 70 S HA 0.842 5.312 4.470 -0.001 0.000 0.277 70 S C -0.863 173.927 174.600 0.318 0.000 1.165 70 S CA -1.064 57.281 58.200 0.241 0.000 0.822 70 S CB 2.595 65.924 63.200 0.214 0.000 1.150 70 S HN 0.779 nan 8.310 nan 0.000 0.479 71 R N -0.234 120.431 120.500 0.276 0.000 2.739 71 R HA 0.703 5.042 4.340 -0.001 0.000 0.271 71 R C -2.341 174.124 176.300 0.274 0.000 1.010 71 R CA -0.706 55.549 56.100 0.258 0.000 0.897 71 R CB 1.455 31.875 30.300 0.199 0.000 1.236 71 R HN 0.578 nan 8.270 nan 0.000 0.466 72 D N 1.005 121.558 120.400 0.255 0.000 2.420 72 D HA 0.238 4.877 4.640 -0.001 0.000 0.255 72 D C -0.346 176.035 176.300 0.134 0.000 1.185 72 D CA -0.566 53.556 54.000 0.204 0.000 0.904 72 D CB 1.154 42.118 40.800 0.274 0.000 1.102 72 D HN 0.535 nan 8.370 nan 0.000 0.534 73 N N 2.005 120.811 118.700 0.177 0.000 2.289 73 N HA -0.099 4.641 4.740 -0.001 0.000 0.184 73 N C 1.559 177.113 175.510 0.074 0.000 1.016 73 N CA 1.017 54.198 53.050 0.218 0.000 0.872 73 N CB 0.059 38.651 38.487 0.174 0.000 0.973 73 N HN 0.527 nan 8.380 nan 0.000 0.433 74 A N 0.503 123.344 122.820 0.034 0.000 2.066 74 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 74 A C 1.763 179.319 177.584 -0.047 0.000 1.157 74 A CA 1.050 53.086 52.037 -0.003 0.000 0.670 74 A CB -0.015 18.989 19.000 0.006 0.000 0.804 74 A HN 0.162 nan 8.150 nan 0.000 0.453 75 K N -0.210 120.148 120.400 -0.070 0.000 2.399 75 K HA 0.093 4.412 4.320 -0.001 0.000 0.204 75 K C -0.438 175.984 176.600 -0.296 0.000 1.023 75 K CA -0.222 55.991 56.287 -0.124 0.000 1.127 75 K CB 0.248 32.722 32.500 -0.044 0.000 0.856 75 K HN 0.345 nan 8.250 nan 0.000 0.514 76 N N 1.623 120.061 118.700 -0.437 0.000 2.707 76 N HA -0.155 4.584 4.740 -0.001 0.000 0.253 76 N C -1.180 173.519 175.510 -1.352 0.000 0.998 76 N CA 0.967 53.388 53.050 -1.049 0.000 0.751 76 N CB -1.021 37.024 38.487 -0.737 0.000 0.920 76 N HN 0.062 nan 8.380 nan 0.000 0.539 77 S N -0.021 115.108 115.700 -0.952 0.000 2.536 77 S HA 0.692 5.161 4.470 -0.001 0.000 0.287 77 S C -0.368 173.929 174.600 -0.506 0.000 1.101 77 S CA -0.770 57.020 58.200 -0.682 0.000 0.950 77 S CB 2.725 65.615 63.200 -0.516 0.000 1.056 77 S HN 0.294 nan 8.310 nan 0.000 0.481 78 L N 2.873 123.831 121.223 -0.441 0.000 2.346 78 L HA 0.742 5.081 4.340 -0.001 0.000 0.274 78 L C -1.980 174.730 176.870 -0.267 0.000 1.007 78 L CA -0.292 54.442 54.840 -0.177 0.000 0.818 78 L CB 0.956 43.018 42.059 0.006 0.000 1.284 78 L HN 0.657 nan 8.230 nan 0.000 0.424 79 Y N 4.409 124.949 120.300 0.400 0.000 2.499 79 Y HA 0.725 5.275 4.550 -0.001 0.000 0.347 79 Y C -0.969 175.041 175.900 0.184 0.000 0.987 79 Y CA -0.948 57.324 58.100 0.286 0.000 1.044 79 Y CB 2.010 40.534 38.460 0.107 0.000 1.245 79 Y HN 0.508 nan 8.280 nan 0.000 0.461 80 L N 2.608 123.778 121.223 -0.088 0.000 2.441 80 L HA 0.507 4.847 4.340 -0.001 0.000 0.270 80 L C -1.043 175.548 176.870 -0.465 0.000 0.973 80 L CA -0.458 54.043 54.840 -0.565 0.000 0.842 80 L CB 1.757 42.851 42.059 -1.608 0.000 1.239 80 L HN 0.751 nan 8.230 nan 0.000 0.406 81 Q N 3.678 123.284 119.800 -0.324 0.000 2.214 81 Q HA 0.868 5.208 4.340 -0.001 0.000 0.251 81 Q C -1.691 174.045 176.000 -0.441 0.000 0.936 81 Q CA -0.643 54.974 55.803 -0.309 0.000 0.894 81 Q CB 1.555 30.193 28.738 -0.166 0.000 1.252 81 Q HN 0.768 nan 8.270 nan 0.000 0.448 82 L N 2.052 123.296 121.223 0.035 0.000 2.666 82 L HA 0.486 4.826 4.340 -0.001 0.000 0.259 82 L C -1.121 175.785 176.870 0.059 0.000 0.919 82 L CA -0.501 54.370 54.840 0.052 0.000 0.927 82 L CB 2.102 44.172 42.059 0.019 0.000 1.423 82 L HN 0.653 nan 8.230 nan 0.000 0.426 83 R N 0.086 120.634 120.500 0.081 0.000 2.912 83 R HA 0.417 4.757 4.340 -0.001 0.000 0.262 83 R C 0.906 177.260 176.300 0.092 0.000 1.057 83 R CA -0.222 55.923 56.100 0.075 0.000 0.981 83 R CB 1.955 32.295 30.300 0.067 0.000 1.201 83 R HN 0.719 nan 8.270 nan 0.000 0.484 84 S N 0.188 115.940 115.700 0.086 0.000 2.400 84 S HA -0.176 4.293 4.470 -0.001 0.000 0.232 84 S C 1.157 175.820 174.600 0.105 0.000 1.025 84 S CA 1.454 59.714 58.200 0.099 0.000 0.993 84 S CB -0.148 63.106 63.200 0.091 0.000 0.808 84 S HN 0.637 nan 8.310 nan 0.000 0.478 85 E N 1.086 121.342 120.200 0.094 0.000 2.265 85 E HA -0.119 4.230 4.350 -0.001 0.000 0.196 85 E C 1.110 177.785 176.600 0.125 0.000 0.996 85 E CA 1.188 57.644 56.400 0.094 0.000 0.832 85 E CB -0.157 29.587 29.700 0.073 0.000 0.756 85 E HN 0.671 nan 8.360 nan 0.000 0.491 86 D N 0.445 120.943 120.400 0.162 0.000 2.355 86 D HA -0.002 4.638 4.640 -0.001 0.000 0.218 86 D C 0.066 176.535 176.300 0.281 0.000 1.004 86 D CA 0.309 54.465 54.000 0.260 0.000 0.880 86 D CB 0.190 41.159 40.800 0.281 0.000 0.911 86 D HN -0.071 nan 8.370 nan 0.000 0.528 87 S N 0.689 116.503 115.700 0.190 0.000 2.498 87 S HA 0.429 4.899 4.470 -0.001 0.000 0.281 87 S C 0.310 175.003 174.600 0.154 0.000 1.265 87 S CA -0.290 58.014 58.200 0.174 0.000 1.071 87 S CB 1.042 64.323 63.200 0.136 0.000 0.894 87 S HN 0.355 nan 8.310 nan 0.000 0.491 88 A N 3.234 126.159 122.820 0.176 0.000 2.515 88 A HA 0.559 4.878 4.320 -0.001 0.000 0.292 88 A C -1.585 176.016 177.584 0.029 0.000 1.065 88 A CA -0.859 51.197 52.037 0.030 0.000 0.641 88 A CB 0.553 19.450 19.000 -0.173 0.000 1.306 88 A HN 0.614 nan 8.150 nan 0.000 0.441 89 L N 1.116 122.274 121.223 -0.110 0.000 2.290 89 L HA 0.444 4.784 4.340 -0.001 0.000 0.284 89 L C -1.294 175.311 176.870 -0.441 0.000 1.078 89 L CA -0.220 54.491 54.840 -0.215 0.000 0.815 89 L CB 0.625 42.493 42.059 -0.318 0.000 1.162 89 L HN 0.678 nan 8.230 nan 0.000 0.435 90 Y N 2.998 123.144 120.300 -0.256 0.000 2.331 90 Y HA 0.382 4.931 4.550 -0.001 0.000 0.338 90 Y C -0.628 175.272 175.900 0.001 0.000 0.976 90 Y CA -0.482 57.597 58.100 -0.036 0.000 1.137 90 Y CB 0.934 39.430 38.460 0.060 0.000 1.172 90 Y HN 0.300 nan 8.280 nan 0.000 0.478 91 Y N 1.517 122.089 120.300 0.454 0.000 2.341 91 Y HA 0.381 4.930 4.550 -0.001 0.000 0.337 91 Y C 0.095 176.053 175.900 0.098 0.000 1.014 91 Y CA -1.088 57.201 58.100 0.315 0.000 1.111 91 Y CB 1.156 39.832 38.460 0.359 0.000 1.194 91 Y HN 0.564 nan 8.280 nan 0.000 0.462 92 c N 4.921 123.510 118.600 -0.018 0.000 2.482 92 c HA 0.696 5.266 4.570 -0.001 0.000 0.378 92 c C -0.228 173.673 174.090 -0.316 0.000 1.284 92 c CA -0.297 55.726 56.329 -0.511 0.000 1.826 92 c CB -1.629 40.639 42.510 -0.404 0.000 2.473 92 c HN 0.630 nan 8.230 nan 0.000 0.562 93 V N 7.193 126.834 119.914 -0.455 0.000 2.638 93 V HA 0.500 4.620 4.120 -0.001 0.000 0.306 93 V C -0.166 175.726 176.094 -0.336 0.000 1.052 93 V CA -0.742 61.238 62.300 -0.533 0.000 0.885 93 V CB 1.864 33.090 31.823 -0.994 0.000 0.999 93 V HN 0.859 nan 8.190 nan 0.000 0.424 94 R N 3.757 124.104 120.500 -0.255 0.000 2.308 94 R HA 0.640 4.979 4.340 -0.001 0.000 0.305 94 R C -1.129 175.119 176.300 -0.086 0.000 1.053 94 R CA -0.390 55.614 56.100 -0.161 0.000 0.957 94 R CB 1.129 31.239 30.300 -0.316 0.000 1.022 94 R HN 0.612 nan 8.270 nan 0.000 0.461 95 L N 3.823 125.084 121.223 0.063 0.000 2.265 95 L HA 0.363 4.702 4.340 -0.001 0.000 0.289 95 L C -1.166 175.863 176.870 0.265 0.000 1.033 95 L CA -0.178 54.752 54.840 0.150 0.000 0.814 95 L CB 1.484 43.690 42.059 0.245 0.000 1.203 95 L HN 0.766 nan 8.230 nan 0.000 0.423 96 D N 3.821 124.339 120.400 0.196 0.000 2.313 96 D HA 0.272 4.911 4.640 -0.001 0.000 0.239 96 D C -0.951 175.451 176.300 0.170 0.000 1.142 96 D CA 0.035 54.189 54.000 0.256 0.000 0.847 96 D CB 0.482 41.392 40.800 0.183 0.000 1.082 96 D HN 0.333 nan 8.370 nan 0.000 0.480 97 F N 2.257 122.188 119.950 -0.031 0.000 2.403 97 F HA 0.445 4.971 4.527 -0.001 0.000 0.326 97 F C -0.028 175.719 175.800 -0.089 0.000 1.081 97 F CA -0.430 57.481 58.000 -0.147 0.000 1.041 97 F CB 1.562 40.416 39.000 -0.242 0.000 1.234 97 F HN 0.208 nan 8.300 nan 0.000 0.503 98 D N 2.234 122.601 120.400 -0.056 0.000 2.349 98 D HA 0.027 4.667 4.640 -0.001 0.000 0.224 98 D C -0.874 175.385 176.300 -0.069 0.000 1.323 98 D CA -0.155 53.838 54.000 -0.012 0.000 0.917 98 D CB 0.733 41.520 40.800 -0.021 0.000 1.524 98 D HN 0.208 nan 8.370 nan 0.000 0.505 99 V N 4.287 124.200 119.914 -0.002 0.000 2.307 99 V HA -0.060 4.060 4.120 -0.001 0.000 0.269 99 V C 0.583 176.654 176.094 -0.039 0.000 1.718 99 V CA 1.057 63.342 62.300 -0.025 0.000 1.655 99 V CB -1.064 30.785 31.823 0.043 0.000 1.388 99 V HN 0.401 nan 8.190 nan 0.000 0.456 100 L N 2.102 123.356 121.223 0.052 0.000 2.335 100 L HA 0.373 4.712 4.340 -0.001 0.000 0.268 100 L C 0.930 177.897 176.870 0.161 0.000 1.037 100 L CA -0.482 54.394 54.840 0.061 0.000 0.895 100 L CB 1.235 43.364 42.059 0.117 0.000 1.266 100 L HN 0.368 nan 8.230 nan 0.000 0.439 101 D N 0.932 121.346 120.400 0.023 0.000 2.259 101 D HA -0.075 4.565 4.640 -0.001 0.000 0.216 101 D C 0.100 176.270 176.300 -0.215 0.000 0.961 101 D CA 0.819 54.768 54.000 -0.086 0.000 0.878 101 D CB 0.092 40.794 40.800 -0.164 0.000 1.009 101 D HN 0.165 nan 8.370 nan 0.000 0.490 102 Y N -0.787 119.513 120.300 -0.001 0.000 2.352 102 Y HA 0.444 4.993 4.550 -0.001 0.000 0.339 102 Y C -0.720 175.213 175.900 0.055 0.000 0.992 102 Y CA -1.068 57.056 58.100 0.040 0.000 1.100 102 Y CB 1.348 39.718 38.460 -0.149 0.000 1.192 102 Y HN -0.170 nan 8.280 nan 0.000 0.458 103 W N 1.525 122.859 121.300 0.056 0.000 2.632 103 W HA 0.658 5.318 4.660 0.000 0.000 0.328 103 W C 0.364 176.934 176.519 0.085 0.000 1.044 103 W CA -1.272 56.092 57.345 0.032 0.000 1.225 103 W CB 1.532 30.955 29.460 -0.061 0.000 1.396 103 W HN 0.685 nan 8.180 nan 0.000 0.499 104 G N 0.864 109.841 108.800 0.294 0.000 2.634 104 G HA2 0.092 4.052 3.960 -0.001 0.000 0.255 104 G HA3 0.092 4.052 3.960 -0.001 0.000 0.255 104 G C 0.364 175.485 174.900 0.368 0.000 1.205 104 G CA -0.377 44.880 45.100 0.261 0.000 0.884 104 G HN 0.627 nan 8.290 nan 0.000 0.549 105 Q N -0.407 119.559 119.800 0.277 0.000 2.297 105 Q HA 0.206 4.545 4.340 -0.001 0.000 0.204 105 Q C 1.260 177.466 176.000 0.342 0.000 0.962 105 Q CA 0.792 56.767 55.803 0.287 0.000 0.879 105 Q CB 0.074 28.915 28.738 0.171 0.000 0.947 105 Q HN 1.017 nan 8.270 nan 0.000 0.462 106 G N 0.538 109.496 108.800 0.263 0.000 2.675 106 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.686 106 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.686 106 G C -0.752 174.176 174.900 0.048 0.000 1.215 106 G CA -0.277 44.857 45.100 0.056 0.000 0.777 106 G HN 0.060 nan 8.290 nan 0.000 0.638 107 T N -0.337 114.252 114.554 0.058 0.000 2.841 107 T HA 0.693 5.042 4.350 -0.001 0.000 0.283 107 T C 0.409 175.139 174.700 0.050 0.000 1.000 107 T CA 0.540 62.671 62.100 0.052 0.000 0.977 107 T CB 1.579 70.485 68.868 0.063 0.000 0.979 107 T HN 1.420 nan 8.240 nan 0.000 0.446 108 S N 2.776 118.486 115.700 0.016 0.000 2.523 108 S HA 0.596 5.066 4.470 -0.001 0.000 0.275 108 S C -0.587 174.024 174.600 0.018 0.000 1.281 108 S CA -0.534 57.678 58.200 0.022 0.000 1.050 108 S CB 0.244 63.432 63.200 -0.020 0.000 0.937 108 S HN 0.612 nan 8.310 nan 0.000 0.492 109 V N 4.935 124.896 119.914 0.078 0.000 2.487 109 V HA 0.475 4.595 4.120 -0.001 0.000 0.298 109 V C -0.179 175.947 176.094 0.054 0.000 1.028 109 V CA -0.637 61.680 62.300 0.028 0.000 0.860 109 V CB 2.030 33.842 31.823 -0.019 0.000 0.991 109 V HN 0.901 nan 8.190 nan 0.000 0.427 110 T N 4.174 118.732 114.554 0.006 0.000 2.812 110 T HA 0.529 4.878 4.350 -0.001 0.000 0.282 110 T C -0.435 174.299 174.700 0.056 0.000 0.990 110 T CA -0.409 61.708 62.100 0.028 0.000 0.960 110 T CB 1.700 70.532 68.868 -0.060 0.000 0.948 110 T HN 0.320 nan 8.240 nan 0.000 0.438 111 V N 3.239 123.211 119.914 0.097 0.000 2.333 111 V HA 0.762 4.881 4.120 -0.001 0.000 0.274 111 V C 0.116 176.293 176.094 0.139 0.000 1.028 111 V CA -0.304 62.054 62.300 0.097 0.000 0.851 111 V CB 0.976 32.851 31.823 0.088 0.000 1.000 111 V HN 0.938 nan 8.190 nan 0.000 0.456 112 S N 2.722 118.512 115.700 0.149 0.000 2.558 112 S HA 0.318 4.787 4.470 -0.001 0.000 0.277 112 S C 0.528 175.211 174.600 0.138 0.000 1.143 112 S CA 0.078 58.386 58.200 0.180 0.000 0.865 112 S CB 2.000 65.414 63.200 0.357 0.000 1.102 112 S HN 0.846 nan 8.310 nan 0.000 0.454 113 S N 1.929 117.681 115.700 0.086 0.000 2.575 113 S HA 0.473 4.943 4.470 -0.001 0.000 0.215 113 S C 0.853 175.481 174.600 0.047 0.000 0.966 113 S CA 0.178 58.413 58.200 0.059 0.000 0.911 113 S CB -0.081 63.138 63.200 0.032 0.000 0.780 113 S HN 1.104 nan 8.310 nan 0.000 0.514 114 A N 2.434 125.277 122.820 0.039 0.000 2.425 114 A HA 0.577 4.896 4.320 -0.001 0.000 0.242 114 A C 0.707 178.350 177.584 0.098 0.000 1.077 114 A CA -0.336 51.676 52.037 -0.041 0.000 0.781 114 A CB 0.124 18.908 19.000 -0.359 0.000 1.020 114 A HN 0.569 nan 8.150 nan 0.000 0.494 115 S N 0.705 116.445 115.700 0.068 0.000 2.672 115 S HA 0.561 5.031 4.470 -0.001 0.000 0.276 115 S C 0.245 175.003 174.600 0.264 0.000 1.207 115 S CA -0.505 57.780 58.200 0.142 0.000 1.002 115 S CB 0.765 64.014 63.200 0.082 0.000 0.998 115 S HN 0.727 nan 8.310 nan 0.000 0.542 116 T N 1.890 116.595 114.554 0.252 0.000 2.926 116 T HA 0.285 4.635 4.350 -0.001 0.000 0.307 116 T C -0.075 174.786 174.700 0.268 0.000 1.059 116 T CA -0.093 62.188 62.100 0.301 0.000 1.122 116 T CB 0.088 69.071 68.868 0.191 0.000 0.972 116 T HN 0.593 nan 8.240 nan 0.000 0.545 117 K N 1.028 121.628 120.400 0.332 0.000 2.535 117 K HA 0.480 4.800 4.320 -0.001 0.000 0.250 117 K C 0.001 176.725 176.600 0.206 0.000 0.948 117 K CA -0.611 55.814 56.287 0.230 0.000 0.796 117 K CB 1.585 34.197 32.500 0.187 0.000 1.216 117 K HN 0.804 nan 8.250 nan 0.000 0.432 118 G N 3.836 112.724 108.800 0.148 0.000 2.503 118 G HA2 0.314 4.274 3.960 -0.001 0.000 0.257 118 G HA3 0.314 4.274 3.960 -0.001 0.000 0.257 118 G C -2.424 172.473 174.900 -0.005 0.000 1.214 118 G CA -0.851 44.295 45.100 0.078 0.000 0.839 118 G HN 0.371 nan 8.290 nan 0.000 0.559 119 P HA 0.272 nan 4.420 nan 0.000 0.281 119 P C -0.384 176.844 177.300 -0.120 0.000 1.249 119 P CA -0.437 62.624 63.100 -0.064 0.000 0.810 119 P CB 1.526 33.129 31.700 -0.162 0.000 1.008 120 S N 0.241 115.838 115.700 -0.172 0.000 2.585 120 S HA 0.403 4.872 4.470 -0.001 0.000 0.277 120 S C -0.046 174.184 174.600 -0.617 0.000 1.241 120 S CA -0.579 57.367 58.200 -0.424 0.000 1.041 120 S CB 0.712 63.608 63.200 -0.507 0.000 0.987 120 S HN 0.219 nan 8.310 nan 0.000 0.512 121 V N 3.852 123.354 119.914 -0.686 0.000 2.409 121 V HA 0.521 4.640 4.120 -0.001 0.000 0.291 121 V C -1.235 174.556 176.094 -0.506 0.000 1.020 121 V CA -0.565 61.450 62.300 -0.475 0.000 0.848 121 V CB 0.516 32.190 31.823 -0.248 0.000 0.990 121 V HN 0.716 nan 8.190 nan 0.000 0.430 122 F N 5.996 125.965 119.950 0.032 0.000 2.520 122 F HA 0.635 5.161 4.527 -0.001 0.000 0.322 122 F C -2.154 173.681 175.800 0.058 0.000 1.103 122 F CA -3.008 55.016 58.000 0.041 0.000 0.926 122 F CB 2.048 41.073 39.000 0.043 0.000 1.154 122 F HN 0.279 nan 8.300 nan 0.000 0.453 123 P HA 0.197 nan 4.420 nan 0.000 0.271 123 P C -0.812 176.595 177.300 0.179 0.000 1.216 123 P CA -0.103 63.114 63.100 0.197 0.000 0.776 123 P CB 1.158 32.956 31.700 0.163 0.000 0.881 124 L N 2.176 123.503 121.223 0.173 0.000 2.360 124 L HA 0.426 4.766 4.340 -0.001 0.000 0.265 124 L C 0.874 177.800 176.870 0.094 0.000 1.066 124 L CA -0.872 54.043 54.840 0.124 0.000 0.929 124 L CB 0.567 42.704 42.059 0.130 0.000 1.306 124 L HN 0.356 nan 8.230 nan 0.000 0.434 125 A N 4.973 127.839 122.820 0.076 0.000 2.477 125 A HA 0.501 4.820 4.320 -0.001 0.000 0.246 125 A C -2.050 175.549 177.584 0.025 0.000 1.078 125 A CA -0.727 51.344 52.037 0.058 0.000 0.770 125 A CB -0.347 18.686 19.000 0.056 0.000 1.011 125 A HN 0.389 nan 8.150 nan 0.000 0.494 126 P HA 0.375 nan 4.420 nan 0.000 0.279 126 P C -0.564 176.735 177.300 -0.001 0.000 1.252 126 P CA -0.355 62.731 63.100 -0.023 0.000 0.811 126 P CB 1.546 33.203 31.700 -0.072 0.000 1.035 127 S N -0.286 115.410 115.700 -0.005 0.000 2.557 127 S HA 0.237 4.707 4.470 -0.001 0.000 0.291 127 S C 1.246 175.846 174.600 0.001 0.000 1.116 127 S CA -0.404 57.798 58.200 0.004 0.000 0.992 127 S CB 1.076 64.279 63.200 0.005 0.000 1.028 127 S HN 0.424 nan 8.310 nan 0.000 0.484 128 S N 3.433 119.138 115.700 0.008 0.000 2.420 128 S HA -0.104 4.365 4.470 -0.001 0.000 0.237 128 S C 1.332 175.935 174.600 0.004 0.000 1.023 128 S CA 1.607 59.811 58.200 0.008 0.000 0.991 128 S CB -0.296 62.912 63.200 0.014 0.000 0.792 128 S HN 0.779 nan 8.310 nan 0.000 0.488 129 K N 0.343 120.746 120.400 0.004 0.000 2.426 129 K HA 0.232 4.551 4.320 -0.001 0.000 0.193 129 K C 0.509 177.110 176.600 0.000 0.000 1.028 129 K CA -0.011 56.277 56.287 0.003 0.000 1.047 129 K CB 0.361 32.863 32.500 0.004 0.000 0.821 129 K HN 0.153 nan 8.250 nan 0.000 0.513 134 S N 0.088 115.785 115.700 -0.006 0.000 2.546 134 S HA 0.664 5.134 4.470 -0.001 0.000 0.272 134 S C 0.932 175.531 174.600 -0.001 0.000 1.140 134 S CA 0.605 58.804 58.200 -0.002 0.000 0.920 134 S CB 0.908 64.108 63.200 -0.001 0.000 1.083 134 S HN 2.617 nan 8.310 nan 0.000 0.476 135 G N 2.546 111.346 108.800 0.000 0.000 2.356 135 G HA2 0.003 3.962 3.960 -0.001 0.000 0.296 135 G HA3 0.003 3.962 3.960 -0.001 0.000 0.296 135 G C 1.282 176.182 174.900 -0.000 0.000 1.022 135 G CA 0.859 45.960 45.100 0.001 0.000 0.961 135 G HN 2.226 nan 8.290 nan 0.000 0.510 136 G N -1.864 106.935 108.800 -0.002 0.000 2.187 136 G HA2 0.103 4.062 3.960 -0.001 0.000 0.261 136 G HA3 0.103 4.062 3.960 -0.001 0.000 0.261 136 G C 0.705 175.601 174.900 -0.007 0.000 1.000 136 G CA 1.678 46.776 45.100 -0.003 0.000 0.718 136 G HN 2.664 nan 8.290 nan 0.000 0.519 137 T N -3.090 111.458 114.554 -0.010 0.000 2.916 137 T HA 0.883 5.233 4.350 -0.001 0.000 0.292 137 T C -0.226 174.457 174.700 -0.027 0.000 1.055 137 T CA 0.177 62.266 62.100 -0.020 0.000 1.009 137 T CB 2.438 71.293 68.868 -0.021 0.000 1.118 137 T HN 1.689 nan 8.240 nan 0.000 0.497 138 A N 0.800 123.593 122.820 -0.046 0.000 2.337 138 A HA 0.910 5.230 4.320 -0.001 0.000 0.329 138 A C 0.017 177.543 177.584 -0.096 0.000 1.146 138 A CA -0.792 51.208 52.037 -0.061 0.000 0.800 138 A CB 0.804 19.765 19.000 -0.065 0.000 1.220 138 A HN 1.519 nan 8.150 nan 0.000 0.472 139 A N 1.447 124.215 122.820 -0.086 0.000 2.350 139 A HA 0.804 5.123 4.320 -0.001 0.000 0.324 139 A C -0.621 176.887 177.584 -0.125 0.000 1.118 139 A CA -0.457 51.520 52.037 -0.100 0.000 0.783 139 A CB 0.595 19.573 19.000 -0.037 0.000 1.236 139 A HN 1.931 nan 8.150 nan 0.000 0.457 140 L N -0.499 120.611 121.223 -0.188 0.000 2.409 140 L HA 1.086 5.426 4.340 -0.001 0.000 0.255 140 L C -0.039 176.771 176.870 -0.100 0.000 1.027 140 L CA -0.100 54.649 54.840 -0.151 0.000 0.834 140 L CB 1.623 43.525 42.059 -0.261 0.000 1.426 140 L HN 1.309 nan 8.230 nan 0.000 0.411 141 G N -1.117 107.750 108.800 0.112 0.000 2.489 141 G HA2 0.563 4.523 3.960 -0.001 0.000 0.305 141 G HA3 0.563 4.523 3.960 -0.001 0.000 0.305 141 G C -2.043 173.124 174.900 0.445 0.000 1.311 141 G CA -0.424 44.889 45.100 0.354 0.000 0.813 141 G HN 0.812 nan 8.290 nan 0.000 0.480 142 c N -0.350 118.503 118.600 0.421 0.000 2.482 142 c HA 0.679 5.249 4.570 -0.001 0.000 0.317 142 c C -0.435 173.777 174.090 0.202 0.000 1.197 142 c CA -0.579 55.890 56.329 0.232 0.000 1.432 142 c CB 0.754 43.295 42.510 0.052 0.000 2.062 142 c HN 0.747 nan 8.230 nan 0.000 0.471 143 L N 4.590 125.928 121.223 0.192 0.000 2.257 143 L HA 0.579 4.918 4.340 -0.001 0.000 0.290 143 L C -0.413 176.532 176.870 0.126 0.000 1.044 143 L CA 0.267 55.225 54.840 0.197 0.000 0.810 143 L CB 0.937 43.158 42.059 0.269 0.000 1.193 143 L HN 0.533 nan 8.230 nan 0.000 0.425 144 V N 6.217 126.199 119.914 0.113 0.000 2.304 144 V HA 0.400 4.520 4.120 -0.001 0.000 0.269 144 V C 0.146 176.349 176.094 0.182 0.000 1.036 144 V CA -0.587 61.745 62.300 0.053 0.000 0.840 144 V CB 0.665 32.483 31.823 -0.009 0.000 1.036 144 V HN 0.732 nan 8.190 nan 0.000 0.466 145 K N 3.207 123.684 120.400 0.128 0.000 2.259 145 K HA 0.456 4.775 4.320 -0.001 0.000 0.252 145 K C -0.869 175.838 176.600 0.177 0.000 0.936 145 K CA -0.537 55.867 56.287 0.194 0.000 0.810 145 K CB 1.219 33.865 32.500 0.243 0.000 1.143 145 K HN 0.575 nan 8.250 nan 0.000 0.427 146 D N 2.137 122.625 120.400 0.146 0.000 2.872 146 D HA -0.199 4.441 4.640 -0.001 0.000 0.248 146 D C -1.348 175.028 176.300 0.126 0.000 1.104 146 D CA 1.229 55.279 54.000 0.085 0.000 0.784 146 D CB -1.397 39.455 40.800 0.085 0.000 1.036 146 D HN 0.510 nan 8.370 nan 0.000 0.426 147 Y N -1.406 118.927 120.300 0.056 0.000 2.598 147 Y HA 0.824 5.374 4.550 -0.001 0.000 0.340 147 Y C -0.990 175.061 175.900 0.252 0.000 1.038 147 Y CA -1.749 56.346 58.100 -0.008 0.000 1.100 147 Y CB 1.603 39.865 38.460 -0.331 0.000 1.281 147 Y HN -0.023 nan 8.280 nan 0.000 0.488 148 F N 3.290 123.371 119.950 0.217 0.000 2.654 148 F HA 0.646 5.173 4.527 -0.001 0.000 0.314 148 F C -3.052 172.983 175.800 0.391 0.000 1.116 148 F CA -2.080 56.093 58.000 0.290 0.000 1.017 148 F CB 2.344 41.450 39.000 0.176 0.000 1.285 148 F HN 0.453 nan 8.300 nan 0.000 0.448 149 P HA 0.248 nan 4.420 nan 0.000 0.310 149 P C -0.919 176.344 177.300 -0.062 0.000 1.309 149 P CA -0.277 62.369 63.100 -0.756 0.000 0.769 149 P CB 1.065 32.236 31.700 -0.882 0.000 1.327 150 E N 0.104 120.139 120.200 -0.276 0.000 2.425 150 E HA 0.149 4.498 4.350 -0.001 0.000 0.258 150 E C -1.817 174.750 176.600 -0.055 0.000 1.151 150 E CA -0.744 55.579 56.400 -0.129 0.000 0.958 150 E CB -0.493 29.004 29.700 -0.338 0.000 0.968 150 E HN 0.426 nan 8.360 nan 0.000 0.451 151 P HA 0.249 nan 4.420 nan 0.000 0.288 151 P C -0.893 176.429 177.300 0.037 0.000 1.297 151 P CA -0.615 62.497 63.100 0.020 0.000 0.864 151 P CB 1.094 32.786 31.700 -0.013 0.000 1.237 152 V N -3.018 116.853 119.914 -0.072 0.000 2.715 152 V HA 0.815 4.935 4.120 -0.001 0.000 0.310 152 V C -0.042 175.998 176.094 -0.091 0.000 1.054 152 V CA -0.691 61.516 62.300 -0.154 0.000 0.928 152 V CB 1.005 32.564 31.823 -0.440 0.000 1.007 152 V HN 0.742 nan 8.190 nan 0.000 0.437 153 T N 1.022 115.529 114.554 -0.078 0.000 2.867 153 T HA 0.841 5.191 4.350 -0.001 0.000 0.282 153 T C -0.324 174.326 174.700 -0.082 0.000 1.000 153 T CA -0.553 61.513 62.100 -0.056 0.000 1.042 153 T CB 1.523 70.366 68.868 -0.041 0.000 0.973 153 T HN 0.814 nan 8.240 nan 0.000 0.465 163 S N -0.127 115.594 115.700 0.035 0.000 3.477 163 S HA -0.184 4.285 4.470 -0.001 0.000 0.357 163 S C 1.342 175.960 174.600 0.030 0.000 1.083 163 S CA 1.886 60.096 58.200 0.015 0.000 1.042 163 S CB -1.249 61.956 63.200 0.008 0.000 0.911 163 S HN 1.136 nan 8.310 nan 0.000 0.490 164 G N -0.637 108.196 108.800 0.056 0.000 2.195 164 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.246 164 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.246 164 G C 0.893 175.831 174.900 0.064 0.000 0.984 164 G CA 0.870 46.006 45.100 0.060 0.000 0.633 164 G HN 1.638 nan 8.290 nan 0.000 0.525 165 A N -0.843 122.016 122.820 0.065 0.000 2.015 165 A HA 0.496 4.815 4.320 -0.001 0.000 0.219 165 A C 1.237 178.860 177.584 0.065 0.000 1.163 165 A CA 1.743 53.812 52.037 0.054 0.000 0.646 165 A CB 0.015 19.041 19.000 0.043 0.000 0.806 165 A HN 1.327 nan 8.150 nan 0.000 0.448 166 L N 0.795 122.081 121.223 0.106 0.000 2.276 166 L HA 0.478 4.818 4.340 -0.001 0.000 0.286 166 L C 0.853 177.774 176.870 0.085 0.000 1.024 166 L CA 0.839 55.740 54.840 0.101 0.000 0.826 166 L CB 1.375 43.530 42.059 0.160 0.000 1.211 166 L HN 0.288 nan 8.230 nan 0.000 0.422 167 T N -1.229 113.340 114.554 0.026 0.000 3.057 167 T HA 0.205 4.555 4.350 -0.001 0.000 0.254 167 T C 0.791 175.454 174.700 -0.062 0.000 0.965 167 T CA 0.069 62.168 62.100 -0.002 0.000 0.978 167 T CB -0.164 68.708 68.868 0.007 0.000 1.169 167 T HN 0.407 nan 8.240 nan 0.000 0.489 168 S N 1.613 117.278 115.700 -0.059 0.000 2.552 168 S HA 0.491 4.961 4.470 -0.001 0.000 0.289 168 S C 1.041 175.554 174.600 -0.145 0.000 1.304 168 S CA 0.682 58.830 58.200 -0.087 0.000 1.063 168 S CB -0.381 62.787 63.200 -0.054 0.000 0.848 168 S HN 1.211 nan 8.310 nan 0.000 0.499 172 H N 1.841 120.838 119.070 -0.122 0.000 2.906 172 H HA 0.482 5.038 4.556 -0.002 0.000 0.324 172 H C -0.622 174.557 175.328 -0.249 0.000 0.973 172 H CA -0.427 55.464 56.048 -0.262 0.000 1.321 172 H CB 2.250 31.739 29.762 -0.455 0.000 1.535 172 H HN 0.577 nan 8.280 nan 0.000 0.518 173 T N 4.946 119.465 114.554 -0.059 0.000 2.733 173 T HA 0.260 4.609 4.350 -0.001 0.000 0.294 173 T C 0.457 175.098 174.700 -0.098 0.000 0.956 173 T CA -0.432 61.682 62.100 0.024 0.000 0.987 173 T CB -0.050 68.874 68.868 0.094 0.000 0.920 173 T HN 0.167 nan 8.240 nan 0.000 0.470 174 F N 3.835 123.869 119.950 0.140 0.000 2.410 174 F HA 0.342 4.869 4.527 -0.000 0.000 0.334 174 F C -1.525 174.339 175.800 0.107 0.000 1.134 174 F CA -2.256 55.809 58.000 0.108 0.000 1.227 174 F CB -0.118 38.941 39.000 0.098 0.000 1.194 174 F HN 0.347 nan 8.300 nan 0.000 0.571 175 P HA 0.085 nan 4.420 nan 0.000 0.264 175 P C -0.832 176.603 177.300 0.225 0.000 1.183 175 P CA -0.186 63.033 63.100 0.198 0.000 0.763 175 P CB 0.268 32.068 31.700 0.166 0.000 0.807 176 A N 3.186 126.133 122.820 0.212 0.000 2.483 176 A HA 0.286 4.605 4.320 -0.001 0.000 0.238 176 A C 0.041 177.777 177.584 0.254 0.000 1.070 176 A CA 0.017 52.208 52.037 0.257 0.000 0.770 176 A CB 0.073 19.230 19.000 0.262 0.000 1.008 176 A HN 0.406 nan 8.150 nan 0.000 0.497 177 V N 2.403 122.459 119.914 0.238 0.000 2.715 177 V HA 0.388 4.507 4.120 -0.001 0.000 0.310 177 V C -0.532 175.625 176.094 0.105 0.000 1.054 177 V CA -0.620 61.777 62.300 0.162 0.000 0.928 177 V CB 1.682 33.558 31.823 0.089 0.000 1.007 177 V HN 0.818 nan 8.190 nan 0.000 0.437 178 L N 5.136 126.346 121.223 -0.022 0.000 2.255 178 L HA 0.469 4.809 4.340 -0.001 0.000 0.289 178 L C 0.164 176.912 176.870 -0.203 0.000 1.046 178 L CA 0.436 55.083 54.840 -0.322 0.000 0.816 178 L CB 0.998 42.847 42.059 -0.350 0.000 1.197 178 L HN 0.707 nan 8.230 nan 0.000 0.427 179 Q N 2.076 121.747 119.800 -0.215 0.000 2.317 179 Q HA 0.417 4.756 4.340 -0.001 0.000 0.229 179 Q C 0.520 176.444 176.000 -0.127 0.000 0.984 179 Q CA -0.334 55.392 55.803 -0.127 0.000 0.911 179 Q CB 0.827 29.506 28.738 -0.098 0.000 1.217 179 Q HN 0.839 nan 8.270 nan 0.000 0.501 183 G N 1.542 110.236 108.800 -0.177 0.000 2.175 183 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.244 183 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.244 183 G C -0.141 174.578 174.900 -0.302 0.000 0.982 183 G CA 0.288 45.243 45.100 -0.243 0.000 0.641 183 G HN 0.709 nan 8.290 nan 0.000 0.527 184 L N -0.209 120.868 121.223 -0.244 0.000 2.344 184 L HA 0.707 5.046 4.340 -0.001 0.000 0.272 184 L C 0.525 177.199 176.870 -0.327 0.000 1.035 184 L CA -1.508 53.219 54.840 -0.187 0.000 0.807 184 L CB 0.931 42.939 42.059 -0.086 0.000 1.237 184 L HN 0.069 nan 8.230 nan 0.000 0.442 185 Y N 0.180 120.294 120.300 -0.310 0.000 2.354 185 Y HA 0.472 5.021 4.550 -0.001 0.000 0.322 185 Y C 0.518 176.121 175.900 -0.493 0.000 1.253 185 Y CA 0.037 57.835 58.100 -0.504 0.000 1.272 185 Y CB 1.832 39.757 38.460 -0.891 0.000 1.255 185 Y HN 0.464 nan 8.280 nan 0.000 0.500 186 S N 1.857 117.552 115.700 -0.008 0.000 2.533 186 S HA 0.761 5.231 4.470 -0.001 0.000 0.271 186 S C -1.983 172.772 174.600 0.258 0.000 1.143 186 S CA -0.638 57.659 58.200 0.161 0.000 0.891 186 S CB 0.760 64.021 63.200 0.102 0.000 1.105 186 S HN 0.613 nan 8.310 nan 0.000 0.468 187 L N 1.773 123.183 121.223 0.312 0.000 2.540 187 L HA 0.996 5.335 4.340 -0.001 0.000 0.256 187 L C -0.918 176.094 176.870 0.236 0.000 1.001 187 L CA -0.380 54.625 54.840 0.274 0.000 0.843 187 L CB 1.726 43.970 42.059 0.309 0.000 1.436 187 L HN 0.624 nan 8.230 nan 0.000 0.410 188 S N 0.420 116.279 115.700 0.265 0.000 2.568 188 S HA 0.890 5.359 4.470 -0.001 0.000 0.293 188 S C -0.628 174.222 174.600 0.417 0.000 1.089 188 S CA -0.510 57.859 58.200 0.282 0.000 0.945 188 S CB 1.576 64.892 63.200 0.195 0.000 1.077 188 S HN 1.031 nan 8.310 nan 0.000 0.485 189 S N 0.724 116.662 115.700 0.396 0.000 2.557 189 S HA 0.756 5.226 4.470 -0.001 0.000 0.291 189 S C -0.722 174.188 174.600 0.517 0.000 1.116 189 S CA -0.502 57.975 58.200 0.462 0.000 0.992 189 S CB 0.809 64.276 63.200 0.445 0.000 1.028 189 S HN 1.550 nan 8.310 nan 0.000 0.484 190 V N 2.099 122.234 119.914 0.369 0.000 2.914 190 V HA 0.942 5.061 4.120 -0.001 0.000 0.314 190 V C -1.061 174.923 176.094 -0.185 0.000 1.084 190 V CA -0.720 61.668 62.300 0.147 0.000 0.963 190 V CB 1.677 33.638 31.823 0.230 0.000 1.025 190 V HN 0.575 nan 8.190 nan 0.000 0.432 191 V N 2.225 121.878 119.914 -0.435 0.000 2.588 191 V HA 0.726 4.845 4.120 -0.001 0.000 0.304 191 V C 0.259 176.152 176.094 -0.336 0.000 1.042 191 V CA 0.125 62.101 62.300 -0.540 0.000 0.877 191 V CB 1.970 33.249 31.823 -0.906 0.000 0.996 191 V HN 1.232 nan 8.190 nan 0.000 0.425 192 T N 1.542 115.958 114.554 -0.231 0.000 2.859 192 T HA 0.854 5.203 4.350 -0.001 0.000 0.281 192 T C -0.524 174.085 174.700 -0.152 0.000 1.005 192 T CA -0.669 61.338 62.100 -0.155 0.000 1.025 192 T CB 1.667 70.497 68.868 -0.064 0.000 0.977 192 T HN 1.057 nan 8.240 nan 0.000 0.458 193 V N -0.971 118.866 119.914 -0.128 0.000 3.007 193 V HA 0.773 4.893 4.120 -0.001 0.000 0.311 193 V C -3.202 172.865 176.094 -0.045 0.000 1.120 193 V CA -3.308 58.945 62.300 -0.079 0.000 0.980 193 V CB 1.585 33.367 31.823 -0.069 0.000 1.033 193 V HN 0.676 nan 8.190 nan 0.000 0.429 194 P HA 0.189 nan 4.420 nan 0.000 0.264 194 P C 1.005 178.303 177.300 -0.004 0.000 1.193 194 P CA 0.478 63.572 63.100 -0.010 0.000 0.763 194 P CB 0.825 32.524 31.700 -0.001 0.000 0.810 195 S N 1.973 117.669 115.700 -0.006 0.000 2.378 195 S HA -0.201 4.269 4.470 -0.001 0.000 0.229 195 S C 1.830 176.436 174.600 0.010 0.000 1.052 195 S CA 2.045 60.243 58.200 -0.003 0.000 1.084 195 S CB -0.898 62.300 63.200 -0.002 0.000 0.950 195 S HN 0.522 nan 8.310 nan 0.000 0.440 196 S N 1.269 116.975 115.700 0.011 0.000 2.500 196 S HA -0.041 4.429 4.470 -0.001 0.000 0.239 196 S C 1.900 176.515 174.600 0.026 0.000 0.989 196 S CA 0.922 59.132 58.200 0.017 0.000 0.951 196 S CB -0.294 62.913 63.200 0.012 0.000 0.759 196 S HN 0.740 nan 8.310 nan 0.000 0.523 197 S N 0.525 116.245 115.700 0.033 0.000 2.575 197 S HA 0.183 4.653 4.470 -0.001 0.000 0.215 197 S C 1.449 176.106 174.600 0.094 0.000 0.966 197 S CA -0.231 58.000 58.200 0.052 0.000 0.911 197 S CB -0.184 63.047 63.200 0.052 0.000 0.780 197 S HN 0.257 nan 8.310 nan 0.000 0.514 198 L N 2.997 124.272 121.223 0.086 0.000 1.970 198 L HA 0.137 4.477 4.340 -0.001 0.000 0.212 198 L C 2.379 179.361 176.870 0.187 0.000 1.071 198 L CA 2.314 57.234 54.840 0.133 0.000 0.751 198 L CB -1.397 40.701 42.059 0.066 0.000 0.889 198 L HN 0.450 nan 8.230 nan 0.000 0.432 199 G N -1.927 106.937 108.800 0.106 0.000 2.776 199 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.209 199 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.209 199 G C 0.831 175.756 174.900 0.043 0.000 1.145 199 G CA 0.673 45.821 45.100 0.081 0.000 0.791 199 G HN 0.410 nan 8.290 nan 0.000 0.530 206 Y N 2.165 122.541 120.300 0.127 0.000 2.326 206 Y HA 0.740 5.289 4.550 -0.002 0.000 0.331 206 Y C 0.025 176.104 175.900 0.298 0.000 0.962 206 Y CA -1.098 57.144 58.100 0.236 0.000 1.167 206 Y CB 0.974 39.562 38.460 0.212 0.000 1.148 206 Y HN 0.439 nan 8.280 nan 0.000 0.463 207 I N 4.063 124.874 120.570 0.401 0.000 2.418 207 I HA 0.376 4.545 4.170 -0.001 0.000 0.287 207 I C -0.468 175.629 176.117 -0.033 0.000 1.008 207 I CA -0.932 60.470 61.300 0.170 0.000 1.104 207 I CB 1.318 39.358 38.000 0.067 0.000 1.264 207 I HN 0.721 nan 8.210 nan 0.000 0.438 208 c N 3.324 121.652 118.600 -0.453 0.000 2.369 208 c HA 0.578 5.147 4.570 -0.001 0.000 0.358 208 c C -0.140 173.652 174.090 -0.497 0.000 1.274 208 c CA -0.769 54.951 56.329 -1.014 0.000 1.935 208 c CB -0.582 40.920 42.510 -1.679 0.000 2.431 208 c HN 0.790 nan 8.230 nan 0.000 0.545 209 N N 2.150 120.600 118.700 -0.417 0.000 2.425 209 N HA 0.599 5.338 4.740 -0.001 0.000 0.268 209 N C -1.090 174.280 175.510 -0.232 0.000 0.991 209 N CA -0.470 52.436 53.050 -0.240 0.000 0.931 209 N CB 1.775 40.170 38.487 -0.154 0.000 1.130 209 N HN 0.647 nan 8.380 nan 0.000 0.493 210 V N 2.127 121.929 119.914 -0.187 0.000 2.407 210 V HA 0.402 4.521 4.120 -0.001 0.000 0.291 210 V C -0.533 175.489 176.094 -0.121 0.000 1.018 210 V CA -0.781 61.417 62.300 -0.170 0.000 0.842 210 V CB 1.317 33.027 31.823 -0.188 0.000 0.996 210 V HN 0.662 nan 8.190 nan 0.000 0.426 211 N N 2.530 121.170 118.700 -0.100 0.000 2.321 211 N HA 0.385 5.125 4.740 -0.001 0.000 0.299 211 N C -0.997 174.496 175.510 -0.029 0.000 1.048 211 N CA -0.454 52.559 53.050 -0.062 0.000 0.836 211 N CB 1.368 39.819 38.487 -0.059 0.000 1.269 211 N HN 0.820 nan 8.380 nan 0.000 0.486 212 H N 3.565 122.558 119.070 -0.129 0.000 2.854 212 H HA 0.221 4.776 4.556 -0.001 0.000 0.275 212 H C 0.194 175.476 175.328 -0.076 0.000 1.198 212 H CA -0.281 55.688 56.048 -0.131 0.000 1.489 212 H CB 0.802 30.472 29.762 -0.154 0.000 1.519 212 H HN 0.587 nan 8.280 nan 0.000 0.503 213 K N 2.695 122.928 120.400 -0.279 0.000 2.063 213 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 213 K C -1.003 175.426 176.600 -0.284 0.000 1.048 213 K CA 1.371 57.523 56.287 -0.226 0.000 0.928 213 K CB -0.669 31.736 32.500 -0.159 0.000 0.713 213 K HN 0.449 nan 8.250 nan 0.000 0.442 214 P HA -0.129 nan 4.420 nan 0.000 0.219 214 P C 0.969 178.162 177.300 -0.179 0.000 1.146 214 P CA 1.426 64.334 63.100 -0.321 0.000 0.808 214 P CB 0.077 31.552 31.700 -0.376 0.000 0.779 215 S N -3.312 112.287 115.700 -0.167 0.000 2.593 215 S HA 0.162 4.632 4.470 -0.001 0.000 0.236 215 S C 0.673 175.292 174.600 0.032 0.000 0.991 215 S CA -0.417 57.816 58.200 0.054 0.000 0.963 215 S CB -0.939 62.420 63.200 0.266 0.000 0.865 215 S HN -0.073 nan 8.310 nan 0.000 0.488 216 N N 1.690 120.371 118.700 -0.032 0.000 2.721 216 N HA -0.118 4.621 4.740 -0.001 0.000 0.249 216 N C -1.091 174.420 175.510 0.002 0.000 1.072 216 N CA 1.258 54.294 53.050 -0.023 0.000 0.710 216 N CB -1.619 36.857 38.487 -0.017 0.000 0.993 216 N HN 0.580 nan 8.380 nan 0.000 0.547 217 T N 1.207 115.778 114.554 0.027 0.000 2.744 217 T HA 0.332 4.681 4.350 -0.001 0.000 0.291 217 T C 0.527 175.223 174.700 -0.006 0.000 0.957 217 T CA -0.236 61.879 62.100 0.024 0.000 1.002 217 T CB 1.692 70.594 68.868 0.058 0.000 0.919 217 T HN 0.010 nan 8.240 nan 0.000 0.468 218 K N 2.500 122.885 120.400 -0.024 0.000 2.345 218 K HA 0.705 5.024 4.320 -0.001 0.000 0.255 218 K C -1.278 175.291 176.600 -0.051 0.000 0.934 218 K CA -0.754 55.508 56.287 -0.042 0.000 0.801 218 K CB 2.121 34.598 32.500 -0.038 0.000 1.137 218 K HN 0.294 nan 8.250 nan 0.000 0.424 219 V N 2.716 122.586 119.914 -0.073 0.000 2.686 219 V HA 0.256 4.375 4.120 -0.001 0.000 0.306 219 V C -1.285 174.751 176.094 -0.096 0.000 1.065 219 V CA -0.980 61.271 62.300 -0.081 0.000 0.894 219 V CB 2.187 33.950 31.823 -0.100 0.000 1.004 219 V HN 0.718 nan 8.190 nan 0.000 0.424 220 D N 3.532 123.886 120.400 -0.077 0.000 2.414 220 D HA 0.449 5.089 4.640 -0.001 0.000 0.232 220 D C -0.470 175.792 176.300 -0.063 0.000 1.070 220 D CA -0.488 53.463 54.000 -0.081 0.000 0.839 220 D CB 2.199 42.967 40.800 -0.053 0.000 1.079 220 D HN 0.339 nan 8.370 nan 0.000 0.521 221 K N 1.690 122.041 120.400 -0.081 0.000 2.394 221 K HA 0.225 4.544 4.320 -0.001 0.000 0.260 221 K C -0.444 176.164 176.600 0.013 0.000 0.967 221 K CA -0.712 55.554 56.287 -0.035 0.000 0.855 221 K CB 1.204 33.674 32.500 -0.050 0.000 1.101 221 K HN 0.065 nan 8.250 nan 0.000 0.433 222 K N 3.468 123.899 120.400 0.052 0.000 2.322 222 K HA 0.240 4.559 4.320 -0.001 0.000 0.283 222 K C -0.623 176.066 176.600 0.148 0.000 1.042 222 K CA -0.493 55.858 56.287 0.106 0.000 0.958 222 K CB 0.650 33.200 32.500 0.083 0.000 0.984 222 K HN 0.361 nan 8.250 nan 0.000 0.473 227 P HA 0.102 nan 4.420 nan 0.000 0.267 227 P C -0.896 176.441 177.300 0.061 0.000 1.201 227 P CA 0.345 63.492 63.100 0.078 0.000 0.775 227 P CB 0.553 32.302 31.700 0.081 0.000 0.854 228 K N 0.000 120.427 120.400 0.045 0.000 2.780 228 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 228 K CA 0.000 56.309 56.287 0.037 0.000 0.838 228 K CB 0.000 32.525 32.500 0.041 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543