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 3ikc_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGGG LVQPGNSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTTEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDISPSF DATA SEQUENCE AYWGQGTLVT VSAATTTAPS VYPLVPGXXX XXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR 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 0.000 176.555 176.600 -0.074 0.000 1.382 1 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 V N 5.533 125.320 119.914 -0.211 0.000 2.521 2 V HA 0.233 4.262 4.120 -0.152 0.000 0.286 2 V C 0.371 176.337 176.094 -0.212 0.000 1.034 2 V CA 0.530 62.626 62.300 -0.341 0.000 1.045 2 V CB 0.977 32.105 31.823 -1.159 0.000 0.974 2 V HN 0.632 nan 8.190 nan 0.000 0.480 3 M N 6.336 125.901 119.600 -0.058 0.000 2.395 3 M HA 0.539 4.927 4.480 -0.152 0.000 0.307 3 M C -1.461 174.854 176.300 0.025 0.000 1.091 3 M CA -0.707 54.583 55.300 -0.016 0.000 0.919 3 M CB 1.782 34.373 32.600 -0.016 0.000 1.662 3 M HN 0.306 nan 8.290 nan 0.000 0.440 4 L N 3.634 124.873 121.223 0.028 0.000 2.404 4 L HA 0.622 4.870 4.340 -0.152 0.000 0.272 4 L C -0.799 176.091 176.870 0.034 0.000 0.980 4 L CA -0.420 54.435 54.840 0.026 0.000 0.836 4 L CB 1.984 44.059 42.059 0.026 0.000 1.238 4 L HN 0.410 nan 8.230 nan 0.000 0.408 5 V N 2.723 122.642 119.914 0.008 0.000 2.483 5 V HA 0.499 4.528 4.120 -0.152 0.000 0.297 5 V C -0.191 175.926 176.094 0.039 0.000 1.027 5 V CA -0.830 61.486 62.300 0.026 0.000 0.855 5 V CB 1.876 33.703 31.823 0.007 0.000 0.995 5 V HN 0.620 nan 8.190 nan 0.000 0.424 6 E N 2.009 122.258 120.200 0.081 0.000 2.319 6 E HA 0.777 5.035 4.350 -0.152 0.000 0.268 6 E C -0.364 176.287 176.600 0.085 0.000 1.050 6 E CA -0.045 56.435 56.400 0.133 0.000 0.878 6 E CB 1.561 31.377 29.700 0.193 0.000 1.066 6 E HN 0.703 nan 8.360 nan 0.000 0.406 7 S N -0.391 115.362 115.700 0.090 0.000 2.625 7 S HA 0.663 5.042 4.470 -0.152 0.000 0.271 7 S C 0.297 174.903 174.600 0.010 0.000 1.161 7 S CA -0.311 57.910 58.200 0.035 0.000 0.820 7 S CB 1.787 65.003 63.200 0.026 0.000 1.137 7 S HN 0.790 nan 8.310 nan 0.000 0.470 8 G N 0.084 108.869 108.800 -0.026 0.000 2.213 8 G HA2 -0.125 3.744 3.960 -0.152 0.000 0.226 8 G HA3 -0.125 3.744 3.960 -0.152 0.000 0.226 8 G C 0.504 175.344 174.900 -0.100 0.000 0.992 8 G CA 0.073 45.136 45.100 -0.063 0.000 0.632 8 G HN 1.166 nan 8.290 nan 0.000 0.511 9 G N -0.430 108.316 108.800 -0.090 0.000 2.684 9 G HA2 0.717 4.586 3.960 -0.152 0.000 0.255 9 G HA3 0.717 4.586 3.960 -0.152 0.000 0.255 9 G C 0.831 175.671 174.900 -0.101 0.000 1.219 9 G CA 1.338 46.374 45.100 -0.107 0.000 0.901 9 G HN 1.914 nan 8.290 nan 0.000 0.548 10 G N -1.460 107.278 108.800 -0.103 0.000 2.260 10 G HA2 0.365 4.233 3.960 -0.152 0.000 0.250 10 G HA3 0.365 4.233 3.960 -0.152 0.000 0.250 10 G C -1.337 173.514 174.900 -0.081 0.000 1.340 10 G CA -0.201 44.838 45.100 -0.101 0.000 1.056 10 G HN 1.370 nan 8.290 nan 0.000 0.471 11 L N 0.626 121.817 121.223 -0.053 0.000 2.292 11 L HA 0.833 5.081 4.340 -0.152 0.000 0.284 11 L C 0.119 176.986 176.870 -0.005 0.000 1.065 11 L CA -0.603 54.231 54.840 -0.009 0.000 0.806 11 L CB 1.303 43.392 42.059 0.050 0.000 1.175 11 L HN 1.306 nan 8.230 nan 0.000 0.431 12 V N 5.215 125.130 119.914 0.002 0.000 2.841 12 V HA 0.520 4.548 4.120 -0.152 0.000 0.310 12 V C -0.926 175.177 176.094 0.016 0.000 1.090 12 V CA -0.672 61.622 62.300 -0.010 0.000 0.930 12 V CB 2.191 33.984 31.823 -0.050 0.000 1.014 12 V HN 0.837 nan 8.190 nan 0.000 0.425 13 Q N 5.505 125.311 119.800 0.011 0.000 2.293 13 Q HA 0.412 4.661 4.340 -0.152 0.000 0.251 13 Q C -2.514 173.495 176.000 0.014 0.000 0.930 13 Q CA -2.164 53.650 55.803 0.019 0.000 0.893 13 Q CB 0.705 29.450 28.738 0.012 0.000 1.215 13 Q HN 0.537 nan 8.270 nan 0.000 0.425 14 P HA 0.003 nan 4.420 nan 0.000 0.264 14 P C 0.729 178.035 177.300 0.010 0.000 1.183 14 P CA 1.156 64.268 63.100 0.020 0.000 0.763 14 P CB 0.386 32.099 31.700 0.021 0.000 0.807 15 G N 1.810 110.616 108.800 0.011 0.000 2.284 15 G HA2 -0.231 3.638 3.960 -0.152 0.000 0.230 15 G HA3 -0.231 3.638 3.960 -0.152 0.000 0.230 15 G C 0.610 175.508 174.900 -0.004 0.000 1.021 15 G CA -0.240 44.863 45.100 0.004 0.000 0.619 15 G HN 0.515 nan 8.290 nan 0.000 0.510 16 N N 0.628 119.322 118.700 -0.010 0.000 2.322 16 N HA 0.676 5.325 4.740 -0.152 0.000 0.270 16 N C 0.252 175.737 175.510 -0.041 0.000 1.286 16 N CA 0.497 53.532 53.050 -0.026 0.000 0.948 16 N CB 0.713 39.182 38.487 -0.029 0.000 1.164 16 N HN 0.322 nan 8.380 nan 0.000 0.551 17 S N -0.608 115.053 115.700 -0.064 0.000 2.638 17 S HA 0.747 5.125 4.470 -0.152 0.000 0.302 17 S C -1.260 173.260 174.600 -0.134 0.000 1.096 17 S CA -0.515 57.625 58.200 -0.100 0.000 0.953 17 S CB 1.739 64.881 63.200 -0.097 0.000 1.107 17 S HN 0.386 nan 8.310 nan 0.000 0.503 18 L N 1.620 122.724 121.223 -0.199 0.000 2.513 18 L HA 0.579 4.828 4.340 -0.152 0.000 0.261 18 L C -1.072 175.627 176.870 -0.285 0.000 0.945 18 L CA -0.289 54.413 54.840 -0.229 0.000 0.848 18 L CB 1.865 43.764 42.059 -0.267 0.000 1.334 18 L HN 0.673 nan 8.230 nan 0.000 0.407 19 R N 4.507 124.867 120.500 -0.232 0.000 2.387 19 R HA 0.738 4.986 4.340 -0.152 0.000 0.314 19 R C -1.574 174.608 176.300 -0.196 0.000 0.958 19 R CA -0.638 55.324 56.100 -0.229 0.000 0.846 19 R CB 1.084 31.278 30.300 -0.176 0.000 1.147 19 R HN 0.744 nan 8.270 nan 0.000 0.447 20 L N 2.478 123.551 121.223 -0.251 0.000 2.334 20 L HA 0.516 4.764 4.340 -0.152 0.000 0.272 20 L C 0.054 176.961 176.870 0.062 0.000 1.020 20 L CA -0.696 54.032 54.840 -0.187 0.000 0.812 20 L CB 2.015 43.804 42.059 -0.450 0.000 1.264 20 L HN 0.731 nan 8.230 nan 0.000 0.439 21 S N 0.043 115.848 115.700 0.174 0.000 2.599 21 S HA 0.566 4.944 4.470 -0.152 0.000 0.294 21 S C -0.866 173.867 174.600 0.222 0.000 1.094 21 S CA -0.776 57.556 58.200 0.220 0.000 0.931 21 S CB 1.999 65.317 63.200 0.196 0.000 1.093 21 S HN 0.721 nan 8.310 nan 0.000 0.488 22 c N 2.691 121.330 118.600 0.064 0.000 3.287 22 c HA 0.754 5.232 4.570 -0.152 0.000 0.260 22 c C 0.542 174.543 174.090 -0.148 0.000 1.133 22 c CA -0.124 56.203 56.329 -0.004 0.000 1.402 22 c CB -1.232 41.214 42.510 -0.107 0.000 1.832 22 c HN 1.201 nan 8.230 nan 0.000 0.509 23 A N 4.000 126.739 122.820 -0.134 0.000 2.498 23 A HA 0.598 4.827 4.320 -0.152 0.000 0.239 23 A C 0.678 178.150 177.584 -0.188 0.000 1.068 23 A CA 0.987 52.908 52.037 -0.193 0.000 0.766 23 A CB 0.251 19.172 19.000 -0.131 0.000 1.003 23 A HN 1.395 nan 8.150 nan 0.000 0.497 24 T N -0.997 113.382 114.554 -0.291 0.000 2.887 24 T HA 0.855 5.113 4.350 -0.152 0.000 0.292 24 T C -0.441 174.083 174.700 -0.293 0.000 1.087 24 T CA 0.097 62.059 62.100 -0.230 0.000 1.009 24 T CB 1.575 70.311 68.868 -0.220 0.000 1.203 24 T HN 2.183 nan 8.240 nan 0.000 0.518 25 S N -1.187 114.384 115.700 -0.215 0.000 2.611 25 S HA 0.653 5.032 4.470 -0.152 0.000 0.270 25 S C 0.575 175.124 174.600 -0.086 0.000 1.131 25 S CA -0.010 58.058 58.200 -0.221 0.000 0.826 25 S CB 0.766 63.884 63.200 -0.136 0.000 1.095 25 S HN 2.597 nan 8.310 nan 0.000 0.461 26 G N 0.090 108.845 108.800 -0.075 0.000 2.176 26 G HA2 0.022 3.890 3.960 -0.152 0.000 0.232 26 G HA3 0.022 3.890 3.960 -0.152 0.000 0.232 26 G C -0.223 174.782 174.900 0.175 0.000 0.986 26 G CA 0.591 45.715 45.100 0.039 0.000 0.643 26 G HN 2.075 nan 8.290 nan 0.000 0.522 27 F N -2.007 117.909 119.950 -0.058 0.000 2.741 27 F HA 0.732 5.158 4.527 -0.169 0.000 0.313 27 F C -0.149 175.717 175.800 0.109 0.000 1.153 27 F CA -1.073 56.935 58.000 0.013 0.000 0.931 27 F CB 0.485 39.440 39.000 -0.075 0.000 1.335 27 F HN -0.010 nan 8.300 nan 0.000 0.460 28 T N 3.462 118.179 114.554 0.272 0.000 2.848 28 T HA 0.069 4.328 4.350 -0.152 0.000 0.283 28 T C 0.793 175.661 174.700 0.281 0.000 0.919 28 T CA 0.075 62.286 62.100 0.186 0.000 1.071 28 T CB -0.498 68.485 68.868 0.191 0.000 0.912 28 T HN 0.570 nan 8.240 nan 0.000 0.570 29 F N 4.010 123.859 119.950 -0.168 0.000 2.063 29 F HA -0.231 4.220 4.527 -0.126 0.000 0.298 29 F C 2.642 178.554 175.800 0.185 0.000 1.109 29 F CA 2.294 60.222 58.000 -0.119 0.000 1.212 29 F CB -0.829 38.027 39.000 -0.240 0.000 0.973 29 F HN 0.576 nan 8.300 nan 0.000 0.480 30 T N -2.978 111.635 114.554 0.098 0.000 3.098 30 T HA -0.102 4.157 4.350 -0.152 0.000 0.266 30 T C 1.424 176.141 174.700 0.029 0.000 1.145 30 T CA 1.182 63.315 62.100 0.055 0.000 1.092 30 T CB -0.538 68.434 68.868 0.173 0.000 0.908 30 T HN 0.206 nan 8.240 nan 0.000 0.526 31 D N 0.003 120.446 120.400 0.072 0.000 2.347 31 D HA 0.128 4.676 4.640 -0.152 0.000 0.213 31 D C -0.451 175.720 176.300 -0.215 0.000 0.985 31 D CA 0.514 54.466 54.000 -0.081 0.000 0.879 31 D CB 0.050 40.773 40.800 -0.128 0.000 0.919 31 D HN 0.531 nan 8.370 nan 0.000 0.526 32 Y N -0.391 119.931 120.300 0.036 0.000 2.393 32 Y HA 0.245 4.778 4.550 -0.028 0.000 0.341 32 Y C 0.060 175.984 175.900 0.040 0.000 0.988 32 Y CA -1.278 56.853 58.100 0.051 0.000 1.078 32 Y CB 0.846 39.359 38.460 0.088 0.000 1.203 32 Y HN -0.205 nan 8.280 nan 0.000 0.453 33 Y N 2.955 123.212 120.300 -0.072 0.000 2.578 33 Y HA 0.130 4.561 4.550 -0.198 0.000 0.339 33 Y C 0.181 176.006 175.900 -0.125 0.000 1.231 33 Y CA -0.531 57.456 58.100 -0.188 0.000 1.461 33 Y CB 0.314 38.553 38.460 -0.369 0.000 1.323 33 Y HN 0.329 nan 8.280 nan 0.000 0.590 34 M N 1.950 121.555 119.600 0.008 0.000 2.326 34 M HA 0.355 4.743 4.480 -0.152 0.000 0.306 34 M C -0.495 175.775 176.300 -0.049 0.000 1.054 34 M CA -0.627 54.626 55.300 -0.079 0.000 0.922 34 M CB 1.977 34.534 32.600 -0.072 0.000 1.632 34 M HN 0.483 nan 8.290 nan 0.000 0.436 35 S N 1.247 116.800 115.700 -0.245 0.000 2.621 35 S HA 0.721 5.099 4.470 -0.152 0.000 0.302 35 S C -1.544 172.856 174.600 -0.334 0.000 1.093 35 S CA -0.562 57.570 58.200 -0.113 0.000 1.017 35 S CB 1.493 64.659 63.200 -0.057 0.000 1.077 35 S HN 0.607 nan 8.310 nan 0.000 0.517 36 W N 0.960 122.205 121.300 -0.091 0.000 2.666 36 W HA 0.684 5.257 4.660 -0.146 0.000 0.334 36 W C -1.081 175.440 176.519 0.003 0.000 1.051 36 W CA -0.506 56.833 57.345 -0.011 0.000 1.224 36 W CB 1.407 30.899 29.460 0.052 0.000 1.405 36 W HN 0.292 nan 8.180 nan 0.000 0.513 37 V N 3.516 123.699 119.914 0.449 0.000 2.760 37 V HA 0.602 4.631 4.120 -0.152 0.000 0.309 37 V C -0.334 176.009 176.094 0.415 0.000 1.077 37 V CA -1.299 61.270 62.300 0.448 0.000 0.910 37 V CB 1.792 33.982 31.823 0.612 0.000 1.008 37 V HN 0.608 nan 8.190 nan 0.000 0.424 38 R N 2.948 123.565 120.500 0.195 0.000 2.854 38 R HA 0.853 5.101 4.340 -0.152 0.000 0.271 38 R C -1.058 175.256 176.300 0.024 0.000 0.996 38 R CA -0.877 55.140 56.100 -0.138 0.000 0.961 38 R CB 2.348 32.257 30.300 -0.652 0.000 1.182 38 R HN 0.656 nan 8.270 nan 0.000 0.479 39 Q N 1.827 121.598 119.800 -0.048 0.000 2.406 39 Q HA 0.358 4.606 4.340 -0.152 0.000 0.244 39 Q C -2.669 173.340 176.000 0.014 0.000 0.884 39 Q CA -2.120 53.722 55.803 0.064 0.000 0.813 39 Q CB 2.632 31.500 28.738 0.216 0.000 1.368 39 Q HN 0.487 nan 8.270 nan 0.000 0.439 40 P HA 0.132 nan 4.420 nan 0.000 0.269 40 P C -2.557 174.771 177.300 0.047 0.000 1.209 40 P CA -1.027 62.095 63.100 0.036 0.000 0.776 40 P CB 0.047 31.773 31.700 0.044 0.000 0.876 41 P HA -0.030 nan 4.420 nan 0.000 0.258 41 P C 1.007 178.337 177.300 0.051 0.000 1.172 41 P CA 1.647 64.776 63.100 0.048 0.000 0.762 41 P CB -0.306 31.425 31.700 0.052 0.000 0.764 42 G N 1.665 110.494 108.800 0.048 0.000 2.153 42 G HA2 -0.236 3.632 3.960 -0.152 0.000 0.252 42 G HA3 -0.236 3.632 3.960 -0.152 0.000 0.252 42 G C 0.262 175.187 174.900 0.042 0.000 0.994 42 G CA 0.096 45.223 45.100 0.044 0.000 0.698 42 G HN 0.479 nan 8.290 nan 0.000 0.521 43 K N -0.419 120.010 120.400 0.047 0.000 2.316 43 K HA 0.856 5.084 4.320 -0.152 0.000 0.234 43 K C 0.614 177.245 176.600 0.051 0.000 1.054 43 K CA -0.093 56.222 56.287 0.046 0.000 0.879 43 K CB 1.282 33.811 32.500 0.048 0.000 1.252 43 K HN 0.573 nan 8.250 nan 0.000 0.471 44 A N 0.744 123.595 122.820 0.052 0.000 2.313 44 A HA 0.408 4.637 4.320 -0.152 0.000 0.261 44 A C 0.120 177.755 177.584 0.086 0.000 1.090 44 A CA -0.435 51.637 52.037 0.058 0.000 0.807 44 A CB -0.103 18.929 19.000 0.054 0.000 1.055 44 A HN 0.550 nan 8.150 nan 0.000 0.492 45 L N 0.740 122.023 121.223 0.100 0.000 2.456 45 L HA 0.240 4.489 4.340 -0.152 0.000 0.272 45 L C 0.729 177.711 176.870 0.186 0.000 1.189 45 L CA 0.377 55.314 54.840 0.161 0.000 0.846 45 L CB 0.376 42.539 42.059 0.173 0.000 1.111 45 L HN 0.850 nan 8.230 nan 0.000 0.475 46 E N 2.940 123.273 120.200 0.223 0.000 2.255 46 E HA 0.105 4.364 4.350 -0.152 0.000 0.256 46 E C -1.415 175.382 176.600 0.327 0.000 0.887 46 E CA -0.789 55.752 56.400 0.235 0.000 0.782 46 E CB 0.974 30.762 29.700 0.147 0.000 1.214 46 E HN 0.485 nan 8.360 nan 0.000 0.417 47 W N 6.233 127.657 121.300 0.208 0.000 2.251 47 W HA 0.128 4.692 4.660 -0.161 0.000 0.327 47 W C -0.256 176.394 176.519 0.219 0.000 1.361 47 W CA 0.156 57.651 57.345 0.250 0.000 1.234 47 W CB 0.590 30.196 29.460 0.242 0.000 1.212 47 W HN 0.700 nan 8.180 nan 0.000 0.557 48 L N 4.993 125.982 121.223 -0.389 0.000 2.362 48 L HA 0.553 4.801 4.340 -0.152 0.000 0.204 48 L C 1.282 177.685 176.870 -0.778 0.000 1.060 48 L CA 0.561 55.218 54.840 -0.305 0.000 0.827 48 L CB -0.625 41.469 42.059 0.058 0.000 1.027 48 L HN 0.630 nan 8.230 nan 0.000 0.474 49 G N -0.438 107.454 108.800 -1.513 0.000 2.316 49 G HA2 0.384 4.252 3.960 -0.152 0.000 0.296 49 G HA3 0.384 4.252 3.960 -0.152 0.000 0.296 49 G C -1.993 172.552 174.900 -0.591 0.000 1.399 49 G CA -0.423 43.833 45.100 -1.407 0.000 0.833 49 G HN -0.081 nan 8.290 nan 0.000 0.565 50 F N -1.016 118.897 119.950 -0.062 0.000 2.675 50 F HA 0.926 5.390 4.527 -0.104 0.000 0.324 50 F C -0.827 174.971 175.800 -0.004 0.000 1.106 50 F CA -2.308 55.764 58.000 0.119 0.000 0.970 50 F CB 1.146 40.380 39.000 0.391 0.000 1.385 50 F HN 0.725 nan 8.300 nan 0.000 0.489 51 I N 0.363 121.187 120.570 0.424 0.000 3.294 51 I HA 0.590 4.669 4.170 -0.152 0.000 0.311 51 I C 1.254 177.296 176.117 -0.124 0.000 1.111 51 I CA -0.442 60.978 61.300 0.200 0.000 0.976 51 I CB 2.000 40.093 38.000 0.155 0.000 1.260 51 I HN 1.117 nan 8.210 nan 0.000 0.474 52 A N 1.998 124.636 122.820 -0.302 0.000 4.391 52 A HA -0.334 3.895 4.320 -0.152 0.000 0.241 52 A C 1.484 178.961 177.584 -0.178 0.000 1.011 52 A CA 2.490 54.416 52.037 -0.185 0.000 1.066 52 A CB -1.345 17.587 19.000 -0.114 0.000 1.053 52 A HN 0.698 nan 8.150 nan 0.000 0.519 53 K N -1.741 118.521 120.400 -0.230 0.000 2.374 53 K HA 0.335 4.563 4.320 -0.152 0.000 0.196 53 K C 1.265 177.746 176.600 -0.198 0.000 1.023 53 K CA 0.960 57.141 56.287 -0.177 0.000 1.103 53 K CB 0.033 32.429 32.500 -0.174 0.000 0.848 53 K HN 1.596 nan 8.250 nan 0.000 0.528 54 G N 1.422 110.035 108.800 -0.312 0.000 2.132 54 G HA2 -0.295 3.574 3.960 -0.152 0.000 0.228 54 G HA3 -0.295 3.574 3.960 -0.152 0.000 0.228 54 G C -0.241 174.600 174.900 -0.098 0.000 1.000 54 G CA -0.116 44.854 45.100 -0.218 0.000 0.693 54 G HN 0.208 nan 8.290 nan 0.000 0.515 55 Y N -0.924 119.323 120.300 -0.089 0.000 3.491 55 Y HA -0.273 4.197 4.550 -0.134 0.000 0.215 55 Y C 1.622 177.493 175.900 -0.048 0.000 1.219 55 Y CA 1.369 59.416 58.100 -0.087 0.000 1.485 55 Y CB -2.777 35.660 38.460 -0.039 0.000 1.450 55 Y HN 1.000 nan 8.280 nan 0.000 0.603 56 T N -1.952 112.624 114.554 0.037 0.000 2.904 56 T HA 0.587 4.845 4.350 -0.152 0.000 0.290 56 T C 0.566 175.314 174.700 0.080 0.000 1.018 56 T CA -0.247 61.889 62.100 0.060 0.000 1.075 56 T CB 2.140 71.032 68.868 0.040 0.000 0.986 56 T HN 0.397 nan 8.240 nan 0.000 0.523 57 T N 0.155 114.740 114.554 0.050 0.000 2.895 57 T HA 0.674 4.933 4.350 -0.152 0.000 0.283 57 T C -0.902 173.647 174.700 -0.251 0.000 1.014 57 T CA -1.028 61.019 62.100 -0.088 0.000 1.037 57 T CB 1.555 70.340 68.868 -0.139 0.000 1.006 57 T HN 0.657 nan 8.240 nan 0.000 0.468 58 E N 1.267 121.144 120.200 -0.538 0.000 2.340 58 E HA 0.461 4.719 4.350 -0.152 0.000 0.273 58 E C -1.490 174.651 176.600 -0.767 0.000 0.891 58 E CA -0.605 55.476 56.400 -0.532 0.000 0.757 58 E CB 2.333 31.766 29.700 -0.445 0.000 1.231 58 E HN 0.775 nan 8.360 nan 0.000 0.439 59 Y N -0.579 119.704 120.300 -0.029 0.000 2.576 59 Y HA 0.311 4.774 4.550 -0.144 0.000 0.346 59 Y C 0.694 176.633 175.900 0.065 0.000 1.018 59 Y CA -1.102 56.947 58.100 -0.085 0.000 1.050 59 Y CB 1.580 40.005 38.460 -0.059 0.000 1.280 59 Y HN 0.403 nan 8.280 nan 0.000 0.474 60 S N 0.409 116.235 115.700 0.211 0.000 2.585 60 S HA 0.411 4.790 4.470 -0.152 0.000 0.273 60 S C 1.224 175.911 174.600 0.146 0.000 1.339 60 S CA -0.239 58.126 58.200 0.275 0.000 1.028 60 S CB 1.354 64.723 63.200 0.282 0.000 0.906 60 S HN 0.992 nan 8.310 nan 0.000 0.528 61 A N 2.929 125.824 122.820 0.125 0.000 1.896 61 A HA -0.210 4.018 4.320 -0.152 0.000 0.220 61 A C 2.548 180.142 177.584 0.017 0.000 1.206 61 A CA 2.888 54.965 52.037 0.066 0.000 0.647 61 A CB -2.024 17.011 19.000 0.059 0.000 0.828 61 A HN 1.611 nan 8.150 nan 0.000 0.455 62 S N -0.551 115.153 115.700 0.006 0.000 2.400 62 S HA -0.123 4.256 4.470 -0.152 0.000 0.232 62 S C 1.463 175.977 174.600 -0.144 0.000 1.025 62 S CA 1.792 59.961 58.200 -0.052 0.000 0.993 62 S CB -0.968 62.207 63.200 -0.041 0.000 0.808 62 S HN 1.412 nan 8.310 nan 0.000 0.478 63 V N -2.617 117.195 119.914 -0.170 0.000 3.528 63 V HA 0.437 4.466 4.120 -0.152 0.000 0.294 63 V C 0.213 176.163 176.094 -0.240 0.000 1.404 63 V CA -0.826 61.267 62.300 -0.346 0.000 1.065 63 V CB -0.735 30.769 31.823 -0.533 0.000 0.904 63 V HN 0.173 nan 8.190 nan 0.000 0.435 64 K N 1.701 122.032 120.400 -0.116 0.000 2.524 64 K HA 0.376 4.604 4.320 -0.152 0.000 0.279 64 K C 1.360 177.887 176.600 -0.121 0.000 0.993 64 K CA 1.143 57.374 56.287 -0.093 0.000 1.030 64 K CB 0.286 32.786 32.500 -0.000 0.000 0.891 64 K HN 0.731 nan 8.250 nan 0.000 0.488 65 G N 2.051 110.765 108.800 -0.145 0.000 2.189 65 G HA2 -0.335 3.534 3.960 -0.152 0.000 0.267 65 G HA3 -0.335 3.534 3.960 -0.152 0.000 0.267 65 G C 0.856 175.699 174.900 -0.094 0.000 0.975 65 G CA 0.879 45.918 45.100 -0.102 0.000 0.644 65 G HN 0.702 nan 8.290 nan 0.000 0.537 66 R N -1.955 118.475 120.500 -0.116 0.000 2.428 66 R HA 0.452 4.701 4.340 -0.152 0.000 0.193 66 R C 0.078 176.521 176.300 0.239 0.000 0.852 66 R CA 0.008 56.104 56.100 -0.006 0.000 1.055 66 R CB 0.407 30.650 30.300 -0.095 0.000 1.343 66 R HN 0.164 nan 8.270 nan 0.000 0.655 67 F N 0.074 119.867 119.950 -0.263 0.000 2.470 67 F HA 0.523 4.957 4.527 -0.155 0.000 0.329 67 F C 0.036 175.559 175.800 -0.463 0.000 1.072 67 F CA -0.883 56.949 58.000 -0.279 0.000 0.989 67 F CB 2.112 40.999 39.000 -0.188 0.000 1.193 67 F HN -0.271 nan 8.300 nan 0.000 0.481 68 T N 3.692 118.171 114.554 -0.125 0.000 2.916 68 T HA 0.664 4.923 4.350 -0.152 0.000 0.298 68 T C -0.680 174.104 174.700 0.140 0.000 1.031 68 T CA -0.422 61.635 62.100 -0.073 0.000 0.993 68 T CB 1.416 70.246 68.868 -0.063 0.000 1.045 68 T HN 0.278 nan 8.240 nan 0.000 0.454 69 I N 2.950 123.765 120.570 0.409 0.000 2.530 69 I HA 0.691 4.769 4.170 -0.152 0.000 0.297 69 I C 0.098 176.391 176.117 0.294 0.000 1.011 69 I CA -0.633 60.879 61.300 0.355 0.000 1.107 69 I CB 2.069 40.326 38.000 0.427 0.000 1.285 69 I HN 0.729 nan 8.210 nan 0.000 0.436 70 S N 5.225 121.107 115.700 0.304 0.000 2.625 70 S HA 0.772 5.150 4.470 -0.152 0.000 0.271 70 S C -1.099 173.692 174.600 0.319 0.000 1.161 70 S CA -1.139 57.217 58.200 0.259 0.000 0.820 70 S CB 2.509 65.831 63.200 0.202 0.000 1.137 70 S HN 0.775 nan 8.310 nan 0.000 0.470 71 R N 0.132 120.768 120.500 0.226 0.000 2.604 71 R HA 0.580 4.828 4.340 -0.152 0.000 0.281 71 R C -2.090 174.315 176.300 0.174 0.000 1.020 71 R CA -0.640 55.593 56.100 0.223 0.000 0.899 71 R CB 1.417 31.823 30.300 0.177 0.000 1.205 71 R HN 0.575 nan 8.270 nan 0.000 0.450 72 D N 2.149 122.670 120.400 0.203 0.000 2.441 72 D HA 0.143 4.691 4.640 -0.152 0.000 0.221 72 D C -0.162 176.196 176.300 0.096 0.000 1.156 72 D CA -0.303 53.779 54.000 0.136 0.000 0.896 72 D CB 0.635 41.545 40.800 0.184 0.000 1.028 72 D HN 0.669 nan 8.370 nan 0.000 0.509 73 N N 0.854 119.605 118.700 0.084 0.000 2.459 73 N HA -0.134 4.515 4.740 -0.152 0.000 0.181 73 N C 1.670 177.233 175.510 0.087 0.000 1.046 73 N CA 0.658 53.805 53.050 0.162 0.000 0.904 73 N CB 0.313 38.812 38.487 0.020 0.000 0.964 73 N HN 0.352 nan 8.380 nan 0.000 0.444 74 S N 0.076 115.790 115.700 0.024 0.000 2.436 74 S HA -0.021 4.358 4.470 -0.152 0.000 0.228 74 S C 1.554 176.126 174.600 -0.046 0.000 1.014 74 S CA 0.576 58.775 58.200 -0.001 0.000 0.950 74 S CB 0.148 63.348 63.200 0.000 0.000 0.784 74 S HN 0.272 nan 8.310 nan 0.000 0.504 75 Q N 0.432 120.181 119.800 -0.084 0.000 2.217 75 Q HA 0.336 4.584 4.340 -0.152 0.000 0.217 75 Q C -0.475 175.333 176.000 -0.319 0.000 0.844 75 Q CA 0.000 55.713 55.803 -0.150 0.000 0.957 75 Q CB 0.685 29.360 28.738 -0.104 0.000 1.127 75 Q HN 0.492 nan 8.270 nan 0.000 0.503 76 S N 1.032 116.454 115.700 -0.463 0.000 3.628 76 S HA -0.162 4.217 4.470 -0.152 0.000 0.373 76 S C -0.201 173.668 174.600 -1.218 0.000 0.968 76 S CA 0.511 57.986 58.200 -1.208 0.000 1.215 76 S CB -1.451 61.210 63.200 -0.899 0.000 0.912 76 S HN 0.360 nan 8.310 nan 0.000 0.495 77 I N 0.941 121.027 120.570 -0.807 0.000 2.465 77 I HA 0.557 4.635 4.170 -0.152 0.000 0.291 77 I C -0.072 175.740 176.117 -0.509 0.000 1.014 77 I CA -0.917 60.010 61.300 -0.622 0.000 1.093 77 I CB 1.615 39.303 38.000 -0.520 0.000 1.267 77 I HN 0.206 nan 8.210 nan 0.000 0.431 78 L N 7.079 128.098 121.223 -0.339 0.000 2.360 78 L HA 0.564 4.813 4.340 -0.152 0.000 0.271 78 L C -1.497 175.294 176.870 -0.131 0.000 1.057 78 L CA 0.072 54.882 54.840 -0.051 0.000 0.803 78 L CB 0.904 43.015 42.059 0.088 0.000 1.207 78 L HN 0.317 nan 8.230 nan 0.000 0.445 79 Y N 3.898 124.450 120.300 0.420 0.000 2.545 79 Y HA 0.669 5.128 4.550 -0.151 0.000 0.348 79 Y C -0.985 175.005 175.900 0.150 0.000 1.002 79 Y CA -0.872 57.390 58.100 0.271 0.000 1.039 79 Y CB 1.959 40.478 38.460 0.098 0.000 1.271 79 Y HN 0.513 nan 8.280 nan 0.000 0.467 80 L N 2.959 124.096 121.223 -0.143 0.000 2.415 80 L HA 0.524 4.773 4.340 -0.152 0.000 0.268 80 L C -0.935 175.660 176.870 -0.458 0.000 0.984 80 L CA -0.598 53.885 54.840 -0.595 0.000 0.853 80 L CB 1.362 42.489 42.059 -1.554 0.000 1.215 80 L HN 0.681 nan 8.230 nan 0.000 0.419 81 Q N 4.373 123.986 119.800 -0.311 0.000 2.259 81 Q HA 0.847 5.096 4.340 -0.152 0.000 0.249 81 Q C -1.752 173.988 176.000 -0.433 0.000 0.914 81 Q CA 0.062 55.685 55.803 -0.300 0.000 0.904 81 Q CB 1.164 29.799 28.738 -0.171 0.000 1.213 81 Q HN 0.732 nan 8.270 nan 0.000 0.428 82 L N 2.881 124.135 121.223 0.051 0.000 2.731 82 L HA 0.542 4.790 4.340 -0.152 0.000 0.256 82 L C -1.136 175.771 176.870 0.062 0.000 0.947 82 L CA -0.929 53.958 54.840 0.079 0.000 0.914 82 L CB 2.054 44.136 42.059 0.038 0.000 1.470 82 L HN 0.699 nan 8.230 nan 0.000 0.421 83 R N 0.504 121.051 120.500 0.078 0.000 2.950 83 R HA 0.782 5.031 4.340 -0.152 0.000 0.253 83 R C 0.612 176.956 176.300 0.074 0.000 1.168 83 R CA -0.204 55.932 56.100 0.060 0.000 1.014 83 R CB 0.683 31.009 30.300 0.044 0.000 1.228 83 R HN 0.582 nan 8.270 nan 0.000 0.487 84 A N 0.557 123.416 122.820 0.064 0.000 1.978 84 A HA -0.189 4.039 4.320 -0.152 0.000 0.220 84 A C 1.332 178.965 177.584 0.082 0.000 1.170 84 A CA 1.762 53.844 52.037 0.074 0.000 0.636 84 A CB -0.673 18.366 19.000 0.063 0.000 0.810 84 A HN 0.803 nan 8.150 nan 0.000 0.448 85 E N 0.542 120.784 120.200 0.070 0.000 2.401 85 E HA -0.108 4.150 4.350 -0.152 0.000 0.199 85 E C 0.677 177.335 176.600 0.096 0.000 1.023 85 E CA 1.093 57.533 56.400 0.067 0.000 0.859 85 E CB -0.076 29.649 29.700 0.043 0.000 0.780 85 E HN 0.581 nan 8.360 nan 0.000 0.523 86 D N -0.285 120.197 120.400 0.137 0.000 2.339 86 D HA 0.046 4.595 4.640 -0.152 0.000 0.217 86 D C -0.156 176.303 176.300 0.265 0.000 1.050 86 D CA 0.189 54.331 54.000 0.237 0.000 0.856 86 D CB 0.233 41.215 40.800 0.303 0.000 0.922 86 D HN -0.082 nan 8.370 nan 0.000 0.518 87 S N 0.850 116.654 115.700 0.173 0.000 2.506 87 S HA 0.422 4.800 4.470 -0.152 0.000 0.291 87 S C 0.204 174.892 174.600 0.148 0.000 1.230 87 S CA -0.204 58.090 58.200 0.157 0.000 1.107 87 S CB 0.454 63.722 63.200 0.113 0.000 0.942 87 S HN 0.341 nan 8.310 nan 0.000 0.502 88 A N 3.592 126.531 122.820 0.198 0.000 2.566 88 A HA 0.652 4.880 4.320 -0.152 0.000 0.290 88 A C -0.467 177.173 177.584 0.093 0.000 1.071 88 A CA -0.897 51.182 52.037 0.071 0.000 0.658 88 A CB 0.718 19.655 19.000 -0.105 0.000 1.285 88 A HN 0.453 nan 8.150 nan 0.000 0.427 89 T N 1.476 116.004 114.554 -0.044 0.000 2.832 89 T HA 0.517 4.776 4.350 -0.152 0.000 0.296 89 T C -1.237 173.319 174.700 -0.240 0.000 0.968 89 T CA 0.822 62.857 62.100 -0.110 0.000 1.107 89 T CB -0.263 68.467 68.868 -0.229 0.000 0.916 89 T HN 0.309 nan 8.240 nan 0.000 0.517 90 Y N 2.666 122.862 120.300 -0.173 0.000 2.342 90 Y HA 0.433 4.890 4.550 -0.154 0.000 0.338 90 Y C -0.305 175.633 175.900 0.062 0.000 0.965 90 Y CA -1.101 57.010 58.100 0.018 0.000 1.159 90 Y CB 0.621 39.111 38.460 0.049 0.000 1.157 90 Y HN 0.571 nan 8.280 nan 0.000 0.486 91 Y N 1.956 122.544 120.300 0.481 0.000 2.361 91 Y HA 0.509 4.967 4.550 -0.153 0.000 0.332 91 Y C 0.395 176.430 175.900 0.225 0.000 1.101 91 Y CA -1.329 57.010 58.100 0.398 0.000 1.137 91 Y CB 1.121 39.878 38.460 0.496 0.000 1.207 91 Y HN 0.681 nan 8.280 nan 0.000 0.463 92 c N 0.881 119.478 118.600 -0.004 0.000 2.391 92 c HA 1.002 5.480 4.570 -0.152 0.000 0.339 92 c C -0.097 173.747 174.090 -0.410 0.000 1.205 92 c CA -0.772 55.171 56.329 -0.643 0.000 1.937 92 c CB 0.071 41.949 42.510 -1.054 0.000 2.341 92 c HN 1.005 nan 8.230 nan 0.000 0.516 93 A N 3.206 125.633 122.820 -0.654 0.000 2.422 93 A HA 0.766 4.995 4.320 -0.152 0.000 0.302 93 A C -0.459 176.692 177.584 -0.720 0.000 1.041 93 A CA -0.643 50.882 52.037 -0.854 0.000 0.708 93 A CB 0.961 19.003 19.000 -1.597 0.000 1.257 93 A HN 1.024 nan 8.150 nan 0.000 0.414 94 R N 1.640 121.815 120.500 -0.541 0.000 2.401 94 R HA 0.204 4.452 4.340 -0.152 0.000 0.299 94 R C -0.691 175.382 176.300 -0.380 0.000 1.064 94 R CA -0.079 55.764 56.100 -0.429 0.000 1.000 94 R CB 0.398 30.361 30.300 -0.563 0.000 0.973 94 R HN 0.869 nan 8.270 nan 0.000 0.438 95 D N 3.063 123.326 120.400 -0.229 0.000 2.530 95 D HA 0.179 4.727 4.640 -0.152 0.000 0.282 95 D C 0.387 176.748 176.300 0.102 0.000 1.204 95 D CA -0.628 53.340 54.000 -0.053 0.000 1.093 95 D CB 0.561 41.344 40.800 -0.030 0.000 1.154 95 D HN 0.533 nan 8.370 nan 0.000 0.593 96 I N -0.903 119.634 120.570 -0.055 0.000 2.836 96 I HA 0.205 4.284 4.170 -0.152 0.000 0.285 96 I C -0.136 175.841 176.117 -0.233 0.000 1.174 96 I CA -0.218 60.972 61.300 -0.184 0.000 1.405 96 I CB 0.866 38.609 38.000 -0.428 0.000 1.385 96 I HN 0.153 nan 8.210 nan 0.000 0.594 97 S N 3.121 118.646 115.700 -0.291 0.000 2.399 97 S HA 0.494 4.873 4.470 -0.152 0.000 0.215 97 S C -2.196 172.221 174.600 -0.306 0.000 1.456 97 S CA -1.034 56.888 58.200 -0.463 0.000 1.199 97 S CB 1.104 63.677 63.200 -1.045 0.000 1.063 97 S HN 0.644 nan 8.310 nan 0.000 0.476 98 P HA 0.230 nan 4.420 nan 0.000 0.251 98 P C 0.739 177.963 177.300 -0.128 0.000 1.223 98 P CA 0.143 63.130 63.100 -0.188 0.000 0.796 98 P CB 0.257 31.832 31.700 -0.207 0.000 1.068 99 S N -1.331 114.293 115.700 -0.127 0.000 2.523 99 S HA 0.257 4.636 4.470 -0.152 0.000 0.217 99 S C 0.309 174.854 174.600 -0.092 0.000 0.996 99 S CA -0.267 57.877 58.200 -0.092 0.000 0.921 99 S CB -0.292 62.861 63.200 -0.079 0.000 0.829 99 S HN 0.120 nan 8.310 nan 0.000 0.495 100 F N 1.667 121.601 119.950 -0.027 0.000 2.313 100 F HA 0.417 4.846 4.527 -0.165 0.000 0.369 100 F C 1.371 177.131 175.800 -0.066 0.000 1.109 100 F CA -1.112 56.805 58.000 -0.139 0.000 1.132 100 F CB 0.887 39.663 39.000 -0.375 0.000 1.291 100 F HN 0.148 nan 8.300 nan 0.000 0.496 101 A N 3.711 126.544 122.820 0.022 0.000 1.968 101 A HA -0.024 4.205 4.320 -0.152 0.000 0.217 101 A C -0.223 177.109 177.584 -0.419 0.000 1.169 101 A CA 1.220 53.124 52.037 -0.221 0.000 0.638 101 A CB -0.160 18.656 19.000 -0.305 0.000 0.812 101 A HN 0.652 nan 8.150 nan 0.000 0.446 102 Y N -3.210 117.068 120.300 -0.037 0.000 2.492 102 Y HA 0.520 4.973 4.550 -0.161 0.000 0.346 102 Y C -1.030 174.855 175.900 -0.024 0.000 0.997 102 Y CA -1.062 57.048 58.100 0.016 0.000 1.025 102 Y CB 1.321 39.686 38.460 -0.158 0.000 1.263 102 Y HN 0.263 nan 8.280 nan 0.000 0.454 103 W N 0.574 121.929 121.300 0.092 0.000 2.864 103 W HA 0.714 5.290 4.660 -0.140 0.000 0.343 103 W C 0.304 176.875 176.519 0.088 0.000 1.109 103 W CA -1.394 55.983 57.345 0.053 0.000 1.192 103 W CB 1.300 30.765 29.460 0.007 0.000 1.426 103 W HN 0.708 nan 8.180 nan 0.000 0.529 104 G N 1.140 110.138 108.800 0.329 0.000 2.651 104 G HA2 0.248 4.117 3.960 -0.152 0.000 0.260 104 G HA3 0.248 4.117 3.960 -0.152 0.000 0.260 104 G C 0.634 175.746 174.900 0.354 0.000 1.216 104 G CA -0.335 44.921 45.100 0.261 0.000 0.913 104 G HN 0.508 nan 8.290 nan 0.000 0.535 105 Q N -0.164 119.781 119.800 0.243 0.000 2.451 105 Q HA 0.215 4.463 4.340 -0.152 0.000 0.206 105 Q C 0.881 177.017 176.000 0.225 0.000 0.947 105 Q CA 0.871 56.811 55.803 0.228 0.000 0.937 105 Q CB -0.576 28.239 28.738 0.128 0.000 1.025 105 Q HN 1.829 nan 8.270 nan 0.000 0.511 106 G N 0.500 109.410 108.800 0.184 0.000 2.728 106 G HA2 -0.194 3.675 3.960 -0.152 0.000 0.686 106 G HA3 -0.194 3.675 3.960 -0.152 0.000 0.686 106 G C -0.990 173.877 174.900 -0.055 0.000 1.337 106 G CA -0.019 45.021 45.100 -0.101 0.000 0.861 106 G HN 0.398 nan 8.290 nan 0.000 0.597 107 T N 1.213 115.748 114.554 -0.032 0.000 2.840 107 T HA 0.538 4.797 4.350 -0.152 0.000 0.287 107 T C 0.012 174.714 174.700 0.004 0.000 0.991 107 T CA -0.498 61.599 62.100 -0.006 0.000 0.964 107 T CB 1.002 69.883 68.868 0.023 0.000 0.954 107 T HN 1.422 nan 8.240 nan 0.000 0.438 108 L N 7.046 128.252 121.223 -0.028 0.000 2.361 108 L HA 0.547 4.796 4.340 -0.152 0.000 0.278 108 L C -0.707 176.158 176.870 -0.009 0.000 1.113 108 L CA 0.230 55.065 54.840 -0.007 0.000 0.849 108 L CB 0.520 42.548 42.059 -0.052 0.000 1.155 108 L HN 0.457 nan 8.230 nan 0.000 0.452 109 V N 4.368 124.319 119.914 0.061 0.000 2.398 109 V HA 0.534 4.563 4.120 -0.152 0.000 0.286 109 V C 0.191 176.306 176.094 0.034 0.000 1.026 109 V CA -0.393 61.904 62.300 -0.006 0.000 0.868 109 V CB 1.548 33.304 31.823 -0.112 0.000 0.982 109 V HN 0.862 nan 8.190 nan 0.000 0.443 110 T N 3.958 118.506 114.554 -0.011 0.000 2.841 110 T HA 0.583 4.842 4.350 -0.152 0.000 0.285 110 T C -0.930 173.794 174.700 0.040 0.000 0.991 110 T CA -0.483 61.626 62.100 0.014 0.000 0.966 110 T CB 1.426 70.264 68.868 -0.050 0.000 0.962 110 T HN 0.315 nan 8.240 nan 0.000 0.438 111 V N 4.833 124.792 119.914 0.074 0.000 2.304 111 V HA 0.690 4.719 4.120 -0.152 0.000 0.269 111 V C 0.294 176.451 176.094 0.105 0.000 1.036 111 V CA -0.471 61.873 62.300 0.074 0.000 0.840 111 V CB 0.358 32.222 31.823 0.069 0.000 1.036 111 V HN 0.997 nan 8.190 nan 0.000 0.466 112 S N 3.443 119.218 115.700 0.125 0.000 2.537 112 S HA 0.665 5.044 4.470 -0.152 0.000 0.270 112 S C 0.642 175.301 174.600 0.098 0.000 1.142 112 S CA 0.187 58.473 58.200 0.143 0.000 0.870 112 S CB 2.105 65.482 63.200 0.295 0.000 1.112 112 S HN 0.862 nan 8.310 nan 0.000 0.466 113 A N 2.595 125.438 122.820 0.039 0.000 2.235 113 A HA 0.592 4.821 4.320 -0.152 0.000 0.208 113 A C 1.272 178.848 177.584 -0.013 0.000 1.172 113 A CA 0.916 52.959 52.037 0.011 0.000 0.786 113 A CB -0.943 18.051 19.000 -0.010 0.000 0.804 113 A HN 1.226 nan 8.150 nan 0.000 0.479 114 A N -0.595 122.202 122.820 -0.039 0.000 2.267 114 A HA 0.521 4.749 4.320 -0.152 0.000 0.276 114 A C 0.469 178.038 177.584 -0.024 0.000 1.336 114 A CA 0.343 52.287 52.037 -0.155 0.000 0.815 114 A CB -0.226 18.452 19.000 -0.537 0.000 1.256 114 A HN 0.222 nan 8.150 nan 0.000 0.512 115 T N 0.858 115.374 114.554 -0.064 0.000 2.786 115 T HA 0.423 4.682 4.350 -0.152 0.000 0.283 115 T C -0.341 174.506 174.700 0.244 0.000 0.992 115 T CA -0.064 62.085 62.100 0.081 0.000 0.954 115 T CB 0.803 69.703 68.868 0.054 0.000 0.934 115 T HN 0.539 nan 8.240 nan 0.000 0.440 116 T N 3.769 118.478 114.554 0.258 0.000 2.736 116 T HA 0.210 4.469 4.350 -0.152 0.000 0.275 116 T C 0.495 175.365 174.700 0.283 0.000 0.962 116 T CA 0.429 62.708 62.100 0.298 0.000 1.214 116 T CB -0.231 68.755 68.868 0.198 0.000 0.904 116 T HN 0.634 nan 8.240 nan 0.000 0.529 117 T N 2.402 117.169 114.554 0.354 0.000 2.906 117 T HA 0.623 4.881 4.350 -0.152 0.000 0.302 117 T C 0.152 174.951 174.700 0.165 0.000 1.002 117 T CA -0.792 61.471 62.100 0.273 0.000 0.988 117 T CB 0.658 69.731 68.868 0.341 0.000 0.972 117 T HN 0.659 nan 8.240 nan 0.000 0.447 118 A N 6.885 129.753 122.820 0.080 0.000 2.507 118 A HA 0.565 4.793 4.320 -0.152 0.000 0.235 118 A C -2.081 175.442 177.584 -0.101 0.000 1.070 118 A CA -0.841 51.144 52.037 -0.087 0.000 0.768 118 A CB -0.308 18.706 19.000 0.024 0.000 1.011 118 A HN 0.749 nan 8.150 nan 0.000 0.502 119 P HA 0.292 nan 4.420 nan 0.000 0.279 119 P C -0.576 176.652 177.300 -0.121 0.000 1.252 119 P CA -0.346 62.719 63.100 -0.058 0.000 0.811 119 P CB 1.107 32.754 31.700 -0.088 0.000 1.035 120 S N 0.079 115.679 115.700 -0.167 0.000 2.541 120 S HA 0.415 4.793 4.470 -0.152 0.000 0.283 120 S C -0.212 174.064 174.600 -0.540 0.000 1.196 120 S CA -0.584 57.395 58.200 -0.368 0.000 1.062 120 S CB 0.774 63.710 63.200 -0.439 0.000 1.009 120 S HN 0.196 nan 8.310 nan 0.000 0.502 121 V N 4.340 123.919 119.914 -0.559 0.000 2.326 121 V HA 0.368 4.396 4.120 -0.152 0.000 0.281 121 V C -1.387 174.460 176.094 -0.411 0.000 1.015 121 V CA -0.695 61.355 62.300 -0.417 0.000 0.823 121 V CB 0.017 31.694 31.823 -0.243 0.000 1.009 121 V HN 0.758 nan 8.190 nan 0.000 0.436 122 Y N 6.192 126.491 120.300 -0.002 0.000 2.361 122 Y HA 0.567 5.026 4.550 -0.152 0.000 0.332 122 Y C -2.004 173.906 175.900 0.017 0.000 1.101 122 Y CA -3.264 54.840 58.100 0.008 0.000 1.137 122 Y CB 1.121 39.590 38.460 0.014 0.000 1.207 122 Y HN 0.381 nan 8.280 nan 0.000 0.463 123 P HA 0.232 nan 4.420 nan 0.000 0.278 123 P C -0.989 176.385 177.300 0.124 0.000 1.238 123 P CA -0.184 62.995 63.100 0.132 0.000 0.794 123 P CB 1.405 33.181 31.700 0.125 0.000 0.955 124 L N 3.187 124.471 121.223 0.101 0.000 2.318 124 L HA 0.438 4.687 4.340 -0.152 0.000 0.277 124 L C 0.203 177.081 176.870 0.013 0.000 1.008 124 L CA -0.849 54.029 54.840 0.063 0.000 0.846 124 L CB 1.514 43.610 42.059 0.063 0.000 1.220 124 L HN 0.208 nan 8.230 nan 0.000 0.423 125 V N 1.361 121.293 119.914 0.030 0.000 2.876 125 V HA 0.717 4.746 4.120 -0.152 0.000 0.312 125 V C -2.533 173.594 176.094 0.055 0.000 1.085 125 V CA -2.258 60.056 62.300 0.023 0.000 0.945 125 V CB 1.544 33.444 31.823 0.127 0.000 1.017 125 V HN 0.418 nan 8.190 nan 0.000 0.428 126 P HA 0.322 nan 4.420 nan 0.000 0.268 126 P C 0.626 177.972 177.300 0.077 0.000 1.208 126 P CA 0.625 63.763 63.100 0.063 0.000 0.777 126 P CB 0.324 32.070 31.700 0.077 0.000 0.875 134 S N -0.470 115.243 115.700 0.020 0.000 2.478 134 S HA 0.342 4.721 4.470 -0.152 0.000 0.222 134 S C 1.170 175.784 174.600 0.023 0.000 1.008 134 S CA 1.239 59.451 58.200 0.021 0.000 0.928 134 S CB -0.161 63.046 63.200 0.013 0.000 0.781 134 S HN 1.684 nan 8.310 nan 0.000 0.518 135 S N 0.183 115.894 115.700 0.017 0.000 2.566 135 S HA 0.783 5.162 4.470 -0.152 0.000 0.298 135 S C -0.936 173.672 174.600 0.013 0.000 1.083 135 S CA -0.679 57.527 58.200 0.009 0.000 0.978 135 S CB 1.919 65.112 63.200 -0.013 0.000 1.073 135 S HN 0.559 nan 8.310 nan 0.000 0.491 136 V N 1.553 121.467 119.914 0.000 0.000 2.709 136 V HA 0.726 4.754 4.120 -0.152 0.000 0.308 136 V C -0.950 175.073 176.094 -0.118 0.000 1.062 136 V CA -0.176 62.112 62.300 -0.019 0.000 0.901 136 V CB 2.177 34.039 31.823 0.066 0.000 1.003 136 V HN 1.129 nan 8.190 nan 0.000 0.425 137 T N 8.131 122.604 114.554 -0.136 0.000 2.771 137 T HA 0.696 4.954 4.350 -0.152 0.000 0.281 137 T C -0.361 174.188 174.700 -0.253 0.000 0.982 137 T CA -0.148 61.837 62.100 -0.192 0.000 0.978 137 T CB 0.955 69.744 68.868 -0.131 0.000 0.930 137 T HN 0.572 nan 8.240 nan 0.000 0.447 138 L N 1.589 122.598 121.223 -0.358 0.000 2.235 138 L HA 1.017 5.266 4.340 -0.152 0.000 0.260 138 L C 0.626 177.354 176.870 -0.237 0.000 1.025 138 L CA -1.030 53.599 54.840 -0.351 0.000 0.836 138 L CB 1.955 43.686 42.059 -0.548 0.000 1.395 138 L HN 0.835 nan 8.230 nan 0.000 0.443 139 G N -1.169 107.641 108.800 0.016 0.000 2.356 139 G HA2 0.445 4.313 3.960 -0.152 0.000 0.294 139 G HA3 0.445 4.313 3.960 -0.152 0.000 0.294 139 G C -2.244 172.886 174.900 0.383 0.000 1.423 139 G CA -0.505 44.790 45.100 0.325 0.000 0.806 139 G HN 0.585 nan 8.290 nan 0.000 0.527 140 c N 0.190 118.992 118.600 0.338 0.000 2.319 140 c HA 0.650 5.129 4.570 -0.152 0.000 0.323 140 c C 0.130 174.281 174.090 0.101 0.000 1.277 140 c CA -0.623 55.772 56.329 0.110 0.000 1.517 140 c CB 0.227 42.680 42.510 -0.095 0.000 2.206 140 c HN 0.792 nan 8.230 nan 0.000 0.486 141 L N 5.327 126.620 121.223 0.116 0.000 2.281 141 L HA 0.588 4.836 4.340 -0.152 0.000 0.285 141 L C -0.412 176.513 176.870 0.091 0.000 1.074 141 L CA 0.529 55.450 54.840 0.135 0.000 0.817 141 L CB 0.619 42.791 42.059 0.188 0.000 1.168 141 L HN 0.548 nan 8.230 nan 0.000 0.434 142 V N 6.130 126.101 119.914 0.093 0.000 2.334 142 V HA 0.542 4.571 4.120 -0.152 0.000 0.281 142 V C 0.017 176.222 176.094 0.184 0.000 1.016 142 V CA -0.722 61.625 62.300 0.078 0.000 0.832 142 V CB 0.841 32.712 31.823 0.081 0.000 0.999 142 V HN 0.750 nan 8.190 nan 0.000 0.439 143 K N 2.339 122.810 120.400 0.118 0.000 2.400 143 K HA 0.698 4.927 4.320 -0.152 0.000 0.246 143 K C 0.719 177.367 176.600 0.081 0.000 0.995 143 K CA -0.544 55.816 56.287 0.121 0.000 0.840 143 K CB 2.098 34.680 32.500 0.137 0.000 1.293 143 K HN 0.881 nan 8.250 nan 0.000 0.445 144 G N 1.561 110.365 108.800 0.007 0.000 2.295 144 G HA2 -0.274 3.594 3.960 -0.152 0.000 0.287 144 G HA3 -0.274 3.594 3.960 -0.152 0.000 0.287 144 G C -0.503 174.488 174.900 0.152 0.000 1.055 144 G CA 1.032 46.076 45.100 -0.094 0.000 0.922 144 G HN 0.605 nan 8.290 nan 0.000 0.503 145 Y N -2.212 118.239 120.300 0.252 0.000 2.446 145 Y HA 0.859 5.318 4.550 -0.153 0.000 0.338 145 Y C -0.518 175.655 175.900 0.456 0.000 1.055 145 Y CA -2.765 55.435 58.100 0.167 0.000 1.101 145 Y CB 1.609 39.960 38.460 -0.181 0.000 1.221 145 Y HN 0.306 nan 8.280 nan 0.000 0.460 146 F N 4.722 124.917 119.950 0.408 0.000 2.635 146 F HA 0.590 5.026 4.527 -0.152 0.000 0.314 146 F C -2.867 173.192 175.800 0.432 0.000 1.119 146 F CA -2.073 56.166 58.000 0.399 0.000 1.000 146 F CB 2.424 41.501 39.000 0.127 0.000 1.278 146 F HN 0.441 nan 8.300 nan 0.000 0.446 147 P HA 0.259 nan 4.420 nan 0.000 0.321 147 P C -0.942 176.322 177.300 -0.060 0.000 1.304 147 P CA -0.235 62.380 63.100 -0.809 0.000 0.759 147 P CB 1.072 32.249 31.700 -0.871 0.000 1.385 148 E N 0.057 120.103 120.200 -0.258 0.000 2.409 148 E HA 0.185 4.444 4.350 -0.152 0.000 0.257 148 E C -1.793 174.724 176.600 -0.139 0.000 1.150 148 E CA -1.095 55.212 56.400 -0.156 0.000 0.942 148 E CB -0.330 29.143 29.700 -0.378 0.000 0.979 148 E HN 0.449 nan 8.360 nan 0.000 0.447 149 P HA 0.280 nan 4.420 nan 0.000 0.309 149 P C -1.110 176.107 177.300 -0.139 0.000 1.302 149 P CA -0.541 62.502 63.100 -0.095 0.000 0.835 149 P CB 1.180 32.821 31.700 -0.098 0.000 1.324 150 V N -3.707 116.075 119.914 -0.221 0.000 2.823 150 V HA 0.860 4.889 4.120 -0.152 0.000 0.312 150 V C -0.386 175.614 176.094 -0.156 0.000 1.072 150 V CA -0.689 61.445 62.300 -0.278 0.000 0.937 150 V CB 1.136 32.615 31.823 -0.573 0.000 1.013 150 V HN 0.783 nan 8.190 nan 0.000 0.430 151 T N 0.345 114.820 114.554 -0.132 0.000 2.885 151 T HA 0.837 5.095 4.350 -0.152 0.000 0.285 151 T C -0.640 173.989 174.700 -0.119 0.000 1.019 151 T CA -0.750 61.295 62.100 -0.092 0.000 1.010 151 T CB 1.662 70.492 68.868 -0.064 0.000 1.022 151 T HN 0.947 nan 8.240 nan 0.000 0.466 152 V N 2.270 122.124 119.914 -0.099 0.000 2.540 152 V HA 0.624 4.653 4.120 -0.152 0.000 0.302 152 V C -0.161 175.842 176.094 -0.151 0.000 1.035 152 V CA -0.877 61.319 62.300 -0.173 0.000 0.873 152 V CB 1.680 33.414 31.823 -0.150 0.000 0.992 152 V HN 0.925 nan 8.190 nan 0.000 0.428 153 K N 2.458 122.692 120.400 -0.277 0.000 2.350 153 K HA 0.682 4.911 4.320 -0.152 0.000 0.241 153 K C -1.811 174.544 176.600 -0.409 0.000 0.994 153 K CA -0.560 55.620 56.287 -0.180 0.000 0.839 153 K CB 2.381 34.815 32.500 -0.109 0.000 1.244 153 K HN 0.573 nan 8.250 nan 0.000 0.443 154 W N 0.802 122.049 121.300 -0.088 0.000 2.785 154 W HA 0.306 4.874 4.660 -0.153 0.000 0.333 154 W C -0.347 176.132 176.519 -0.066 0.000 1.062 154 W CA -0.452 56.837 57.345 -0.094 0.000 1.233 154 W CB 1.201 30.622 29.460 -0.065 0.000 1.413 154 W HN 0.585 nan 8.180 nan 0.000 0.489 155 N N 2.645 121.414 118.700 0.114 0.000 2.714 155 N HA -0.288 4.361 4.740 -0.152 0.000 0.252 155 N C -0.614 175.025 175.510 0.216 0.000 1.014 155 N CA 1.263 54.404 53.050 0.153 0.000 0.735 155 N CB -1.955 36.653 38.487 0.202 0.000 0.924 155 N HN 0.693 nan 8.380 nan 0.000 0.540 156 Y N -2.489 117.830 120.300 0.033 0.000 3.721 156 Y HA -0.249 4.209 4.550 -0.153 0.000 0.218 156 Y C 1.588 177.507 175.900 0.030 0.000 1.188 156 Y CA 1.735 59.843 58.100 0.013 0.000 1.607 156 Y CB -1.603 36.863 38.460 0.011 0.000 1.496 156 Y HN 0.599 nan 8.280 nan 0.000 0.626 157 G N -2.108 106.767 108.800 0.125 0.000 2.175 157 G HA2 -0.136 3.732 3.960 -0.152 0.000 0.244 157 G HA3 -0.136 3.732 3.960 -0.152 0.000 0.244 157 G C 0.970 175.938 174.900 0.114 0.000 0.982 157 G CA 0.453 45.620 45.100 0.111 0.000 0.641 157 G HN 1.325 nan 8.290 nan 0.000 0.527 158 A N -0.622 122.278 122.820 0.134 0.000 2.021 158 A HA 0.573 4.801 4.320 -0.152 0.000 0.216 158 A C 1.313 178.957 177.584 0.099 0.000 1.163 158 A CA 1.144 53.247 52.037 0.110 0.000 0.676 158 A CB 0.116 19.187 19.000 0.119 0.000 0.818 158 A HN 0.976 nan 8.150 nan 0.000 0.453 159 L N 1.796 123.094 121.223 0.125 0.000 2.288 159 L HA 0.225 4.474 4.340 -0.152 0.000 0.283 159 L C 0.902 177.828 176.870 0.093 0.000 1.072 159 L CA 0.057 54.957 54.840 0.100 0.000 0.862 159 L CB 1.037 43.172 42.059 0.127 0.000 1.245 159 L HN 0.436 nan 8.230 nan 0.000 0.432 160 S N -0.368 115.363 115.700 0.053 0.000 2.520 160 S HA 0.162 4.541 4.470 -0.152 0.000 0.219 160 S C 0.628 175.229 174.600 0.003 0.000 1.028 160 S CA -0.401 57.827 58.200 0.046 0.000 0.921 160 S CB 0.366 63.594 63.200 0.048 0.000 0.844 160 S HN 0.488 nan 8.310 nan 0.000 0.495 161 S N 1.486 117.175 115.700 -0.019 0.000 2.537 161 S HA 0.592 4.971 4.470 -0.152 0.000 0.275 161 S C 1.056 175.607 174.600 -0.081 0.000 1.272 161 S CA -0.052 58.126 58.200 -0.037 0.000 1.050 161 S CB 0.809 63.993 63.200 -0.026 0.000 0.961 161 S HN 1.112 nan 8.310 nan 0.000 0.496 162 G N 1.406 110.160 108.800 -0.077 0.000 2.147 162 G HA2 -0.222 3.646 3.960 -0.152 0.000 0.244 162 G HA3 -0.222 3.646 3.960 -0.152 0.000 0.244 162 G C -0.041 174.768 174.900 -0.151 0.000 1.005 162 G CA -0.069 44.967 45.100 -0.107 0.000 0.713 162 G HN 0.700 nan 8.290 nan 0.000 0.515 163 V N 1.556 121.397 119.914 -0.121 0.000 2.465 163 V HA 0.661 4.690 4.120 -0.152 0.000 0.279 163 V C 0.405 176.469 176.094 -0.050 0.000 1.045 163 V CA -0.564 61.661 62.300 -0.124 0.000 0.938 163 V CB 1.409 33.208 31.823 -0.041 0.000 0.986 163 V HN 0.337 nan 8.190 nan 0.000 0.467 164 R N 2.829 123.305 120.500 -0.041 0.000 2.513 164 R HA 0.580 4.828 4.340 -0.152 0.000 0.301 164 R C -0.811 175.518 176.300 0.048 0.000 0.968 164 R CA -0.493 55.607 56.100 0.001 0.000 0.872 164 R CB 1.909 32.200 30.300 -0.015 0.000 1.177 164 R HN 0.642 nan 8.270 nan 0.000 0.444 165 T N 2.436 117.026 114.554 0.061 0.000 2.892 165 T HA 0.216 4.474 4.350 -0.152 0.000 0.311 165 T C 0.428 175.168 174.700 0.066 0.000 1.033 165 T CA -0.638 61.512 62.100 0.083 0.000 0.991 165 T CB 1.253 70.175 68.868 0.090 0.000 0.981 165 T HN 0.401 nan 8.240 nan 0.000 0.457 166 V N 2.517 122.473 119.914 0.069 0.000 2.963 166 V HA 0.556 4.585 4.120 -0.152 0.000 0.306 166 V C 0.946 177.085 176.094 0.075 0.000 1.077 166 V CA -0.923 61.416 62.300 0.064 0.000 1.124 166 V CB 0.508 32.370 31.823 0.064 0.000 0.987 166 V HN 0.935 nan 8.190 nan 0.000 0.487 167 S N 3.204 118.945 115.700 0.069 0.000 2.569 167 S HA 0.195 4.574 4.470 -0.152 0.000 0.274 167 S C 0.501 175.164 174.600 0.105 0.000 1.353 167 S CA 0.037 58.282 58.200 0.076 0.000 1.023 167 S CB 0.184 63.424 63.200 0.068 0.000 0.876 167 S HN 2.028 nan 8.310 nan 0.000 0.540 168 S N 0.710 116.481 115.700 0.119 0.000 2.589 168 S HA 0.509 4.887 4.470 -0.152 0.000 0.265 168 S C 0.172 174.896 174.600 0.205 0.000 1.342 168 S CA -0.302 58.007 58.200 0.181 0.000 1.005 168 S CB 0.424 63.712 63.200 0.147 0.000 0.909 168 S HN 1.959 nan 8.310 nan 0.000 0.555 169 V N -0.382 119.676 119.914 0.240 0.000 2.789 169 V HA 0.792 4.821 4.120 -0.152 0.000 0.311 169 V C -0.948 175.230 176.094 0.141 0.000 1.073 169 V CA -1.146 61.260 62.300 0.177 0.000 0.921 169 V CB 1.401 33.285 31.823 0.100 0.000 1.009 169 V HN 0.943 nan 8.190 nan 0.000 0.426 170 L N 3.617 124.849 121.223 0.014 0.000 2.287 170 L HA 0.721 4.969 4.340 -0.152 0.000 0.287 170 L C -0.380 176.399 176.870 -0.152 0.000 1.022 170 L CA 0.354 55.030 54.840 -0.274 0.000 0.814 170 L CB 1.216 43.052 42.059 -0.372 0.000 1.217 170 L HN 1.020 nan 8.230 nan 0.000 0.420 171 Q N 3.195 122.907 119.800 -0.147 0.000 2.268 171 Q HA 0.298 4.546 4.340 -0.152 0.000 0.266 171 Q C -0.401 175.574 176.000 -0.042 0.000 1.006 171 Q CA -0.321 55.442 55.803 -0.067 0.000 0.824 171 Q CB 1.965 30.692 28.738 -0.018 0.000 1.306 171 Q HN 0.796 nan 8.270 nan 0.000 0.424 172 S N 2.159 117.830 115.700 -0.049 0.000 3.581 172 S HA -0.257 4.122 4.470 -0.152 0.000 0.354 172 S C 0.778 175.321 174.600 -0.094 0.000 1.059 172 S CA 1.366 59.552 58.200 -0.022 0.000 1.060 172 S CB -1.579 61.659 63.200 0.063 0.000 0.908 172 S HN 1.290 nan 8.310 nan 0.000 0.475 173 G N -1.339 107.292 108.800 -0.281 0.000 2.179 173 G HA2 -0.302 3.567 3.960 -0.152 0.000 0.260 173 G HA3 -0.302 3.567 3.960 -0.152 0.000 0.260 173 G C -0.104 174.257 174.900 -0.898 0.000 0.977 173 G CA 0.445 45.174 45.100 -0.617 0.000 0.641 173 G HN 0.681 nan 8.290 nan 0.000 0.533 174 F N -0.882 118.903 119.950 -0.274 0.000 2.561 174 F HA 0.774 5.209 4.527 -0.152 0.000 0.321 174 F C 0.153 175.747 175.800 -0.343 0.000 1.065 174 F CA -1.505 56.371 58.000 -0.207 0.000 0.934 174 F CB 1.285 40.212 39.000 -0.122 0.000 1.215 174 F HN -0.020 nan 8.300 nan 0.000 0.471 175 Y N 0.489 120.728 120.300 -0.101 0.000 2.419 175 Y HA 0.602 5.060 4.550 -0.152 0.000 0.328 175 Y C 0.149 175.731 175.900 -0.530 0.000 1.162 175 Y CA -0.639 57.206 58.100 -0.426 0.000 1.174 175 Y CB 2.044 40.025 38.460 -0.798 0.000 1.228 175 Y HN 0.537 nan 8.280 nan 0.000 0.473 176 S N 2.839 118.519 115.700 -0.033 0.000 2.541 176 S HA 0.867 5.245 4.470 -0.152 0.000 0.271 176 S C -1.641 173.084 174.600 0.209 0.000 1.133 176 S CA -0.833 57.428 58.200 0.102 0.000 0.876 176 S CB 1.732 64.988 63.200 0.094 0.000 1.105 176 S HN 0.675 nan 8.310 nan 0.000 0.470 177 L N -1.017 120.365 121.223 0.265 0.000 2.469 177 L HA 1.007 5.256 4.340 -0.152 0.000 0.256 177 L C -0.614 176.349 176.870 0.156 0.000 1.006 177 L CA -0.707 54.251 54.840 0.197 0.000 0.832 177 L CB 1.539 43.721 42.059 0.204 0.000 1.421 177 L HN 0.961 nan 8.230 nan 0.000 0.410 178 S N 0.036 115.812 115.700 0.127 0.000 2.542 178 S HA 0.884 5.263 4.470 -0.152 0.000 0.293 178 S C -0.644 174.033 174.600 0.129 0.000 1.089 178 S CA -0.192 58.081 58.200 0.121 0.000 0.961 178 S CB 1.638 64.903 63.200 0.109 0.000 1.062 178 S HN 1.226 nan 8.310 nan 0.000 0.483 179 S N 2.096 117.901 115.700 0.175 0.000 2.532 179 S HA 0.775 5.154 4.470 -0.152 0.000 0.299 179 S C -1.339 173.450 174.600 0.316 0.000 1.105 179 S CA -0.672 57.677 58.200 0.248 0.000 1.018 179 S CB 0.243 63.633 63.200 0.316 0.000 1.021 179 S HN 0.689 nan 8.310 nan 0.000 0.483 180 L N 3.657 124.949 121.223 0.115 0.000 2.354 180 L HA 0.829 5.078 4.340 -0.152 0.000 0.264 180 L C -0.618 176.017 176.870 -0.391 0.000 1.008 180 L CA -0.843 53.932 54.840 -0.109 0.000 0.819 180 L CB 2.062 44.067 42.059 -0.090 0.000 1.339 180 L HN 0.493 nan 8.230 nan 0.000 0.420 181 V N 0.355 119.851 119.914 -0.695 0.000 2.686 181 V HA 0.590 4.619 4.120 -0.152 0.000 0.306 181 V C -0.768 175.041 176.094 -0.475 0.000 1.065 181 V CA -0.078 61.801 62.300 -0.701 0.000 0.894 181 V CB 2.447 33.566 31.823 -1.173 0.000 1.004 181 V HN 0.802 nan 8.190 nan 0.000 0.424 182 T N 6.339 120.710 114.554 -0.305 0.000 2.767 182 T HA 0.645 4.903 4.350 -0.152 0.000 0.284 182 T C -0.364 174.232 174.700 -0.173 0.000 0.973 182 T CA -0.163 61.810 62.100 -0.211 0.000 0.996 182 T CB 1.148 69.933 68.868 -0.138 0.000 0.927 182 T HN 1.002 nan 8.240 nan 0.000 0.456 183 V N 2.003 121.832 119.914 -0.143 0.000 3.074 183 V HA 0.812 4.840 4.120 -0.152 0.000 0.314 183 V C -3.043 173.038 176.094 -0.021 0.000 1.117 183 V CA -3.390 58.863 62.300 -0.078 0.000 1.014 183 V CB 1.673 33.455 31.823 -0.068 0.000 1.057 183 V HN 0.460 nan 8.190 nan 0.000 0.438 184 P HA 0.230 nan 4.420 nan 0.000 0.271 184 P C 0.933 178.273 177.300 0.065 0.000 1.216 184 P CA 0.250 63.366 63.100 0.028 0.000 0.771 184 P CB 1.086 32.801 31.700 0.025 0.000 0.864 185 S N 1.198 116.940 115.700 0.070 0.000 2.465 185 S HA -0.172 4.207 4.470 -0.152 0.000 0.241 185 S C 1.630 176.286 174.600 0.093 0.000 1.000 185 S CA 1.391 59.655 58.200 0.107 0.000 0.964 185 S CB -1.257 61.993 63.200 0.084 0.000 0.763 185 S HN 0.517 nan 8.310 nan 0.000 0.512 186 S N 0.368 116.107 115.700 0.064 0.000 2.561 186 S HA 0.020 4.398 4.470 -0.152 0.000 0.225 186 S C 1.416 176.053 174.600 0.062 0.000 0.977 186 S CA 0.770 58.998 58.200 0.047 0.000 0.926 186 S CB -0.748 62.471 63.200 0.032 0.000 0.769 186 S HN 0.550 nan 8.310 nan 0.000 0.533 187 T N -0.189 114.424 114.554 0.099 0.000 3.031 187 T HA 0.197 4.455 4.350 -0.152 0.000 0.254 187 T C -0.294 174.530 174.700 0.207 0.000 1.060 187 T CA 0.244 62.419 62.100 0.125 0.000 1.135 187 T CB -0.042 68.895 68.868 0.114 0.000 0.896 187 T HN 0.678 nan 8.240 nan 0.000 0.472 188 W N 2.017 123.322 121.300 0.008 0.000 2.998 188 W HA 0.464 5.033 4.660 -0.152 0.000 0.335 188 W C -2.750 173.777 176.519 0.013 0.000 1.110 188 W CA -2.111 55.243 57.345 0.015 0.000 1.230 188 W CB 1.767 31.235 29.460 0.014 0.000 1.405 188 W HN -0.185 nan 8.180 nan 0.000 0.493 189 P HA -0.004 nan 4.420 nan 0.000 0.257 189 P C 1.321 178.401 177.300 -0.367 0.000 1.281 189 P CA 0.811 63.262 63.100 -1.083 0.000 0.826 189 P CB 0.382 31.336 31.700 -1.243 0.000 1.237 190 S N -1.399 114.193 115.700 -0.180 0.000 2.392 190 S HA -0.205 4.173 4.470 -0.152 0.000 0.232 190 S C 1.033 175.618 174.600 -0.026 0.000 1.041 190 S CA 1.095 59.247 58.200 -0.081 0.000 1.026 190 S CB -0.789 62.391 63.200 -0.034 0.000 0.845 190 S HN 0.280 nan 8.310 nan 0.000 0.465 191 Q N -0.009 119.808 119.800 0.029 0.000 2.486 191 Q HA 0.519 4.767 4.340 -0.152 0.000 0.274 191 Q C -0.942 175.148 176.000 0.150 0.000 1.076 191 Q CA -0.704 55.148 55.803 0.082 0.000 0.872 191 Q CB 1.265 30.064 28.738 0.101 0.000 1.383 191 Q HN 0.073 nan 8.270 nan 0.000 0.478 192 T N 0.821 115.473 114.554 0.164 0.000 2.845 192 T HA 0.431 4.690 4.350 -0.152 0.000 0.288 192 T C -0.823 174.035 174.700 0.264 0.000 0.980 192 T CA -0.432 61.794 62.100 0.210 0.000 1.071 192 T CB 0.619 69.582 68.868 0.159 0.000 0.941 192 T HN 0.205 nan 8.240 nan 0.000 0.487 193 V N 5.142 125.253 119.914 0.329 0.000 2.443 193 V HA 0.542 4.571 4.120 -0.152 0.000 0.293 193 V C -0.411 175.835 176.094 0.253 0.000 1.021 193 V CA -0.712 61.758 62.300 0.283 0.000 0.848 193 V CB 1.278 33.215 31.823 0.189 0.000 0.998 193 V HN 0.792 nan 8.190 nan 0.000 0.424 194 I N 4.488 125.178 120.570 0.201 0.000 2.582 194 I HA 0.554 4.633 4.170 -0.152 0.000 0.292 194 I C -0.082 175.895 176.117 -0.233 0.000 1.066 194 I CA -0.539 60.763 61.300 0.004 0.000 1.053 194 I CB 2.247 40.215 38.000 -0.053 0.000 1.241 194 I HN 0.785 nan 8.210 nan 0.000 0.421 195 c N 2.694 120.939 118.600 -0.592 0.000 2.391 195 c HA 0.679 5.158 4.570 -0.152 0.000 0.339 195 c C -0.471 173.216 174.090 -0.671 0.000 1.205 195 c CA -0.725 54.965 56.329 -1.065 0.000 1.937 195 c CB 0.538 41.999 42.510 -1.748 0.000 2.341 195 c HN 0.793 nan 8.230 nan 0.000 0.516 196 N N 1.420 119.743 118.700 -0.629 0.000 2.518 196 N HA 0.509 5.158 4.740 -0.152 0.000 0.254 196 N C -1.070 174.238 175.510 -0.337 0.000 0.979 196 N CA -0.383 52.405 53.050 -0.437 0.000 0.930 196 N CB 1.758 39.993 38.487 -0.420 0.000 1.152 196 N HN 0.643 nan 8.380 nan 0.000 0.505 197 V N 1.469 121.216 119.914 -0.279 0.000 2.364 197 V HA 0.697 4.726 4.120 -0.152 0.000 0.272 197 V C 0.067 176.062 176.094 -0.164 0.000 1.036 197 V CA -0.660 61.504 62.300 -0.228 0.000 0.880 197 V CB 0.769 32.457 31.823 -0.225 0.000 0.991 197 V HN 0.749 nan 8.190 nan 0.000 0.460 198 A N 4.192 126.926 122.820 -0.142 0.000 2.318 198 A HA 0.613 4.841 4.320 -0.152 0.000 0.324 198 A C -0.378 177.161 177.584 -0.074 0.000 1.170 198 A CA -0.475 51.506 52.037 -0.093 0.000 0.810 198 A CB 0.528 19.478 19.000 -0.083 0.000 1.198 198 A HN 0.945 nan 8.150 nan 0.000 0.484 199 H N 4.817 123.790 119.070 -0.161 0.000 2.675 199 H HA 0.269 4.734 4.556 -0.152 0.000 0.258 199 H C -2.238 173.028 175.328 -0.104 0.000 1.271 199 H CA -1.816 54.127 56.048 -0.174 0.000 1.462 199 H CB 1.419 31.075 29.762 -0.176 0.000 1.467 199 H HN 0.379 nan 8.280 nan 0.000 0.501 200 P HA -0.218 nan 4.420 nan 0.000 0.217 200 P C 1.438 178.555 177.300 -0.305 0.000 1.158 200 P CA 2.211 65.164 63.100 -0.245 0.000 0.887 200 P CB 0.154 31.732 31.700 -0.203 0.000 0.792 201 A N -0.310 122.189 122.820 -0.535 0.000 1.978 201 A HA -0.177 4.051 4.320 -0.152 0.000 0.220 201 A C 2.129 179.602 177.584 -0.185 0.000 1.170 201 A CA 2.297 54.113 52.037 -0.368 0.000 0.636 201 A CB -1.346 17.418 19.000 -0.393 0.000 0.810 201 A HN 0.384 nan 8.150 nan 0.000 0.448 202 S N -1.947 113.664 115.700 -0.148 0.000 2.557 202 S HA 0.202 4.580 4.470 -0.152 0.000 0.223 202 S C 0.336 174.954 174.600 0.030 0.000 0.969 202 S CA 0.182 58.427 58.200 0.075 0.000 0.927 202 S CB 0.021 63.393 63.200 0.287 0.000 0.806 202 S HN 0.375 nan 8.310 nan 0.000 0.489 203 K N 1.087 121.466 120.400 -0.035 0.000 3.148 203 K HA -0.117 4.111 4.320 -0.152 0.000 0.267 203 K C -0.736 175.864 176.600 0.001 0.000 0.996 203 K CA 0.878 57.150 56.287 -0.025 0.000 0.737 203 K CB -2.850 29.640 32.500 -0.017 0.000 1.308 203 K HN 0.562 nan 8.250 nan 0.000 0.470 204 T N 0.741 115.305 114.554 0.018 0.000 2.863 204 T HA 0.399 4.658 4.350 -0.152 0.000 0.285 204 T C -0.334 174.367 174.700 0.002 0.000 1.009 204 T CA -0.698 61.419 62.100 0.027 0.000 0.989 204 T CB 2.364 71.270 68.868 0.064 0.000 1.004 204 T HN 0.087 nan 8.240 nan 0.000 0.455 205 E N 2.408 122.601 120.200 -0.012 0.000 2.234 205 E HA 0.463 4.722 4.350 -0.152 0.000 0.266 205 E C -1.180 175.391 176.600 -0.047 0.000 0.877 205 E CA -0.576 55.802 56.400 -0.035 0.000 0.758 205 E CB 1.881 31.567 29.700 -0.023 0.000 1.170 205 E HN 0.438 nan 8.360 nan 0.000 0.415 206 L N 4.911 126.083 121.223 -0.085 0.000 2.313 206 L HA 0.550 4.799 4.340 -0.152 0.000 0.283 206 L C 0.098 176.888 176.870 -0.133 0.000 1.013 206 L CA -0.833 53.949 54.840 -0.097 0.000 0.816 206 L CB 1.345 43.334 42.059 -0.118 0.000 1.236 206 L HN 0.478 nan 8.230 nan 0.000 0.419 207 I N 0.702 121.209 120.570 -0.105 0.000 2.412 207 I HA 0.659 4.738 4.170 -0.152 0.000 0.296 207 I C -0.604 175.443 176.117 -0.116 0.000 0.987 207 I CA -0.598 60.617 61.300 -0.141 0.000 1.180 207 I CB 1.640 39.593 38.000 -0.078 0.000 1.340 207 I HN 0.466 nan 8.210 nan 0.000 0.455 208 K N 5.997 126.303 120.400 -0.157 0.000 2.579 208 K HA 0.400 4.629 4.320 -0.152 0.000 0.250 208 K C -0.948 175.618 176.600 -0.056 0.000 0.952 208 K CA -0.609 55.620 56.287 -0.097 0.000 0.857 208 K CB 1.207 33.634 32.500 -0.122 0.000 1.123 208 K HN 0.794 nan 8.250 nan 0.000 0.433 209 R N 5.248 125.759 120.500 0.017 0.000 2.298 209 R HA 0.268 4.517 4.340 -0.152 0.000 0.310 209 R C -0.334 176.048 176.300 0.137 0.000 1.068 209 R CA -0.419 55.731 56.100 0.083 0.000 0.957 209 R CB 0.431 30.791 30.300 0.099 0.000 1.003 209 R HN 0.548 nan 8.270 nan 0.000 0.454 210 I N 5.080 125.773 120.570 0.206 0.000 2.347 210 I HA 0.146 4.224 4.170 -0.152 0.000 0.294 210 I C 0.196 176.603 176.117 0.484 0.000 1.090 210 I CA 0.220 61.680 61.300 0.267 0.000 1.314 210 I CB 0.444 38.539 38.000 0.159 0.000 1.423 210 I HN 0.667 nan 8.210 nan 0.000 0.503 211 E N 7.607 128.033 120.200 0.376 0.000 2.212 211 E HA 0.512 4.771 4.350 -0.152 0.000 0.270 211 E C -2.251 174.579 176.600 0.384 0.000 0.956 211 E CA -1.817 54.781 56.400 0.331 0.000 0.825 211 E CB 1.281 31.081 29.700 0.168 0.000 1.167 211 E HN 0.252 nan 8.360 nan 0.000 0.400 212 P HA 0.145 nan 4.420 nan 0.000 0.272 212 P C 0.016 177.382 177.300 0.109 0.000 1.223 212 P CA -0.030 63.129 63.100 0.098 0.000 0.784 212 P CB 0.734 32.334 31.700 -0.168 0.000 0.923 213 R N 0.000 120.571 120.500 0.118 0.000 2.786 213 R HA 0.000 4.249 4.340 -0.152 0.000 0.208 213 R CA 0.000 56.147 56.100 0.078 0.000 0.921 213 R CB 0.000 30.348 30.300 0.080 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535