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 2fp9_1_B DATA FIRST_RESID 29 DATA SEQUENCE PILKEILIEA PSYAPNSFTF DSTNKGFYTS VQDGRVIKYE GPNSGFVDFA DATA SEQUENCE YASPYWNKAF cENSTDAEKR PLcGRTYDIS YNLQNNQLYI VDCYYHLSVV DATA SEQUENCE GSEGGHATQL ATSVDGVPFK WLYAVTVDQR TGIVYFTDVS TLYDDRGVQQ DATA SEQUENCE IMDTSDKTGR LIKYDPSTKE TTLLLKELHV PGGAEVSADS SFVLVAEFLS DATA SEQUENCE HQIVKYWLEG PKKGTAEVLV KIPNPGNIKR NADGHFWVSS SEELDGNMHG DATA SEQUENCE RVDPKGIKFD EFGNILEVIP LPPPFAGEHF EQIQEHDGLL YIGTLFHGSV DATA SEQUENCE GILVY 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.372 177.300 0.120 0.000 1.155 29 P CA 0.000 63.186 63.100 0.144 0.000 0.800 29 P CB 0.000 31.752 31.700 0.086 0.000 0.726 30 I N 1.590 122.216 120.570 0.093 0.000 2.336 30 I HA 0.404 4.574 4.170 0.000 0.000 0.292 30 I C 0.003 176.189 176.117 0.115 0.000 0.991 30 I CA -1.436 59.902 61.300 0.065 0.000 1.227 30 I CB 1.454 39.456 38.000 0.004 0.000 1.366 30 I HN 0.061 nan 8.210 nan 0.000 0.466 31 L N 6.640 127.914 121.223 0.086 0.000 2.441 31 L HA 0.389 4.729 4.340 0.000 0.000 0.270 31 L C -0.098 176.790 176.870 0.029 0.000 0.973 31 L CA -0.630 54.258 54.840 0.081 0.000 0.842 31 L CB 1.786 43.883 42.059 0.064 0.000 1.239 31 L HN 0.497 nan 8.230 nan 0.000 0.406 32 K N 4.223 124.631 120.400 0.013 0.000 2.143 32 K HA 0.390 4.710 4.320 0.000 0.000 0.272 32 K C -0.868 175.715 176.600 -0.029 0.000 1.001 32 K CA -0.283 55.998 56.287 -0.010 0.000 0.915 32 K CB 1.603 34.092 32.500 -0.018 0.000 1.047 32 K HN 0.651 nan 8.250 nan 0.000 0.458 33 E N 4.967 125.149 120.200 -0.030 0.000 2.292 33 E HA 0.307 4.657 4.350 0.000 0.000 0.272 33 E C -1.363 175.214 176.600 -0.039 0.000 0.881 33 E CA -0.699 55.675 56.400 -0.043 0.000 0.754 33 E CB 1.311 31.005 29.700 -0.011 0.000 1.201 33 E HN 0.542 nan 8.360 nan 0.000 0.425 34 I N 4.609 125.139 120.570 -0.066 0.000 2.404 34 I HA 0.331 4.501 4.170 0.000 0.000 0.293 34 I C -0.547 175.551 176.117 -0.032 0.000 0.992 34 I CA -0.859 60.409 61.300 -0.054 0.000 1.149 34 I CB 1.496 39.443 38.000 -0.088 0.000 1.315 34 I HN 0.414 nan 8.210 nan 0.000 0.446 35 L N 7.382 128.606 121.223 0.002 0.000 2.316 35 L HA 0.552 4.892 4.340 0.000 0.000 0.280 35 L C -0.659 176.238 176.870 0.044 0.000 1.006 35 L CA -0.427 54.430 54.840 0.029 0.000 0.836 35 L CB 1.488 43.561 42.059 0.023 0.000 1.221 35 L HN 0.489 nan 8.230 nan 0.000 0.418 36 I N 3.454 124.063 120.570 0.066 0.000 2.330 36 I HA 0.213 4.383 4.170 0.000 0.000 0.289 36 I C 0.309 176.523 176.117 0.163 0.000 1.001 36 I CA -0.375 60.986 61.300 0.101 0.000 1.193 36 I CB 1.825 39.851 38.000 0.044 0.000 1.345 36 I HN 0.604 nan 8.210 nan 0.000 0.461 37 E N 6.738 127.037 120.200 0.166 0.000 2.229 37 E HA 0.555 4.905 4.350 0.000 0.000 0.283 37 E C -0.976 175.718 176.600 0.158 0.000 1.030 37 E CA -0.421 56.059 56.400 0.135 0.000 0.836 37 E CB 1.410 31.177 29.700 0.113 0.000 1.068 37 E HN 0.712 nan 8.360 nan 0.000 0.401 38 A N 5.310 128.128 122.820 -0.004 0.000 2.288 38 A HA 0.690 5.010 4.320 0.000 0.000 0.328 38 A C -2.376 175.089 177.584 -0.198 0.000 1.123 38 A CA -1.395 50.440 52.037 -0.337 0.000 0.861 38 A CB 0.792 19.400 19.000 -0.653 0.000 1.272 38 A HN 0.651 nan 8.150 nan 0.000 0.490 39 P HA 0.374 nan 4.420 nan 0.000 0.279 39 P C 0.519 177.777 177.300 -0.071 0.000 1.276 39 P CA 0.698 63.743 63.100 -0.091 0.000 0.801 39 P CB 1.235 32.901 31.700 -0.056 0.000 1.127 40 S N -0.461 115.253 115.700 0.022 0.000 3.762 40 S HA -0.258 4.212 4.470 0.000 0.000 0.627 40 S C -0.640 174.060 174.600 0.165 0.000 2.389 40 S CA 1.193 59.437 58.200 0.073 0.000 3.978 40 S CB -1.697 61.530 63.200 0.045 0.000 0.234 40 S HN 0.760 nan 8.310 nan 0.000 0.960 41 Y N -0.195 120.081 120.300 -0.039 0.000 2.624 41 Y HA 0.508 5.058 4.550 0.000 0.000 0.334 41 Y C -0.096 175.780 175.900 -0.039 0.000 1.155 41 Y CA 0.550 58.638 58.100 -0.021 0.000 1.046 41 Y CB 1.180 39.638 38.460 -0.005 0.000 1.316 41 Y HN 2.047 nan 8.280 nan 0.000 0.457 42 A N 3.225 125.735 122.820 -0.516 0.000 2.648 42 A HA -0.113 4.207 4.320 0.000 0.000 0.297 42 A C -2.872 174.588 177.584 -0.207 0.000 1.467 42 A CA 0.245 52.068 52.037 -0.356 0.000 0.731 42 A CB -2.057 16.840 19.000 -0.171 0.000 1.085 42 A HN 0.338 nan 8.150 nan 0.000 0.437 43 P HA 0.170 nan 4.420 nan 0.000 0.273 43 P C 0.355 177.511 177.300 -0.241 0.000 1.319 43 P CA 0.123 63.122 63.100 -0.168 0.000 0.885 43 P CB 0.279 31.977 31.700 -0.003 0.000 1.015 44 N N 1.854 120.343 118.700 -0.352 0.000 2.184 44 N HA 0.027 4.767 4.740 0.000 0.000 0.206 44 N C -0.393 174.859 175.510 -0.429 0.000 1.151 44 N CA -0.289 52.581 53.050 -0.299 0.000 0.878 44 N CB 0.394 38.735 38.487 -0.245 0.000 1.014 44 N HN 0.321 nan 8.380 nan 0.000 0.512 45 S N -1.038 114.201 115.700 -0.768 0.000 2.611 45 S HA 0.748 5.218 4.470 0.000 0.000 0.268 45 S C -1.608 172.341 174.600 -1.084 0.000 1.156 45 S CA -0.867 56.885 58.200 -0.748 0.000 0.817 45 S CB 1.052 64.058 63.200 -0.324 0.000 1.122 45 S HN -0.015 nan 8.310 nan 0.000 0.466 46 F N -0.101 119.795 119.950 -0.089 0.000 2.608 46 F HA 0.838 5.365 4.527 0.000 0.000 0.309 46 F C 0.298 175.953 175.800 -0.242 0.000 1.103 46 F CA -0.358 57.503 58.000 -0.232 0.000 0.954 46 F CB 2.367 41.127 39.000 -0.400 0.000 1.267 46 F HN 0.884 nan 8.300 nan 0.000 0.444 47 T N 1.721 116.144 114.554 -0.218 0.000 2.816 47 T HA 0.815 5.165 4.350 0.000 0.000 0.299 47 T C -1.925 172.438 174.700 -0.561 0.000 1.230 47 T CA -0.561 61.422 62.100 -0.194 0.000 1.007 47 T CB 0.954 69.837 68.868 0.025 0.000 1.289 47 T HN 0.308 nan 8.240 nan 0.000 0.508 48 F N 1.639 121.565 119.950 -0.041 0.000 2.588 48 F HA 0.506 5.033 4.527 0.000 0.000 0.310 48 F C 0.048 175.692 175.800 -0.261 0.000 1.082 48 F CA -0.917 57.015 58.000 -0.113 0.000 0.929 48 F CB 1.840 40.647 39.000 -0.323 0.000 1.254 48 F HN 0.622 nan 8.300 nan 0.000 0.455 49 D N -0.790 119.516 120.400 -0.156 0.000 2.549 49 D HA 0.263 4.903 4.640 0.000 0.000 0.270 49 D C 1.015 177.231 176.300 -0.141 0.000 1.181 49 D CA -0.326 53.336 54.000 -0.563 0.000 1.070 49 D CB 0.629 40.965 40.800 -0.774 0.000 1.154 49 D HN 0.398 nan 8.370 nan 0.000 0.602 50 S N -1.264 114.379 115.700 -0.095 0.000 2.387 50 S HA -0.182 4.289 4.470 0.000 0.000 0.226 50 S C 1.943 176.557 174.600 0.024 0.000 1.026 50 S CA 1.821 60.036 58.200 0.025 0.000 0.972 50 S CB -1.388 61.857 63.200 0.075 0.000 0.814 50 S HN 0.716 nan 8.310 nan 0.000 0.477 51 T N 0.082 114.639 114.554 0.005 0.000 2.833 51 T HA -0.154 4.197 4.350 0.000 0.000 0.269 51 T C 1.018 175.735 174.700 0.029 0.000 1.054 51 T CA 1.767 63.874 62.100 0.012 0.000 1.135 51 T CB -1.286 67.580 68.868 -0.003 0.000 0.869 51 T HN 0.698 nan 8.240 nan 0.000 0.466 52 N N 0.257 118.987 118.700 0.049 0.000 2.740 52 N HA -0.193 4.548 4.740 0.000 0.000 0.248 52 N C -0.528 175.053 175.510 0.118 0.000 1.062 52 N CA 1.059 54.185 53.050 0.126 0.000 0.704 52 N CB -1.614 36.960 38.487 0.145 0.000 0.968 52 N HN 0.837 nan 8.380 nan 0.000 0.547 53 K N 0.536 120.968 120.400 0.053 0.000 2.358 53 K HA 0.557 4.877 4.320 0.000 0.000 0.260 53 K C 0.736 177.320 176.600 -0.027 0.000 0.956 53 K CA 0.027 56.323 56.287 0.016 0.000 0.834 53 K CB 0.718 33.194 32.500 -0.039 0.000 1.102 53 K HN 0.453 nan 8.250 nan 0.000 0.431 54 G N 2.783 111.603 108.800 0.034 0.000 2.698 54 G HA2 -0.249 3.711 3.960 0.000 0.000 0.233 54 G HA3 -0.249 3.711 3.960 0.000 0.000 0.233 54 G C -0.697 174.259 174.900 0.094 0.000 1.352 54 G CA 0.123 45.224 45.100 0.001 0.000 0.879 54 G HN 0.877 nan 8.290 nan 0.000 0.567 55 F N -3.240 116.569 119.950 -0.234 0.000 2.745 55 F HA 0.827 5.354 4.527 0.000 0.000 0.316 55 F C -1.028 174.445 175.800 -0.546 0.000 1.155 55 F CA -2.226 55.486 58.000 -0.480 0.000 0.937 55 F CB 0.914 39.543 39.000 -0.618 0.000 1.361 55 F HN 0.630 nan 8.300 nan 0.000 0.472 56 Y N -0.112 120.107 120.300 -0.135 0.000 2.429 56 Y HA 0.674 5.224 4.550 0.000 0.000 0.342 56 Y C 0.191 176.145 175.900 0.091 0.000 1.004 56 Y CA -0.775 57.263 58.100 -0.103 0.000 1.075 56 Y CB 2.308 40.639 38.460 -0.215 0.000 1.214 56 Y HN 0.918 nan 8.280 nan 0.000 0.455 57 T N 1.100 115.771 114.554 0.194 0.000 2.853 57 T HA 0.616 4.967 4.350 0.000 0.000 0.311 57 T C -1.370 173.280 174.700 -0.083 0.000 1.307 57 T CA -0.766 61.350 62.100 0.028 0.000 1.019 57 T CB 0.956 69.966 68.868 0.237 0.000 1.264 57 T HN 0.672 nan 8.240 nan 0.000 0.497 58 S N 1.626 117.200 115.700 -0.209 0.000 2.513 58 S HA 0.894 5.364 4.470 0.000 0.000 0.299 58 S C -0.232 174.239 174.600 -0.215 0.000 1.087 58 S CA -0.504 57.583 58.200 -0.189 0.000 1.012 58 S CB 1.219 64.300 63.200 -0.198 0.000 1.044 58 S HN 1.220 nan 8.310 nan 0.000 0.485 59 V N -0.215 119.598 119.914 -0.169 0.000 3.156 59 V HA 0.597 4.718 4.120 0.000 0.000 0.311 59 V C 1.187 177.229 176.094 -0.087 0.000 1.208 59 V CA -1.001 61.217 62.300 -0.137 0.000 1.063 59 V CB 1.058 32.815 31.823 -0.111 0.000 1.098 59 V HN 0.749 nan 8.190 nan 0.000 0.452 60 Q N 1.936 121.723 119.800 -0.022 0.000 2.096 60 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 60 Q C 1.465 177.496 176.000 0.051 0.000 0.993 60 Q CA 2.688 58.509 55.803 0.030 0.000 0.862 60 Q CB -0.665 28.153 28.738 0.133 0.000 0.915 60 Q HN 1.104 nan 8.270 nan 0.000 0.416 61 D N -2.358 118.099 120.400 0.094 0.000 2.324 61 D HA 0.135 4.775 4.640 0.000 0.000 0.235 61 D C 0.982 177.479 176.300 0.328 0.000 1.095 61 D CA 0.801 54.916 54.000 0.192 0.000 0.871 61 D CB -0.230 40.717 40.800 0.246 0.000 0.906 61 D HN 0.349 nan 8.370 nan 0.000 0.522 62 G N -0.085 108.810 108.800 0.159 0.000 2.217 62 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 62 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 62 G C 0.473 175.321 174.900 -0.088 0.000 0.990 62 G CA -0.110 45.077 45.100 0.144 0.000 0.627 62 G HN 0.469 nan 8.290 nan 0.000 0.522 63 R N -0.168 120.205 120.500 -0.211 0.000 2.641 63 R HA 0.477 4.817 4.340 0.000 0.000 0.269 63 R C -0.145 175.994 176.300 -0.268 0.000 1.074 63 R CA -0.022 55.827 56.100 -0.419 0.000 1.133 63 R CB 1.103 31.158 30.300 -0.408 0.000 1.029 63 R HN 0.084 nan 8.270 nan 0.000 0.488 64 V N 5.519 125.254 119.914 -0.298 0.000 2.334 64 V HA 0.297 4.417 4.120 0.000 0.000 0.281 64 V C 0.380 176.435 176.094 -0.065 0.000 1.016 64 V CA -0.513 61.712 62.300 -0.124 0.000 0.832 64 V CB 0.953 32.762 31.823 -0.023 0.000 0.999 64 V HN 0.573 nan 8.190 nan 0.000 0.439 65 I N 1.550 122.099 120.570 -0.036 0.000 2.947 65 I HA 0.737 4.907 4.170 0.000 0.000 0.314 65 I C -0.478 175.643 176.117 0.008 0.000 1.028 65 I CA -0.879 60.423 61.300 0.004 0.000 1.077 65 I CB 1.937 39.930 38.000 -0.013 0.000 1.274 65 I HN 0.360 nan 8.210 nan 0.000 0.485 66 K N 2.905 123.272 120.400 -0.053 0.000 2.413 66 K HA 0.294 4.614 4.320 0.000 0.000 0.257 66 K C -1.929 174.441 176.600 -0.383 0.000 0.946 66 K CA -0.643 55.396 56.287 -0.412 0.000 0.823 66 K CB 1.670 33.853 32.500 -0.527 0.000 1.109 66 K HN 0.697 nan 8.250 nan 0.000 0.427 67 Y N 3.205 122.968 120.300 -0.895 0.000 2.327 67 Y HA 0.149 4.699 4.550 0.000 0.000 0.336 67 Y C 0.810 176.215 175.900 -0.824 0.000 1.035 67 Y CA 0.188 57.536 58.100 -1.253 0.000 1.165 67 Y CB 1.040 38.312 38.460 -1.979 0.000 1.181 67 Y HN 0.674 nan 8.280 nan 0.000 0.494 68 E N 3.922 123.472 120.200 -1.084 0.000 2.472 68 E HA 0.305 4.655 4.350 0.000 0.000 0.196 68 E C 0.488 176.578 176.600 -0.851 0.000 1.033 68 E CA 0.481 56.422 56.400 -0.766 0.000 0.886 68 E CB 0.373 29.777 29.700 -0.492 0.000 0.944 68 E HN 0.959 nan 8.360 nan 0.000 0.492 69 G N 1.214 109.048 108.800 -1.610 0.000 2.381 69 G HA2 -0.150 3.811 3.960 0.000 0.000 0.672 69 G HA3 -0.150 3.811 3.960 0.000 0.000 0.672 69 G C -2.579 171.912 174.900 -0.681 0.000 1.324 69 G CA -0.883 43.603 45.100 -1.024 0.000 0.975 69 G HN -0.238 nan 8.290 nan 0.000 0.593 70 P HA -0.171 nan 4.420 nan 0.000 0.215 70 P C 1.834 179.094 177.300 -0.068 0.000 1.163 70 P CA 2.162 65.253 63.100 -0.015 0.000 0.894 70 P CB -0.341 31.368 31.700 0.014 0.000 0.791 71 N N -0.806 117.833 118.700 -0.101 0.000 2.096 71 N HA -0.225 4.515 4.740 0.000 0.000 0.198 71 N C 1.355 176.797 175.510 -0.114 0.000 1.017 71 N CA 2.418 55.408 53.050 -0.100 0.000 0.889 71 N CB -1.443 36.973 38.487 -0.118 0.000 1.081 71 N HN 0.010 nan 8.380 nan 0.000 0.549 72 S N -1.062 114.520 115.700 -0.197 0.000 2.512 72 S HA 0.383 4.853 4.470 0.000 0.000 0.216 72 S C 1.032 175.512 174.600 -0.201 0.000 1.006 72 S CA 0.059 58.150 58.200 -0.183 0.000 0.915 72 S CB 0.230 63.307 63.200 -0.204 0.000 0.824 72 S HN 0.885 nan 8.310 nan 0.000 0.497 73 G N 1.752 110.372 108.800 -0.300 0.000 2.569 73 G HA2 -0.260 3.700 3.960 0.000 0.000 0.259 73 G HA3 -0.260 3.700 3.960 0.000 0.000 0.259 73 G C -0.398 174.292 174.900 -0.349 0.000 1.263 73 G CA -0.355 44.616 45.100 -0.215 0.000 0.928 73 G HN 0.322 nan 8.290 nan 0.000 0.572 74 F N 0.240 120.198 119.950 0.014 0.000 2.370 74 F HA 0.616 5.144 4.527 0.000 0.000 0.324 74 F C 1.114 176.874 175.800 -0.066 0.000 1.116 74 F CA 0.356 58.336 58.000 -0.033 0.000 1.123 74 F CB 1.803 40.809 39.000 0.011 0.000 1.238 74 F HN 0.751 nan 8.300 nan 0.000 0.536 75 V N -1.607 118.372 119.914 0.109 0.000 3.147 75 V HA 0.502 4.622 4.120 0.000 0.000 0.306 75 V C -1.120 175.002 176.094 0.046 0.000 1.209 75 V CA -1.220 61.115 62.300 0.058 0.000 1.023 75 V CB 1.676 33.502 31.823 0.005 0.000 1.059 75 V HN 0.532 nan 8.190 nan 0.000 0.435 76 D N 0.880 121.295 120.400 0.024 0.000 2.472 76 D HA 0.333 4.973 4.640 0.000 0.000 0.237 76 D C -0.194 176.091 176.300 -0.025 0.000 1.141 76 D CA 0.651 54.616 54.000 -0.058 0.000 0.875 76 D CB 1.000 41.781 40.800 -0.032 0.000 1.192 76 D HN 0.658 nan 8.370 nan 0.000 0.450 77 F N 1.599 121.350 119.950 -0.331 0.000 2.268 77 F HA 0.520 5.047 4.527 0.000 0.000 0.262 77 F C -0.140 175.371 175.800 -0.482 0.000 0.910 77 F CA 0.440 58.276 58.000 -0.272 0.000 1.142 77 F CB -0.038 38.916 39.000 -0.077 0.000 1.229 77 F HN 0.382 nan 8.300 nan 0.000 0.781 78 A N -0.956 121.429 122.820 -0.725 0.000 2.569 78 A HA 0.715 5.036 4.320 0.000 0.000 0.290 78 A C -2.254 174.646 177.584 -1.140 0.000 1.136 78 A CA -0.388 51.067 52.037 -0.970 0.000 0.710 78 A CB 0.729 19.377 19.000 -0.587 0.000 1.303 78 A HN 0.240 nan 8.150 nan 0.000 0.413 79 Y N -0.643 119.409 120.300 -0.413 0.000 2.396 79 Y HA 0.548 5.098 4.550 0.000 0.000 0.332 79 Y C 0.974 176.749 175.900 -0.209 0.000 1.034 79 Y CA -0.170 57.701 58.100 -0.381 0.000 1.057 79 Y CB 1.991 40.182 38.460 -0.448 0.000 1.220 79 Y HN 0.813 nan 8.280 nan 0.000 0.440 80 A N 1.552 124.358 122.820 -0.022 0.000 1.930 80 A HA -0.065 4.255 4.320 0.000 0.000 0.217 80 A C 1.317 178.820 177.584 -0.137 0.000 1.175 80 A CA 1.352 53.380 52.037 -0.015 0.000 0.627 80 A CB -0.322 18.724 19.000 0.076 0.000 0.815 80 A HN 0.528 nan 8.150 nan 0.000 0.443 81 S N 0.111 115.663 115.700 -0.246 0.000 2.513 81 S HA 0.367 4.838 4.470 0.000 0.000 0.276 81 S C -1.466 172.950 174.600 -0.307 0.000 1.254 81 S CA -1.437 56.333 58.200 -0.717 0.000 1.053 81 S CB 0.987 63.786 63.200 -0.668 0.000 0.958 81 S HN 0.201 nan 8.310 nan 0.000 0.491 82 P HA -0.050 nan 4.420 nan 0.000 0.228 82 P C -0.055 176.833 177.300 -0.686 0.000 1.151 82 P CA 1.057 63.752 63.100 -0.676 0.000 0.770 82 P CB -0.143 31.027 31.700 -0.883 0.000 0.786 83 Y N -3.879 116.337 120.300 -0.141 0.000 2.467 83 Y HA 0.266 4.816 4.550 0.000 0.000 0.250 83 Y C 1.101 176.998 175.900 -0.005 0.000 1.155 83 Y CA -1.609 56.432 58.100 -0.098 0.000 1.249 83 Y CB -0.906 37.514 38.460 -0.067 0.000 1.146 83 Y HN -0.137 nan 8.280 nan 0.000 0.524 84 W N 3.561 124.880 121.300 0.031 0.000 2.343 84 W HA 0.115 4.775 4.660 0.000 0.000 0.337 84 W C -0.277 176.203 176.519 -0.065 0.000 1.320 84 W CA 0.966 58.308 57.345 -0.005 0.000 1.290 84 W CB 0.266 29.658 29.460 -0.114 0.000 1.206 84 W HN -0.069 nan 8.180 nan 0.000 0.565 85 N N 4.145 122.509 118.700 -0.560 0.000 2.277 85 N HA 0.071 4.811 4.740 0.000 0.000 0.286 85 N C 0.699 175.732 175.510 -0.795 0.000 1.140 85 N CA -0.711 52.063 53.050 -0.461 0.000 0.799 85 N CB 1.964 40.339 38.487 -0.186 0.000 1.596 85 N HN 0.507 nan 8.380 nan 0.000 0.473 86 K N 1.232 121.353 120.400 -0.466 0.000 2.032 86 K HA -0.116 4.205 4.320 0.000 0.000 0.209 86 K C 1.320 177.756 176.600 -0.273 0.000 1.048 86 K CA 1.820 57.892 56.287 -0.358 0.000 0.927 86 K CB -0.007 32.475 32.500 -0.030 0.000 0.712 86 K HN 0.588 nan 8.250 nan 0.000 0.441 87 A N 0.082 122.803 122.820 -0.164 0.000 1.929 87 A HA -0.091 4.229 4.320 0.000 0.000 0.216 87 A C 1.856 179.408 177.584 -0.053 0.000 1.176 87 A CA 0.954 52.944 52.037 -0.078 0.000 0.628 87 A CB -0.465 18.514 19.000 -0.035 0.000 0.816 87 A HN 0.496 nan 8.150 nan 0.000 0.444 88 F N -0.874 118.918 119.950 -0.263 0.000 2.530 88 F HA 0.037 4.564 4.527 0.000 0.000 0.292 88 F C 2.019 177.647 175.800 -0.287 0.000 1.109 88 F CA 0.827 58.687 58.000 -0.232 0.000 1.450 88 F CB -0.014 38.853 39.000 -0.221 0.000 1.114 88 F HN 0.257 nan 8.300 nan 0.000 0.560 89 c N -0.177 118.145 118.600 -0.464 0.000 2.513 89 c HA 0.083 4.653 4.570 0.000 0.000 0.292 89 c C 1.104 175.012 174.090 -0.302 0.000 1.359 89 c CA -0.278 55.686 56.329 -0.608 0.000 1.778 89 c CB -0.799 40.950 42.510 -1.267 0.000 2.180 89 c HN 0.299 nan 8.230 nan 0.000 0.509 90 E N 1.570 121.624 120.200 -0.244 0.000 2.465 90 E HA -0.042 4.308 4.350 0.000 0.000 0.260 90 E C -0.035 176.589 176.600 0.041 0.000 0.980 90 E CA 0.379 56.836 56.400 0.095 0.000 0.927 90 E CB -0.011 29.759 29.700 0.116 0.000 0.934 90 E HN 0.582 nan 8.360 nan 0.000 0.459 91 N N 1.201 119.960 118.700 0.097 0.000 2.708 91 N HA -0.268 4.473 4.740 0.000 0.000 0.251 91 N C -0.528 174.973 175.510 -0.016 0.000 1.123 91 N CA 0.591 53.667 53.050 0.044 0.000 0.739 91 N CB -1.002 37.505 38.487 0.034 0.000 1.113 91 N HN 0.396 nan 8.380 nan 0.000 0.561 92 S N -0.200 115.474 115.700 -0.044 0.000 2.549 92 S HA 0.259 4.729 4.470 0.000 0.000 0.283 92 S C 1.389 175.942 174.600 -0.078 0.000 1.320 92 S CA 0.492 58.627 58.200 -0.109 0.000 1.058 92 S CB 1.059 64.143 63.200 -0.193 0.000 0.882 92 S HN 0.308 nan 8.310 nan 0.000 0.498 93 T N -0.118 114.376 114.554 -0.101 0.000 2.985 93 T HA 0.203 4.553 4.350 0.000 0.000 0.254 93 T C -0.449 174.204 174.700 -0.079 0.000 1.021 93 T CA -0.405 61.642 62.100 -0.089 0.000 0.957 93 T CB -0.369 68.417 68.868 -0.137 0.000 1.047 93 T HN 0.631 nan 8.240 nan 0.000 0.511 94 D N 2.326 122.666 120.400 -0.101 0.000 2.417 94 D HA 0.471 5.111 4.640 0.000 0.000 0.250 94 D C 1.172 177.422 176.300 -0.083 0.000 1.166 94 D CA -0.025 53.922 54.000 -0.089 0.000 0.881 94 D CB 1.147 41.883 40.800 -0.106 0.000 1.164 94 D HN 0.275 nan 8.370 nan 0.000 0.467 95 A N 2.600 125.391 122.820 -0.049 0.000 2.066 95 A HA -0.145 4.175 4.320 0.000 0.000 0.218 95 A C 1.488 179.032 177.584 -0.066 0.000 1.157 95 A CA 0.739 52.754 52.037 -0.037 0.000 0.670 95 A CB -0.218 18.781 19.000 -0.001 0.000 0.804 95 A HN 0.457 nan 8.150 nan 0.000 0.453 96 E N 0.158 120.322 120.200 -0.060 0.000 2.481 96 E HA 0.021 4.371 4.350 0.000 0.000 0.195 96 E C 1.494 178.055 176.600 -0.064 0.000 1.047 96 E CA 0.619 56.989 56.400 -0.051 0.000 0.867 96 E CB -0.176 29.512 29.700 -0.020 0.000 0.858 96 E HN 0.556 nan 8.360 nan 0.000 0.513 97 K N 0.643 120.973 120.400 -0.116 0.000 2.365 97 K HA 0.041 4.361 4.320 0.000 0.000 0.199 97 K C 1.672 178.193 176.600 -0.131 0.000 1.045 97 K CA 0.331 56.517 56.287 -0.167 0.000 0.962 97 K CB 0.110 32.389 32.500 -0.369 0.000 0.759 97 K HN 0.027 nan 8.250 nan 0.000 0.469 98 R N 0.199 120.580 120.500 -0.198 0.000 2.081 98 R HA -0.100 4.240 4.340 0.000 0.000 0.235 98 R C -1.003 174.985 176.300 -0.521 0.000 1.131 98 R CA 1.194 57.087 56.100 -0.345 0.000 0.960 98 R CB -1.183 28.823 30.300 -0.490 0.000 0.856 98 R HN 0.131 nan 8.270 nan 0.000 0.436 99 P HA -0.179 nan 4.420 nan 0.000 0.217 99 P C 0.876 178.211 177.300 0.058 0.000 1.148 99 P CA 1.163 64.059 63.100 -0.340 0.000 0.828 99 P CB 0.125 31.743 31.700 -0.135 0.000 0.783 100 L N -1.984 119.307 121.223 0.113 0.000 2.253 100 L HA 0.025 4.366 4.340 0.000 0.000 0.205 100 L C 2.309 179.377 176.870 0.330 0.000 1.078 100 L CA 1.362 56.352 54.840 0.250 0.000 0.805 100 L CB -1.443 40.716 42.059 0.167 0.000 0.963 100 L HN 0.005 nan 8.230 nan 0.000 0.459 101 c N -0.613 118.127 118.600 0.234 0.000 2.485 101 c HA 0.536 5.106 4.570 0.000 0.000 0.277 101 c C 1.322 175.612 174.090 0.334 0.000 1.376 101 c CA 0.386 56.864 56.329 0.250 0.000 1.759 101 c CB -1.065 41.509 42.510 0.107 0.000 1.970 101 c HN 0.711 nan 8.230 nan 0.000 0.509 102 G N 0.321 109.310 108.800 0.316 0.000 2.730 102 G HA2 0.036 3.996 3.960 0.000 0.000 0.686 102 G HA3 0.036 3.996 3.960 0.000 0.000 0.686 102 G C -0.881 174.190 174.900 0.286 0.000 1.343 102 G CA -0.586 44.760 45.100 0.410 0.000 0.826 102 G HN 0.370 nan 8.290 nan 0.000 0.582 103 R N 0.118 120.833 120.500 0.359 0.000 2.518 103 R HA 0.612 4.952 4.340 0.000 0.000 0.287 103 R C -0.715 175.685 176.300 0.168 0.000 1.135 103 R CA -0.369 55.852 56.100 0.203 0.000 0.967 103 R CB 1.329 31.792 30.300 0.271 0.000 1.212 103 R HN 0.762 nan 8.270 nan 0.000 0.422 104 T N 4.000 118.536 114.554 -0.029 0.000 2.837 104 T HA 0.360 4.711 4.350 0.000 0.000 0.285 104 T C 0.387 174.951 174.700 -0.227 0.000 0.984 104 T CA 0.018 62.115 62.100 -0.005 0.000 1.049 104 T CB 0.650 69.500 68.868 -0.030 0.000 0.947 104 T HN 0.449 nan 8.240 nan 0.000 0.472 105 Y N 0.996 121.283 120.300 -0.022 0.000 2.498 105 Y HA 0.324 4.874 4.550 0.000 0.000 0.259 105 Y C 0.850 176.606 175.900 -0.241 0.000 1.086 105 Y CA -0.352 57.661 58.100 -0.146 0.000 1.287 105 Y CB 0.926 39.304 38.460 -0.136 0.000 1.146 105 Y HN 0.500 nan 8.280 nan 0.000 0.523 106 D N -0.443 119.934 120.400 -0.038 0.000 2.663 106 D HA 0.417 5.057 4.640 0.000 0.000 0.233 106 D C -1.496 174.794 176.300 -0.017 0.000 1.240 106 D CA -0.466 53.499 54.000 -0.058 0.000 0.774 106 D CB 1.737 42.520 40.800 -0.029 0.000 1.443 106 D HN 0.046 nan 8.370 nan 0.000 0.441 107 I N -1.328 119.235 120.570 -0.011 0.000 2.802 107 I HA 0.792 4.962 4.170 0.000 0.000 0.298 107 I C -1.088 175.064 176.117 0.057 0.000 1.176 107 I CA -0.726 60.583 61.300 0.015 0.000 1.025 107 I CB 2.360 40.352 38.000 -0.012 0.000 1.243 107 I HN 0.209 nan 8.210 nan 0.000 0.424 108 S N 3.264 119.020 115.700 0.092 0.000 2.706 108 S HA 0.423 4.893 4.470 0.000 0.000 0.270 108 S C -1.360 173.338 174.600 0.164 0.000 1.163 108 S CA -0.356 57.924 58.200 0.133 0.000 1.042 108 S CB 0.689 63.965 63.200 0.127 0.000 1.079 108 S HN 0.571 nan 8.310 nan 0.000 0.474 109 Y N 4.171 124.489 120.300 0.030 0.000 2.411 109 Y HA 0.340 4.890 4.550 0.000 0.000 0.333 109 Y C 0.745 176.701 175.900 0.094 0.000 1.186 109 Y CA 0.494 58.606 58.100 0.020 0.000 1.381 109 Y CB 0.643 39.068 38.460 -0.059 0.000 1.273 109 Y HN 0.688 nan 8.280 nan 0.000 0.546 110 N N 5.567 124.279 118.700 0.020 0.000 2.527 110 N HA 0.087 4.828 4.740 0.000 0.000 0.236 110 N C 0.200 175.812 175.510 0.171 0.000 0.999 110 N CA -0.003 53.113 53.050 0.110 0.000 0.935 110 N CB 0.345 38.903 38.487 0.118 0.000 1.132 110 N HN 0.862 nan 8.380 nan 0.000 0.511 111 L N 2.115 123.486 121.223 0.247 0.000 2.129 111 L HA -0.236 4.105 4.340 0.000 0.000 0.212 111 L C 1.973 178.944 176.870 0.169 0.000 1.087 111 L CA 1.249 56.241 54.840 0.253 0.000 0.757 111 L CB -0.243 41.926 42.059 0.183 0.000 0.896 111 L HN 0.476 nan 8.230 nan 0.000 0.434 112 Q N 0.589 120.460 119.800 0.117 0.000 2.020 112 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 112 Q C 1.432 177.483 176.000 0.084 0.000 0.982 112 Q CA 1.855 57.710 55.803 0.087 0.000 0.838 112 Q CB -0.266 28.512 28.738 0.066 0.000 0.899 112 Q HN 0.738 nan 8.270 nan 0.000 0.423 113 N N -1.217 117.529 118.700 0.077 0.000 2.273 113 N HA 0.127 4.867 4.740 0.000 0.000 0.231 113 N C -0.806 174.727 175.510 0.039 0.000 1.134 113 N CA -0.031 53.054 53.050 0.058 0.000 0.856 113 N CB 0.065 38.583 38.487 0.051 0.000 1.068 113 N HN 0.084 nan 8.380 nan 0.000 0.510 114 N N 1.358 120.104 118.700 0.075 0.000 2.702 114 N HA -0.181 4.559 4.740 0.000 0.000 0.255 114 N C -1.025 174.347 175.510 -0.230 0.000 0.983 114 N CA 0.787 53.876 53.050 0.064 0.000 0.768 114 N CB -0.297 38.293 38.487 0.172 0.000 0.918 114 N HN 0.537 nan 8.380 nan 0.000 0.540 115 Q N 0.263 119.846 119.800 -0.363 0.000 2.266 115 Q HA 0.416 4.756 4.340 0.000 0.000 0.261 115 Q C -0.174 175.381 176.000 -0.740 0.000 0.985 115 Q CA -0.543 55.006 55.803 -0.424 0.000 0.873 115 Q CB 2.342 30.935 28.738 -0.243 0.000 1.306 115 Q HN 0.310 nan 8.270 nan 0.000 0.447 116 L N 3.031 123.873 121.223 -0.634 0.000 2.276 116 L HA 0.378 4.718 4.340 0.000 0.000 0.286 116 L C -1.226 175.437 176.870 -0.345 0.000 1.024 116 L CA -0.689 53.877 54.840 -0.457 0.000 0.826 116 L CB 0.482 42.396 42.059 -0.242 0.000 1.211 116 L HN 0.588 nan 8.230 nan 0.000 0.422 117 Y N 5.078 125.277 120.300 -0.168 0.000 2.319 117 Y HA 0.413 4.964 4.550 0.000 0.000 0.328 117 Y C 0.277 176.121 175.900 -0.093 0.000 1.133 117 Y CA -0.123 57.904 58.100 -0.121 0.000 1.265 117 Y CB 1.147 39.549 38.460 -0.097 0.000 1.218 117 Y HN 0.376 nan 8.280 nan 0.000 0.508 118 I N 4.144 124.718 120.570 0.007 0.000 2.499 118 I HA 0.367 4.537 4.170 0.000 0.000 0.288 118 I C -1.158 174.955 176.117 -0.008 0.000 1.048 118 I CA -1.188 60.107 61.300 -0.008 0.000 1.062 118 I CB 1.877 39.851 38.000 -0.043 0.000 1.238 118 I HN 0.318 nan 8.210 nan 0.000 0.426 119 V N 2.440 122.364 119.914 0.017 0.000 2.417 119 V HA 0.620 4.741 4.120 0.000 0.000 0.291 119 V C -0.931 175.242 176.094 0.132 0.000 1.024 119 V CA -0.249 62.071 62.300 0.034 0.000 0.861 119 V CB 1.799 33.630 31.823 0.014 0.000 0.985 119 V HN 0.777 nan 8.190 nan 0.000 0.436 120 D N 3.200 123.700 120.400 0.167 0.000 2.619 120 D HA 0.248 4.888 4.640 0.000 0.000 0.241 120 D C 0.664 177.110 176.300 0.242 0.000 1.087 120 D CA -0.325 53.826 54.000 0.252 0.000 0.851 120 D CB 2.751 43.694 40.800 0.238 0.000 1.474 120 D HN 0.779 nan 8.370 nan 0.000 0.478 121 C N 3.414 122.894 119.300 0.300 0.000 2.429 121 C HA -0.125 4.335 4.460 0.000 0.000 0.277 121 C C 1.874 176.672 174.990 -0.320 0.000 1.262 121 C CA 0.841 59.851 59.018 -0.013 0.000 1.733 121 C CB -1.188 26.374 27.740 -0.298 0.000 2.010 121 C HN 0.704 nan 8.230 nan 0.000 0.483 122 Y N -2.492 117.766 120.300 -0.070 0.000 2.509 122 Y HA 0.224 4.775 4.550 0.000 0.000 0.270 122 Y C 1.593 176.909 175.900 -0.974 0.000 1.103 122 Y CA 0.601 58.466 58.100 -0.392 0.000 1.278 122 Y CB -0.127 38.188 38.460 -0.242 0.000 1.087 122 Y HN 0.327 nan 8.280 nan 0.000 0.542 123 Y N -1.235 118.943 120.300 -0.203 0.000 2.531 123 Y HA 0.192 4.742 4.550 0.000 0.000 0.249 123 Y C 0.461 176.231 175.900 -0.217 0.000 1.168 123 Y CA -0.700 57.260 58.100 -0.232 0.000 1.226 123 Y CB -0.158 38.302 38.460 -0.001 0.000 1.177 123 Y HN 0.044 nan 8.280 nan 0.000 0.527 124 H N -1.198 117.991 119.070 0.198 0.000 1.452 124 H HA -0.285 4.272 4.556 0.000 0.000 0.090 124 H C -0.264 175.107 175.328 0.073 0.000 2.870 124 H CA 0.607 56.767 56.048 0.186 0.000 1.901 124 H CB -1.167 28.795 29.762 0.334 0.000 2.257 124 H HN 0.194 nan 8.280 nan 0.000 0.961 125 L N 2.062 123.373 121.223 0.147 0.000 2.290 125 L HA 0.459 4.799 4.340 0.000 0.000 0.284 125 L C 0.381 177.196 176.870 -0.091 0.000 1.078 125 L CA 0.813 55.570 54.840 -0.138 0.000 0.815 125 L CB 0.666 42.445 42.059 -0.466 0.000 1.162 125 L HN 0.768 nan 8.230 nan 0.000 0.435 126 S N 3.713 119.352 115.700 -0.102 0.000 2.671 126 S HA 0.831 5.302 4.470 0.000 0.000 0.277 126 S C -1.068 173.404 174.600 -0.213 0.000 1.165 126 S CA -0.622 57.503 58.200 -0.125 0.000 0.822 126 S CB 1.533 64.696 63.200 -0.061 0.000 1.150 126 S HN 0.765 nan 8.310 nan 0.000 0.479 127 V N 0.082 119.822 119.914 -0.290 0.000 2.925 127 V HA 0.893 5.014 4.120 0.000 0.000 0.311 127 V C -1.302 174.592 176.094 -0.333 0.000 1.104 127 V CA -0.516 61.494 62.300 -0.484 0.000 0.954 127 V CB 1.837 33.192 31.823 -0.781 0.000 1.022 127 V HN 1.108 nan 8.190 nan 0.000 0.427 128 V N 4.728 124.441 119.914 -0.335 0.000 2.914 128 V HA 0.937 5.057 4.120 0.000 0.000 0.314 128 V C 0.682 176.646 176.094 -0.217 0.000 1.084 128 V CA 0.408 62.560 62.300 -0.247 0.000 0.963 128 V CB 2.139 33.818 31.823 -0.240 0.000 1.025 128 V HN 1.212 nan 8.190 nan 0.000 0.432 129 G N 1.602 110.308 108.800 -0.156 0.000 2.508 129 G HA2 0.295 4.255 3.960 0.000 0.000 0.278 129 G HA3 0.295 4.255 3.960 0.000 0.000 0.278 129 G C 1.207 176.126 174.900 0.032 0.000 1.389 129 G CA 0.394 45.442 45.100 -0.087 0.000 1.050 129 G HN 1.303 nan 8.290 nan 0.000 0.522 130 S N -0.640 115.113 115.700 0.089 0.000 2.423 130 S HA -0.099 4.372 4.470 0.000 0.000 0.231 130 S C 1.472 176.255 174.600 0.306 0.000 1.014 130 S CA 1.750 60.087 58.200 0.230 0.000 0.965 130 S CB -0.102 63.196 63.200 0.163 0.000 0.785 130 S HN 0.617 nan 8.310 nan 0.000 0.495 131 E N 1.612 121.888 120.200 0.126 0.000 2.444 131 E HA 0.365 4.715 4.350 0.000 0.000 0.191 131 E C 1.221 177.709 176.600 -0.187 0.000 1.041 131 E CA 0.317 56.749 56.400 0.054 0.000 0.883 131 E CB -1.050 28.659 29.700 0.014 0.000 1.024 131 E HN 0.574 nan 8.360 nan 0.000 0.470 132 G N 0.744 109.226 108.800 -0.531 0.000 2.564 132 G HA2 0.007 3.967 3.960 0.000 0.000 0.273 132 G HA3 0.007 3.967 3.960 0.000 0.000 0.273 132 G C 0.624 175.122 174.900 -0.670 0.000 1.242 132 G CA 0.727 45.018 45.100 -1.349 0.000 0.951 132 G HN 1.302 nan 8.290 nan 0.000 0.564 133 G N -2.457 105.958 108.800 -0.641 0.000 2.548 133 G HA2 0.203 4.164 3.960 0.000 0.000 0.208 133 G HA3 0.203 4.164 3.960 0.000 0.000 0.208 133 G C -0.170 174.569 174.900 -0.269 0.000 1.308 133 G CA 0.462 45.368 45.100 -0.323 0.000 0.924 133 G HN 1.700 nan 8.290 nan 0.000 0.540 134 H N 0.669 119.746 119.070 0.012 0.000 2.683 134 H HA 0.529 5.086 4.556 0.000 0.000 0.339 134 H C 1.033 176.301 175.328 -0.100 0.000 1.081 134 H CA 0.669 56.714 56.048 -0.005 0.000 1.432 134 H CB 1.113 30.849 29.762 -0.044 0.000 1.462 134 H HN 0.966 nan 8.280 nan 0.000 0.557 135 A N 2.993 125.805 122.820 -0.014 0.000 2.286 135 A HA 0.283 4.603 4.320 0.000 0.000 0.286 135 A C 0.394 177.938 177.584 -0.066 0.000 1.097 135 A CA -0.514 51.472 52.037 -0.084 0.000 0.821 135 A CB 0.485 19.421 19.000 -0.106 0.000 1.076 135 A HN 0.665 nan 8.150 nan 0.000 0.490 136 T N 1.563 116.061 114.554 -0.093 0.000 2.832 136 T HA 0.261 4.612 4.350 0.000 0.000 0.296 136 T C 0.113 174.772 174.700 -0.069 0.000 0.968 136 T CA 0.227 62.282 62.100 -0.075 0.000 1.107 136 T CB 0.346 69.163 68.868 -0.085 0.000 0.916 136 T HN 0.613 nan 8.240 nan 0.000 0.517 137 Q N 3.554 123.336 119.800 -0.029 0.000 2.294 137 Q HA 0.310 4.650 4.340 0.000 0.000 0.257 137 Q C 0.586 176.566 176.000 -0.032 0.000 0.955 137 Q CA -0.301 55.499 55.803 -0.005 0.000 0.936 137 Q CB 0.604 29.378 28.738 0.060 0.000 1.188 137 Q HN 0.697 nan 8.270 nan 0.000 0.420 138 L N 2.294 123.461 121.223 -0.094 0.000 2.298 138 L HA 0.376 4.716 4.340 0.000 0.000 0.209 138 L C 0.277 177.071 176.870 -0.128 0.000 1.084 138 L CA 0.274 54.995 54.840 -0.197 0.000 0.816 138 L CB 0.452 42.216 42.059 -0.491 0.000 0.967 138 L HN 0.654 nan 8.230 nan 0.000 0.460 139 A N -1.226 121.578 122.820 -0.028 0.000 2.594 139 A HA 0.498 4.818 4.320 0.000 0.000 0.296 139 A C 0.030 177.702 177.584 0.146 0.000 1.056 139 A CA 0.136 52.223 52.037 0.084 0.000 0.693 139 A CB 0.781 19.899 19.000 0.197 0.000 1.278 139 A HN 0.072 nan 8.150 nan 0.000 0.408 140 T N -2.319 112.119 114.554 -0.193 0.000 3.087 140 T HA 0.550 4.901 4.350 0.000 0.000 0.283 140 T C 0.455 174.266 174.700 -1.482 0.000 0.956 140 T CA 0.766 62.509 62.100 -0.594 0.000 0.894 140 T CB -0.550 68.139 68.868 -0.299 0.000 1.160 140 T HN 2.268 nan 8.240 nan 0.000 0.532 141 S N -0.307 114.486 115.700 -1.511 0.000 2.636 141 S HA 0.732 5.202 4.470 0.000 0.000 0.266 141 S C -2.026 172.212 174.600 -0.604 0.000 1.147 141 S CA -0.353 57.062 58.200 -1.308 0.000 0.815 141 S CB 1.757 64.605 63.200 -0.586 0.000 1.119 141 S HN 0.812 nan 8.310 nan 0.000 0.470 142 V N 0.732 120.514 119.914 -0.221 0.000 3.048 142 V HA 0.602 4.722 4.120 0.000 0.000 0.303 142 V C -1.095 174.999 176.094 0.001 0.000 1.214 142 V CA -0.000 62.316 62.300 0.027 0.000 0.984 142 V CB 1.697 33.656 31.823 0.227 0.000 1.054 142 V HN 1.177 nan 8.190 nan 0.000 0.430 143 D N 3.841 124.247 120.400 0.010 0.000 3.039 143 D HA -0.163 4.478 4.640 0.000 0.000 0.222 143 D C 1.098 177.387 176.300 -0.017 0.000 1.179 143 D CA 2.628 56.630 54.000 0.003 0.000 0.880 143 D CB -1.192 39.616 40.800 0.014 0.000 1.115 143 D HN 1.940 nan 8.370 nan 0.000 0.416 144 G N -1.943 106.832 108.800 -0.041 0.000 2.148 144 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 144 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 144 G C 0.227 175.088 174.900 -0.065 0.000 0.981 144 G CA 0.278 45.345 45.100 -0.055 0.000 0.670 144 G HN 0.849 nan 8.290 nan 0.000 0.528 145 V N 0.708 120.579 119.914 -0.071 0.000 2.326 145 V HA 0.449 4.570 4.120 0.000 0.000 0.281 145 V C -1.690 174.331 176.094 -0.122 0.000 1.015 145 V CA -2.097 60.165 62.300 -0.064 0.000 0.823 145 V CB 1.557 33.370 31.823 -0.016 0.000 1.009 145 V HN 0.077 nan 8.190 nan 0.000 0.436 146 P HA 0.033 nan 4.420 nan 0.000 0.266 146 P C -0.520 176.692 177.300 -0.146 0.000 1.186 146 P CA 0.222 63.171 63.100 -0.251 0.000 0.767 146 P CB 0.207 31.821 31.700 -0.144 0.000 0.820 147 F N 2.040 121.883 119.950 -0.179 0.000 2.399 147 F HA 0.232 4.759 4.527 0.000 0.000 0.342 147 F C 1.710 177.491 175.800 -0.031 0.000 1.106 147 F CA -0.010 57.935 58.000 -0.091 0.000 1.196 147 F CB 0.266 39.211 39.000 -0.090 0.000 1.163 147 F HN 0.236 nan 8.300 nan 0.000 0.547 148 K N 1.337 121.891 120.400 0.257 0.000 2.329 148 K HA 0.012 4.333 4.320 0.000 0.000 0.198 148 K C -0.478 176.253 176.600 0.217 0.000 1.085 148 K CA 0.699 57.095 56.287 0.182 0.000 0.961 148 K CB 0.473 33.042 32.500 0.116 0.000 0.971 148 K HN 0.679 nan 8.250 nan 0.000 0.502 149 W N 2.599 123.903 121.300 0.007 0.000 2.258 149 W HA 0.335 4.995 4.660 0.000 0.000 0.287 149 W C -1.407 175.095 176.519 -0.028 0.000 1.024 149 W CA -1.501 55.799 57.345 -0.076 0.000 1.377 149 W CB -0.505 28.870 29.460 -0.142 0.000 1.351 149 W HN -0.200 nan 8.180 nan 0.000 0.334 150 L N 4.788 126.193 121.223 0.303 0.000 2.490 150 L HA -0.026 4.314 4.340 0.000 0.000 0.274 150 L C 0.550 177.552 176.870 0.220 0.000 1.201 150 L CA 0.645 55.586 54.840 0.169 0.000 0.869 150 L CB 0.436 42.560 42.059 0.109 0.000 1.123 150 L HN 0.503 nan 8.230 nan 0.000 0.484 151 Y N 2.117 122.382 120.300 -0.059 0.000 2.731 151 Y HA 0.443 4.994 4.550 0.000 0.000 0.269 151 Y C 0.579 176.496 175.900 0.030 0.000 1.156 151 Y CA 0.243 58.283 58.100 -0.100 0.000 1.191 151 Y CB 0.817 39.017 38.460 -0.434 0.000 1.382 151 Y HN 0.575 nan 8.280 nan 0.000 0.477 152 A N 0.558 123.515 122.820 0.228 0.000 2.384 152 A HA 0.758 5.079 4.320 0.000 0.000 0.312 152 A C -1.799 175.891 177.584 0.177 0.000 1.113 152 A CA -0.418 51.719 52.037 0.168 0.000 0.779 152 A CB 1.746 20.871 19.000 0.209 0.000 1.307 152 A HN 0.191 nan 8.150 nan 0.000 0.436 153 V N -0.012 119.992 119.914 0.150 0.000 3.120 153 V HA 0.862 4.983 4.120 0.000 0.000 0.303 153 V C -0.903 175.285 176.094 0.156 0.000 1.238 153 V CA 0.415 62.820 62.300 0.175 0.000 1.008 153 V CB 2.360 34.258 31.823 0.123 0.000 1.064 153 V HN 1.493 nan 8.190 nan 0.000 0.434 154 T N 3.534 118.192 114.554 0.173 0.000 2.942 154 T HA 0.629 4.979 4.350 0.000 0.000 0.327 154 T C -1.782 173.003 174.700 0.142 0.000 1.360 154 T CA -0.202 61.992 62.100 0.158 0.000 1.055 154 T CB 1.447 70.416 68.868 0.170 0.000 1.261 154 T HN 0.978 nan 8.240 nan 0.000 0.485 155 V N 3.415 123.384 119.914 0.091 0.000 2.448 155 V HA 0.529 4.649 4.120 0.000 0.000 0.295 155 V C -0.184 175.962 176.094 0.088 0.000 1.025 155 V CA -0.989 61.332 62.300 0.035 0.000 0.859 155 V CB 1.628 33.422 31.823 -0.048 0.000 0.988 155 V HN 0.902 nan 8.190 nan 0.000 0.431 156 D N 4.186 124.658 120.400 0.120 0.000 2.393 156 D HA 0.142 4.782 4.640 0.000 0.000 0.232 156 D C 1.195 177.532 176.300 0.062 0.000 1.192 156 D CA -0.141 53.922 54.000 0.105 0.000 0.882 156 D CB 1.342 42.248 40.800 0.177 0.000 1.038 156 D HN 0.515 nan 8.370 nan 0.000 0.499 157 Q N 3.376 123.207 119.800 0.051 0.000 2.234 157 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 157 Q C 1.790 177.813 176.000 0.038 0.000 0.980 157 Q CA 0.865 56.697 55.803 0.048 0.000 0.869 157 Q CB -0.116 28.654 28.738 0.054 0.000 0.912 157 Q HN 0.617 nan 8.270 nan 0.000 0.436 158 R N 0.936 121.455 120.500 0.031 0.000 2.081 158 R HA -0.119 4.221 4.340 0.000 0.000 0.235 158 R C 2.011 178.331 176.300 0.033 0.000 1.131 158 R CA 2.018 58.135 56.100 0.027 0.000 0.960 158 R CB -0.042 30.269 30.300 0.018 0.000 0.856 158 R HN 0.370 nan 8.270 nan 0.000 0.436 159 T N -4.762 109.817 114.554 0.042 0.000 3.015 159 T HA 0.285 4.635 4.350 0.000 0.000 0.250 159 T C 1.355 176.069 174.700 0.022 0.000 1.057 159 T CA 0.468 62.591 62.100 0.040 0.000 1.066 159 T CB 0.849 69.754 68.868 0.061 0.000 0.959 159 T HN 0.444 nan 8.240 nan 0.000 0.488 160 G N 1.478 110.288 108.800 0.018 0.000 2.175 160 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 160 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 160 G C 0.004 174.863 174.900 -0.068 0.000 0.982 160 G CA -0.004 45.090 45.100 -0.011 0.000 0.641 160 G HN 0.641 nan 8.290 nan 0.000 0.527 161 I N 1.170 121.708 120.570 -0.053 0.000 2.472 161 I HA 0.424 4.595 4.170 0.000 0.000 0.290 161 I C 0.628 176.609 176.117 -0.225 0.000 1.016 161 I CA -0.852 60.350 61.300 -0.162 0.000 1.348 161 I CB 1.647 39.534 38.000 -0.188 0.000 1.417 161 I HN -0.108 nan 8.210 nan 0.000 0.521 162 V N 6.870 126.598 119.914 -0.309 0.000 2.394 162 V HA 0.284 4.404 4.120 0.000 0.000 0.282 162 V C -0.734 175.209 176.094 -0.252 0.000 1.031 162 V CA -0.497 61.677 62.300 -0.210 0.000 0.881 162 V CB 0.734 32.460 31.823 -0.162 0.000 0.982 162 V HN 0.394 nan 8.190 nan 0.000 0.451 163 Y N 5.679 126.059 120.300 0.132 0.000 2.377 163 Y HA 0.792 5.342 4.550 0.000 0.000 0.339 163 Y C -0.051 175.974 175.900 0.209 0.000 1.011 163 Y CA -0.804 57.363 58.100 0.112 0.000 1.093 163 Y CB 1.731 40.191 38.460 -0.001 0.000 1.201 163 Y HN 0.693 nan 8.280 nan 0.000 0.455 164 F N -1.577 118.411 119.950 0.064 0.000 2.745 164 F HA 0.811 5.338 4.527 0.000 0.000 0.316 164 F C -1.148 174.620 175.800 -0.053 0.000 1.155 164 F CA -1.106 56.893 58.000 -0.003 0.000 0.937 164 F CB 1.828 40.793 39.000 -0.059 0.000 1.361 164 F HN 0.256 nan 8.300 nan 0.000 0.472 165 T N 0.522 115.092 114.554 0.028 0.000 2.886 165 T HA 0.376 4.726 4.350 0.000 0.000 0.292 165 T C -2.095 172.561 174.700 -0.073 0.000 1.012 165 T CA -0.357 61.678 62.100 -0.107 0.000 0.982 165 T CB 1.403 70.250 68.868 -0.034 0.000 1.018 165 T HN 0.810 nan 8.240 nan 0.000 0.451 166 D N 2.288 122.595 120.400 -0.156 0.000 2.278 166 D HA 0.331 4.972 4.640 0.000 0.000 0.245 166 D C 1.249 177.463 176.300 -0.143 0.000 1.052 166 D CA -0.629 53.307 54.000 -0.106 0.000 0.834 166 D CB 1.751 42.511 40.800 -0.067 0.000 1.194 166 D HN 0.260 nan 8.370 nan 0.000 0.481 167 V N 2.227 122.003 119.914 -0.229 0.000 2.591 167 V HA 0.181 4.301 4.120 0.000 0.000 0.249 167 V C 0.498 176.512 176.094 -0.134 0.000 1.053 167 V CA 1.684 63.780 62.300 -0.341 0.000 1.068 167 V CB -0.240 31.099 31.823 -0.808 0.000 0.689 167 V HN 0.476 nan 8.190 nan 0.000 0.462 168 S N -1.162 114.539 115.700 0.001 0.000 2.596 168 S HA 0.437 4.907 4.470 0.000 0.000 0.270 168 S C 0.475 175.118 174.600 0.072 0.000 1.155 168 S CA 0.221 58.459 58.200 0.063 0.000 0.827 168 S CB 1.528 64.822 63.200 0.157 0.000 1.130 168 S HN 0.767 nan 8.310 nan 0.000 0.467 169 T N 0.918 115.492 114.554 0.034 0.000 3.060 169 T HA 0.311 4.661 4.350 0.000 0.000 0.249 169 T C 1.292 175.965 174.700 -0.045 0.000 1.079 169 T CA 0.339 62.450 62.100 0.019 0.000 1.013 169 T CB -0.188 68.684 68.868 0.007 0.000 0.975 169 T HN 0.407 nan 8.240 nan 0.000 0.518 170 L N -1.298 119.858 121.223 -0.112 0.000 2.433 170 L HA 0.480 4.820 4.340 0.000 0.000 0.200 170 L C -0.298 176.303 176.870 -0.449 0.000 1.059 170 L CA 0.032 54.656 54.840 -0.360 0.000 0.835 170 L CB 0.563 42.231 42.059 -0.652 0.000 1.076 170 L HN 0.185 nan 8.230 nan 0.000 0.481 171 Y N -0.054 120.297 120.300 0.085 0.000 2.446 171 Y HA 0.410 4.960 4.550 0.000 0.000 0.338 171 Y C -0.204 175.762 175.900 0.110 0.000 1.055 171 Y CA -1.877 56.276 58.100 0.088 0.000 1.101 171 Y CB 0.910 39.434 38.460 0.106 0.000 1.221 171 Y HN 0.091 nan 8.280 nan 0.000 0.460 172 D N -1.104 119.381 120.400 0.141 0.000 2.494 172 D HA 0.210 4.851 4.640 0.000 0.000 0.259 172 D C 0.493 176.504 176.300 -0.482 0.000 1.109 172 D CA -0.476 53.442 54.000 -0.137 0.000 1.040 172 D CB 0.594 41.209 40.800 -0.307 0.000 1.175 172 D HN 0.480 nan 8.370 nan 0.000 0.584 173 D N -0.593 119.004 120.400 -1.339 0.000 4.769 173 D HA -0.326 4.314 4.640 0.000 0.000 0.434 173 D C 1.561 177.606 176.300 -0.426 0.000 1.471 173 D CA 2.621 55.945 54.000 -1.127 0.000 1.222 173 D CB -0.068 40.462 40.800 -0.451 0.000 0.703 173 D HN 0.570 nan 8.370 nan 0.000 0.751 174 R N -0.876 119.528 120.500 -0.160 0.000 2.313 174 R HA 0.247 4.587 4.340 0.000 0.000 0.199 174 R C 1.669 177.969 176.300 0.001 0.000 0.958 174 R CA 0.787 56.869 56.100 -0.030 0.000 1.047 174 R CB 0.164 30.483 30.300 0.031 0.000 0.955 174 R HN 0.168 nan 8.270 nan 0.000 0.481 175 G N 0.710 109.514 108.800 0.007 0.000 3.518 175 G HA2 0.158 4.119 3.960 0.000 0.000 0.273 175 G HA3 0.158 4.119 3.960 0.000 0.000 0.273 175 G C 1.038 175.924 174.900 -0.023 0.000 1.199 175 G CA -0.328 44.797 45.100 0.042 0.000 0.899 175 G HN -0.002 nan 8.290 nan 0.000 0.533 176 V N 0.242 120.169 119.914 0.021 0.000 2.261 176 V HA -0.247 3.873 4.120 0.000 0.000 0.246 176 V C 2.842 178.914 176.094 -0.036 0.000 1.047 176 V CA 2.267 64.594 62.300 0.046 0.000 1.015 176 V CB -0.430 31.442 31.823 0.082 0.000 0.642 176 V HN 0.500 nan 8.190 nan 0.000 0.446 177 Q N 0.194 119.983 119.800 -0.019 0.000 2.142 177 Q HA -0.333 4.007 4.340 0.000 0.000 0.213 177 Q C 2.138 178.079 176.000 -0.098 0.000 1.004 177 Q CA 2.533 58.327 55.803 -0.015 0.000 0.883 177 Q CB -0.421 28.331 28.738 0.025 0.000 0.939 177 Q HN 0.671 nan 8.270 nan 0.000 0.413 178 Q N -0.288 119.372 119.800 -0.233 0.000 2.050 178 Q HA -0.070 4.271 4.340 0.000 0.000 0.202 178 Q C 2.106 177.825 176.000 -0.469 0.000 0.980 178 Q CA 1.761 57.294 55.803 -0.451 0.000 0.840 178 Q CB -0.262 27.889 28.738 -0.979 0.000 0.898 178 Q HN 0.512 nan 8.270 nan 0.000 0.424 179 I N -0.200 120.111 120.570 -0.431 0.000 2.118 179 I HA -0.354 3.816 4.170 0.000 0.000 0.241 179 I C 1.991 178.065 176.117 -0.070 0.000 1.070 179 I CA 1.110 62.306 61.300 -0.174 0.000 1.327 179 I CB -0.351 37.624 38.000 -0.042 0.000 1.034 179 I HN 0.319 nan 8.210 nan 0.000 0.405 180 M N -0.260 119.304 119.600 -0.060 0.000 2.108 180 M HA -0.216 4.265 4.480 0.000 0.000 0.261 180 M C 1.884 178.193 176.300 0.014 0.000 1.066 180 M CA 1.787 57.086 55.300 -0.002 0.000 1.107 180 M CB -1.448 31.156 32.600 0.007 0.000 1.356 180 M HN 0.200 nan 8.290 nan 0.000 0.406 181 D N 0.422 120.813 120.400 -0.015 0.000 2.144 181 D HA -0.088 4.552 4.640 0.000 0.000 0.199 181 D C 1.946 178.258 176.300 0.021 0.000 0.984 181 D CA 1.950 55.954 54.000 0.008 0.000 0.834 181 D CB -0.220 40.574 40.800 -0.010 0.000 0.955 181 D HN 0.496 nan 8.370 nan 0.000 0.465 182 T N -3.290 111.269 114.554 0.008 0.000 3.069 182 T HA 0.166 4.516 4.350 0.000 0.000 0.252 182 T C 0.690 175.446 174.700 0.092 0.000 1.053 182 T CA 0.280 62.415 62.100 0.058 0.000 0.964 182 T CB 0.109 69.030 68.868 0.088 0.000 1.005 182 T HN -0.083 nan 8.240 nan 0.000 0.532 183 S N 1.663 117.423 115.700 0.100 0.000 3.628 183 S HA -0.159 4.312 4.470 0.000 0.000 0.373 183 S C -0.147 174.585 174.600 0.221 0.000 0.968 183 S CA 0.376 58.686 58.200 0.184 0.000 1.215 183 S CB -2.125 61.198 63.200 0.205 0.000 0.912 183 S HN 0.839 nan 8.310 nan 0.000 0.495 184 D N 1.688 122.195 120.400 0.178 0.000 2.520 184 D HA 0.083 4.724 4.640 0.000 0.000 0.243 184 D C 0.364 176.761 176.300 0.162 0.000 1.160 184 D CA 0.881 54.989 54.000 0.180 0.000 0.877 184 D CB 0.373 41.305 40.800 0.221 0.000 1.150 184 D HN 0.467 nan 8.370 nan 0.000 0.494 185 K N 2.332 122.762 120.400 0.049 0.000 2.800 185 K HA 0.175 4.496 4.320 0.000 0.000 0.185 185 K C -0.055 176.531 176.600 -0.025 0.000 1.082 185 K CA -0.240 56.020 56.287 -0.045 0.000 0.978 185 K CB 0.108 32.438 32.500 -0.285 0.000 1.364 185 K HN 0.446 nan 8.250 nan 0.000 0.592 186 T N -2.834 111.727 114.554 0.011 0.000 3.332 186 T HA 0.238 4.589 4.350 0.000 0.000 0.304 186 T C 0.757 175.453 174.700 -0.006 0.000 0.971 186 T CA -0.500 61.600 62.100 0.001 0.000 0.954 186 T CB 0.720 69.595 68.868 0.012 0.000 1.175 186 T HN 0.235 nan 8.240 nan 0.000 0.519 187 G N 1.199 109.987 108.800 -0.019 0.000 2.667 187 G HA2 0.610 4.570 3.960 0.000 0.000 0.250 187 G HA3 0.610 4.570 3.960 0.000 0.000 0.250 187 G C -0.606 174.258 174.900 -0.060 0.000 1.212 187 G CA -0.838 44.230 45.100 -0.053 0.000 0.874 187 G HN 0.508 nan 8.290 nan 0.000 0.561 188 R N -0.899 119.546 120.500 -0.092 0.000 2.584 188 R HA 0.302 4.642 4.340 0.000 0.000 0.276 188 R C -1.572 174.613 176.300 -0.191 0.000 1.046 188 R CA -0.885 55.148 56.100 -0.112 0.000 0.906 188 R CB 2.095 32.351 30.300 -0.075 0.000 1.215 188 R HN 0.387 nan 8.270 nan 0.000 0.449 189 L N 4.518 125.618 121.223 -0.205 0.000 2.276 189 L HA 0.576 4.916 4.340 0.000 0.000 0.286 189 L C -1.148 175.509 176.870 -0.354 0.000 1.061 189 L CA 0.056 54.730 54.840 -0.277 0.000 0.807 189 L CB 0.867 42.782 42.059 -0.241 0.000 1.177 189 L HN 0.539 nan 8.230 nan 0.000 0.429 190 I N 4.356 124.586 120.570 -0.566 0.000 2.769 190 I HA 0.500 4.670 4.170 0.000 0.000 0.298 190 I C -0.942 174.819 176.117 -0.593 0.000 1.128 190 I CA -0.819 60.095 61.300 -0.643 0.000 1.031 190 I CB 2.199 39.576 38.000 -1.038 0.000 1.235 190 I HN 0.576 nan 8.210 nan 0.000 0.423 191 K N 3.731 123.981 120.400 -0.251 0.000 2.316 191 K HA 0.576 4.897 4.320 0.000 0.000 0.251 191 K C -1.791 174.877 176.600 0.113 0.000 0.934 191 K CA -0.766 55.423 56.287 -0.164 0.000 0.802 191 K CB 2.203 34.508 32.500 -0.326 0.000 1.171 191 K HN 0.514 nan 8.250 nan 0.000 0.426 192 Y N 1.464 121.787 120.300 0.037 0.000 2.364 192 Y HA 0.344 4.894 4.550 0.000 0.000 0.340 192 Y C -1.359 174.493 175.900 -0.080 0.000 0.975 192 Y CA -0.830 57.302 58.100 0.052 0.000 1.089 192 Y CB 1.953 40.478 38.460 0.108 0.000 1.192 192 Y HN 0.842 nan 8.280 nan 0.000 0.454 193 D N 8.180 128.138 120.400 -0.736 0.000 2.464 193 D HA 0.343 4.983 4.640 0.000 0.000 0.243 193 D C -2.158 173.794 176.300 -0.580 0.000 1.104 193 D CA -2.513 51.192 54.000 -0.492 0.000 0.883 193 D CB 1.893 42.519 40.800 -0.291 0.000 1.050 193 D HN 0.320 nan 8.370 nan 0.000 0.524 194 P HA -0.215 nan 4.420 nan 0.000 0.216 194 P C 1.402 178.664 177.300 -0.064 0.000 1.157 194 P CA 1.585 64.658 63.100 -0.044 0.000 0.880 194 P CB 0.244 32.014 31.700 0.117 0.000 0.791 195 S N -1.544 114.113 115.700 -0.072 0.000 2.382 195 S HA -0.155 4.315 4.470 0.000 0.000 0.228 195 S C 1.855 176.420 174.600 -0.059 0.000 1.027 195 S CA 2.037 60.212 58.200 -0.042 0.000 0.991 195 S CB -1.953 61.229 63.200 -0.030 0.000 0.823 195 S HN 0.311 nan 8.310 nan 0.000 0.469 196 T N -2.065 112.423 114.554 -0.111 0.000 3.022 196 T HA 0.341 4.691 4.350 0.000 0.000 0.250 196 T C 0.604 175.232 174.700 -0.119 0.000 1.060 196 T CA 0.020 62.063 62.100 -0.095 0.000 1.013 196 T CB -0.347 68.468 68.868 -0.089 0.000 0.982 196 T HN 0.330 nan 8.240 nan 0.000 0.508 197 K N 0.510 120.772 120.400 -0.230 0.000 3.281 197 K HA -0.143 4.177 4.320 0.000 0.000 0.295 197 K C -0.363 176.144 176.600 -0.154 0.000 1.233 197 K CA 0.669 56.839 56.287 -0.195 0.000 0.866 197 K CB -1.513 31.009 32.500 0.037 0.000 1.265 197 K HN 0.665 nan 8.250 nan 0.000 0.482 198 E N 0.018 120.054 120.200 -0.273 0.000 2.244 198 E HA 0.294 4.645 4.350 0.000 0.000 0.266 198 E C -0.796 175.795 176.600 -0.015 0.000 0.914 198 E CA -0.531 55.824 56.400 -0.075 0.000 0.794 198 E CB 1.511 31.176 29.700 -0.058 0.000 1.210 198 E HN -0.007 nan 8.360 nan 0.000 0.414 199 T N 2.104 116.741 114.554 0.139 0.000 2.767 199 T HA 0.367 4.717 4.350 0.000 0.000 0.288 199 T C -0.745 174.024 174.700 0.115 0.000 0.963 199 T CA -0.442 61.788 62.100 0.217 0.000 1.019 199 T CB 1.062 70.117 68.868 0.311 0.000 0.923 199 T HN 0.321 nan 8.240 nan 0.000 0.468 200 T N 3.677 118.278 114.554 0.079 0.000 2.824 200 T HA 0.495 4.845 4.350 0.000 0.000 0.282 200 T C -0.583 174.118 174.700 0.002 0.000 0.993 200 T CA -0.748 61.372 62.100 0.034 0.000 0.967 200 T CB 1.411 70.287 68.868 0.014 0.000 0.960 200 T HN 0.411 nan 8.240 nan 0.000 0.441 201 L N 4.207 125.431 121.223 0.002 0.000 2.276 201 L HA 0.468 4.809 4.340 0.000 0.000 0.286 201 L C 0.319 177.149 176.870 -0.066 0.000 1.061 201 L CA -0.086 54.730 54.840 -0.040 0.000 0.807 201 L CB 0.130 42.186 42.059 -0.004 0.000 1.177 201 L HN 0.738 nan 8.230 nan 0.000 0.429 202 L N 4.412 125.537 121.223 -0.163 0.000 2.286 202 L HA 0.281 4.621 4.340 0.000 0.000 0.203 202 L C 0.116 176.864 176.870 -0.202 0.000 1.068 202 L CA 0.302 54.976 54.840 -0.276 0.000 0.811 202 L CB 0.010 41.682 42.059 -0.645 0.000 0.989 202 L HN 0.475 nan 8.230 nan 0.000 0.467 203 L N 0.050 121.169 121.223 -0.174 0.000 2.445 203 L HA 0.358 4.699 4.340 0.000 0.000 0.262 203 L C -1.176 175.658 176.870 -0.060 0.000 0.974 203 L CA -0.796 54.003 54.840 -0.068 0.000 0.822 203 L CB 2.310 44.325 42.059 -0.074 0.000 1.339 203 L HN -0.033 nan 8.230 nan 0.000 0.409 204 K N -0.254 120.131 120.400 -0.024 0.000 2.261 204 K HA 0.587 4.908 4.320 0.000 0.000 0.242 204 K C -0.308 176.279 176.600 -0.022 0.000 1.083 204 K CA -0.931 55.341 56.287 -0.025 0.000 0.880 204 K CB 0.485 32.978 32.500 -0.011 0.000 1.353 204 K HN 0.441 nan 8.250 nan 0.000 0.486 205 E N -0.322 119.865 120.200 -0.023 0.000 2.586 205 E HA -0.180 4.170 4.350 0.000 0.000 0.259 205 E C -1.069 175.509 176.600 -0.035 0.000 1.107 205 E CA 0.264 56.646 56.400 -0.029 0.000 0.754 205 E CB -1.055 28.628 29.700 -0.027 0.000 1.335 205 E HN 0.426 nan 8.360 nan 0.000 0.411 206 L N 0.282 121.489 121.223 -0.027 0.000 2.375 206 L HA 0.227 4.567 4.340 0.000 0.000 0.271 206 L C 0.994 177.885 176.870 0.036 0.000 1.107 206 L CA -0.634 54.200 54.840 -0.011 0.000 0.806 206 L CB 0.551 42.590 42.059 -0.035 0.000 1.146 206 L HN 0.132 nan 8.230 nan 0.000 0.447 207 H N 2.976 122.013 119.070 -0.054 0.000 2.970 207 H HA 0.191 4.747 4.556 0.000 0.000 0.226 207 H C -0.505 174.784 175.328 -0.065 0.000 1.909 207 H CA -0.523 55.496 56.048 -0.048 0.000 1.388 207 H CB -0.668 29.069 29.762 -0.043 0.000 1.773 207 H HN 0.342 nan 8.280 nan 0.000 0.559 208 V N 3.040 122.984 119.914 0.050 0.000 5.979 208 V HA -0.175 3.946 4.120 0.000 0.000 0.296 208 V C -2.326 173.655 176.094 -0.188 0.000 0.582 208 V CA 0.069 62.294 62.300 -0.125 0.000 0.932 208 V CB -1.209 30.527 31.823 -0.145 0.000 1.005 208 V HN 0.648 nan 8.190 nan 0.000 0.511 209 P HA 0.182 nan 4.420 nan 0.000 0.267 209 P C 1.386 178.514 177.300 -0.286 0.000 1.328 209 P CA 0.981 63.966 63.100 -0.191 0.000 0.990 209 P CB 1.034 32.644 31.700 -0.150 0.000 1.168 210 G N 3.347 112.007 108.800 -0.234 0.000 2.469 210 G HA2 -0.002 3.959 3.960 0.000 0.000 0.219 210 G HA3 -0.002 3.959 3.960 0.000 0.000 0.219 210 G C 0.686 175.568 174.900 -0.030 0.000 1.150 210 G CA 0.767 45.718 45.100 -0.248 0.000 0.763 210 G HN 0.721 nan 8.290 nan 0.000 0.561 211 G N -2.351 106.467 108.800 0.029 0.000 2.646 211 G HA2 0.718 4.678 3.960 0.000 0.000 0.291 211 G HA3 0.718 4.678 3.960 0.000 0.000 0.291 211 G C -1.694 173.248 174.900 0.070 0.000 1.445 211 G CA 0.188 45.358 45.100 0.116 0.000 0.814 211 G HN 1.049 nan 8.290 nan 0.000 0.495 212 A N 0.064 122.940 122.820 0.093 0.000 2.547 212 A HA 0.894 5.214 4.320 0.000 0.000 0.297 212 A C -1.158 176.480 177.584 0.090 0.000 1.056 212 A CA -0.467 51.606 52.037 0.060 0.000 0.688 212 A CB 2.386 21.413 19.000 0.044 0.000 1.282 212 A HN 1.107 nan 8.150 nan 0.000 0.400 213 E N 0.617 120.850 120.200 0.054 0.000 2.372 213 E HA 0.585 4.935 4.350 0.000 0.000 0.279 213 E C -2.014 174.591 176.600 0.008 0.000 0.946 213 E CA -0.394 56.064 56.400 0.096 0.000 0.769 213 E CB 2.157 31.989 29.700 0.221 0.000 1.230 213 E HN 0.850 nan 8.360 nan 0.000 0.442 214 V N 2.774 122.686 119.914 -0.002 0.000 2.713 214 V HA 0.645 4.765 4.120 0.000 0.000 0.307 214 V C -0.411 175.603 176.094 -0.133 0.000 1.052 214 V CA -0.061 62.137 62.300 -0.171 0.000 0.967 214 V CB 1.881 33.599 31.823 -0.175 0.000 1.019 214 V HN 0.864 nan 8.190 nan 0.000 0.459 215 S N 4.201 119.632 115.700 -0.448 0.000 2.584 215 S HA 0.483 4.953 4.470 0.000 0.000 0.273 215 S C 1.308 175.748 174.600 -0.267 0.000 1.311 215 S CA 0.011 57.933 58.200 -0.463 0.000 1.034 215 S CB 1.484 63.936 63.200 -1.247 0.000 0.939 215 S HN 1.367 nan 8.310 nan 0.000 0.513 216 A N 1.597 124.295 122.820 -0.203 0.000 2.009 216 A HA -0.223 4.097 4.320 0.000 0.000 0.222 216 A C 1.582 179.092 177.584 -0.123 0.000 1.175 216 A CA 2.135 54.079 52.037 -0.155 0.000 0.651 216 A CB -0.961 17.935 19.000 -0.173 0.000 0.815 216 A HN 0.990 nan 8.150 nan 0.000 0.459 217 D N -3.411 116.901 120.400 -0.146 0.000 2.395 217 D HA 0.227 4.867 4.640 0.000 0.000 0.213 217 D C 0.462 176.716 176.300 -0.075 0.000 1.110 217 D CA 0.733 54.682 54.000 -0.084 0.000 0.835 217 D CB -0.320 40.454 40.800 -0.044 0.000 0.965 217 D HN 0.158 nan 8.370 nan 0.000 0.505 218 S N -1.308 114.312 115.700 -0.133 0.000 3.361 218 S HA -0.238 4.232 4.470 0.000 0.000 0.288 218 S C 1.284 175.853 174.600 -0.051 0.000 1.269 218 S CA 0.905 59.053 58.200 -0.086 0.000 0.976 218 S CB -2.151 61.045 63.200 -0.006 0.000 1.162 218 S HN 0.631 nan 8.310 nan 0.000 0.643 219 S N 0.204 115.856 115.700 -0.080 0.000 2.458 219 S HA 0.450 4.920 4.470 0.000 0.000 0.223 219 S C 0.372 175.086 174.600 0.191 0.000 1.019 219 S CA 0.502 58.770 58.200 0.112 0.000 0.937 219 S CB -0.193 63.156 63.200 0.250 0.000 0.788 219 S HN 1.065 nan 8.310 nan 0.000 0.511 220 F N -0.395 119.524 119.950 -0.052 0.000 2.711 220 F HA 0.822 5.349 4.527 0.000 0.000 0.313 220 F C -1.813 173.842 175.800 -0.240 0.000 1.141 220 F CA -1.778 56.097 58.000 -0.208 0.000 0.941 220 F CB 1.367 40.025 39.000 -0.569 0.000 1.349 220 F HN -0.119 nan 8.300 nan 0.000 0.464 221 V N 2.138 122.132 119.914 0.135 0.000 2.638 221 V HA 0.528 4.648 4.120 0.000 0.000 0.306 221 V C -0.430 175.686 176.094 0.036 0.000 1.052 221 V CA -0.826 61.454 62.300 -0.033 0.000 0.885 221 V CB 1.366 33.014 31.823 -0.291 0.000 0.999 221 V HN 0.867 nan 8.190 nan 0.000 0.424 222 L N 4.130 125.350 121.223 -0.005 0.000 2.357 222 L HA 0.785 5.125 4.340 0.000 0.000 0.273 222 L C -0.237 176.596 176.870 -0.063 0.000 1.080 222 L CA -0.655 54.134 54.840 -0.085 0.000 0.803 222 L CB 1.755 43.714 42.059 -0.167 0.000 1.174 222 L HN 0.555 nan 8.230 nan 0.000 0.443 223 V N 2.017 121.890 119.914 -0.069 0.000 2.733 223 V HA 0.776 4.896 4.120 0.000 0.000 0.306 223 V C -0.480 175.579 176.094 -0.058 0.000 1.084 223 V CA -0.383 61.886 62.300 -0.051 0.000 0.905 223 V CB 1.906 33.689 31.823 -0.065 0.000 1.010 223 V HN 0.856 nan 8.190 nan 0.000 0.424 224 A N 4.746 127.543 122.820 -0.039 0.000 2.327 224 A HA 0.769 5.089 4.320 0.000 0.000 0.283 224 A C -0.117 177.428 177.584 -0.065 0.000 1.127 224 A CA -0.425 51.579 52.037 -0.054 0.000 0.810 224 A CB 0.561 19.551 19.000 -0.017 0.000 1.066 224 A HN 0.902 nan 8.150 nan 0.000 0.492 225 E N 1.706 121.858 120.200 -0.079 0.000 2.149 225 E HA 0.225 4.575 4.350 0.000 0.000 0.255 225 E C -0.240 176.287 176.600 -0.122 0.000 0.888 225 E CA -0.321 56.035 56.400 -0.074 0.000 0.742 225 E CB 0.935 30.609 29.700 -0.043 0.000 1.164 225 E HN 0.703 nan 8.360 nan 0.000 0.422 226 F N 3.671 123.452 119.950 -0.281 0.000 2.126 226 F HA -0.171 4.356 4.527 0.000 0.000 0.299 226 F C 1.339 176.819 175.800 -0.534 0.000 1.096 226 F CA 1.474 59.272 58.000 -0.338 0.000 1.255 226 F CB 0.261 39.079 39.000 -0.303 0.000 0.997 226 F HN 0.415 nan 8.300 nan 0.000 0.479 227 L N -0.971 120.040 121.223 -0.353 0.000 2.554 227 L HA -0.017 4.323 4.340 0.000 0.000 0.226 227 L C 1.669 178.075 176.870 -0.773 0.000 1.137 227 L CA 0.496 54.925 54.840 -0.685 0.000 0.863 227 L CB -0.268 41.260 42.059 -0.886 0.000 0.985 227 L HN 0.067 nan 8.230 nan 0.000 0.451 228 S N -2.216 113.185 115.700 -0.498 0.000 2.539 228 S HA 0.087 4.557 4.470 0.000 0.000 0.221 228 S C -0.080 174.480 174.600 -0.067 0.000 0.987 228 S CA -0.397 57.725 58.200 -0.131 0.000 0.929 228 S CB -0.027 63.205 63.200 0.053 0.000 0.832 228 S HN 0.505 nan 8.310 nan 0.000 0.492 229 H N 2.122 121.083 119.070 -0.181 0.000 2.677 229 H HA -0.159 4.397 4.556 0.000 0.000 0.321 229 H C 0.066 175.306 175.328 -0.148 0.000 1.171 229 H CA 1.129 57.063 56.048 -0.190 0.000 1.139 229 H CB -1.873 27.780 29.762 -0.180 0.000 1.515 229 H HN 0.567 nan 8.280 nan 0.000 0.423 230 Q N -0.747 118.999 119.800 -0.090 0.000 2.353 230 Q HA 0.504 4.844 4.340 0.000 0.000 0.275 230 Q C -1.173 174.742 176.000 -0.142 0.000 1.029 230 Q CA -1.333 54.406 55.803 -0.107 0.000 0.848 230 Q CB 2.202 30.895 28.738 -0.075 0.000 1.390 230 Q HN 0.104 nan 8.270 nan 0.000 0.401 231 I N 2.331 122.778 120.570 -0.206 0.000 2.416 231 I HA 0.273 4.443 4.170 0.000 0.000 0.288 231 I C 0.056 176.065 176.117 -0.181 0.000 1.051 231 I CA -0.751 60.415 61.300 -0.223 0.000 1.375 231 I CB 0.849 38.608 38.000 -0.401 0.000 1.407 231 I HN 0.475 nan 8.210 nan 0.000 0.516 232 V N 6.815 126.646 119.914 -0.139 0.000 2.532 232 V HA 0.373 4.493 4.120 0.000 0.000 0.295 232 V C 0.312 176.299 176.094 -0.177 0.000 1.041 232 V CA -1.009 61.213 62.300 -0.130 0.000 0.926 232 V CB 2.061 33.843 31.823 -0.069 0.000 0.992 232 V HN 0.641 nan 8.190 nan 0.000 0.457 233 K N 3.216 123.463 120.400 -0.254 0.000 2.240 233 K HA 0.374 4.694 4.320 0.000 0.000 0.271 233 K C -1.615 174.785 176.600 -0.333 0.000 1.018 233 K CA -0.537 55.495 56.287 -0.425 0.000 0.874 233 K CB 0.820 32.868 32.500 -0.753 0.000 1.098 233 K HN 0.702 nan 8.250 nan 0.000 0.458 234 Y N 4.296 124.397 120.300 -0.332 0.000 2.328 234 Y HA 0.271 4.821 4.550 0.000 0.000 0.337 234 Y C -1.183 174.596 175.900 -0.201 0.000 1.008 234 Y CA -0.661 57.325 58.100 -0.190 0.000 1.129 234 Y CB 0.694 39.105 38.460 -0.081 0.000 1.185 234 Y HN 0.575 nan 8.280 nan 0.000 0.476 235 W N 7.710 128.819 121.300 -0.317 0.000 2.311 235 W HA 0.275 4.935 4.660 0.000 0.000 0.310 235 W C 0.305 176.764 176.519 -0.100 0.000 1.274 235 W CA -0.469 56.796 57.345 -0.133 0.000 1.215 235 W CB 0.890 30.251 29.460 -0.165 0.000 1.227 235 W HN 0.589 nan 8.180 nan 0.000 0.523 236 L N 1.922 123.342 121.223 0.328 0.000 2.253 236 L HA 0.123 4.464 4.340 0.000 0.000 0.205 236 L C 0.853 177.854 176.870 0.219 0.000 1.078 236 L CA 0.936 55.939 54.840 0.272 0.000 0.805 236 L CB -0.254 41.934 42.059 0.215 0.000 0.963 236 L HN 0.394 nan 8.230 nan 0.000 0.459 237 E N -0.567 119.782 120.200 0.248 0.000 2.450 237 E HA 0.580 4.930 4.350 0.000 0.000 0.272 237 E C -0.383 176.286 176.600 0.115 0.000 0.967 237 E CA -0.292 56.202 56.400 0.156 0.000 0.818 237 E CB 1.860 31.637 29.700 0.128 0.000 1.401 237 E HN 0.027 nan 8.360 nan 0.000 0.450 238 G N 1.159 109.970 108.800 0.018 0.000 2.796 238 G HA2 -0.170 3.790 3.960 0.000 0.000 0.571 238 G HA3 -0.170 3.790 3.960 0.000 0.000 0.571 238 G C -2.022 172.782 174.900 -0.161 0.000 1.370 238 G CA -0.242 44.803 45.100 -0.092 0.000 0.856 238 G HN 0.462 nan 8.290 nan 0.000 0.538 239 P HA 0.066 nan 4.420 nan 0.000 0.229 239 P C 1.041 178.179 177.300 -0.269 0.000 1.160 239 P CA 0.998 63.982 63.100 -0.193 0.000 0.777 239 P CB 0.142 31.741 31.700 -0.167 0.000 0.814 240 K N 0.424 120.531 120.400 -0.488 0.000 2.504 240 K HA 0.062 4.382 4.320 0.000 0.000 0.199 240 K C 0.848 177.248 176.600 -0.334 0.000 1.028 240 K CA -0.217 55.729 56.287 -0.569 0.000 1.164 240 K CB -0.003 31.846 32.500 -1.084 0.000 0.877 240 K HN 0.139 nan 8.250 nan 0.000 0.508 241 K N 0.589 120.885 120.400 -0.173 0.000 2.511 241 K HA -0.100 4.220 4.320 0.000 0.000 0.280 241 K C 0.779 177.333 176.600 -0.076 0.000 1.008 241 K CA 1.107 57.377 56.287 -0.028 0.000 1.050 241 K CB 0.141 32.641 32.500 -0.000 0.000 0.889 241 K HN 0.394 nan 8.250 nan 0.000 0.484 242 G N 2.518 111.188 108.800 -0.216 0.000 2.184 242 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 242 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 242 G C 0.156 174.876 174.900 -0.299 0.000 0.975 242 G CA 0.821 45.731 45.100 -0.316 0.000 0.642 242 G HN 0.868 nan 8.290 nan 0.000 0.536 243 T N -1.977 112.450 114.554 -0.211 0.000 2.944 243 T HA 0.878 5.229 4.350 0.000 0.000 0.284 243 T C -0.006 174.665 174.700 -0.047 0.000 1.010 243 T CA 0.365 62.423 62.100 -0.070 0.000 1.025 243 T CB 2.403 71.275 68.868 0.006 0.000 1.079 243 T HN 1.736 nan 8.240 nan 0.000 0.516 244 A N 1.470 124.311 122.820 0.035 0.000 2.374 244 A HA 0.772 5.093 4.320 0.000 0.000 0.317 244 A C -0.507 177.105 177.584 0.047 0.000 1.094 244 A CA -0.988 51.076 52.037 0.046 0.000 0.765 244 A CB 1.101 20.164 19.000 0.105 0.000 1.268 244 A HN 0.937 nan 8.150 nan 0.000 0.438 245 E N 0.629 120.834 120.200 0.009 0.000 2.369 245 E HA 0.549 4.899 4.350 0.000 0.000 0.270 245 E C -1.312 175.260 176.600 -0.046 0.000 0.909 245 E CA -1.086 55.320 56.400 0.010 0.000 0.775 245 E CB 2.006 31.743 29.700 0.062 0.000 1.270 245 E HN 0.285 nan 8.360 nan 0.000 0.445 246 V N 2.313 122.204 119.914 -0.038 0.000 2.530 246 V HA 0.009 4.129 4.120 0.000 0.000 0.282 246 V C 0.580 176.621 176.094 -0.088 0.000 1.048 246 V CA 0.188 62.447 62.300 -0.068 0.000 0.997 246 V CB 1.041 32.834 31.823 -0.049 0.000 0.987 246 V HN 0.674 nan 8.190 nan 0.000 0.477 247 L N 6.237 127.376 121.223 -0.139 0.000 2.262 247 L HA 0.472 4.812 4.340 0.000 0.000 0.197 247 L C 0.445 177.234 176.870 -0.135 0.000 1.073 247 L CA 1.359 56.110 54.840 -0.148 0.000 0.800 247 L CB 0.706 42.630 42.059 -0.226 0.000 0.987 247 L HN 0.457 nan 8.230 nan 0.000 0.470 248 V N 0.060 119.854 119.914 -0.199 0.000 3.012 248 V HA 0.379 4.499 4.120 0.000 0.000 0.307 248 V C -1.139 174.842 176.094 -0.189 0.000 1.166 248 V CA -0.917 61.270 62.300 -0.188 0.000 0.974 248 V CB 2.237 33.911 31.823 -0.248 0.000 1.040 248 V HN 0.144 nan 8.190 nan 0.000 0.428 249 K N 5.038 125.361 120.400 -0.129 0.000 2.201 249 K HA 0.614 4.934 4.320 0.000 0.000 0.278 249 K C -1.198 175.335 176.600 -0.113 0.000 1.027 249 K CA -0.541 55.683 56.287 -0.106 0.000 0.909 249 K CB 1.261 33.723 32.500 -0.064 0.000 1.062 249 K HN 0.364 nan 8.250 nan 0.000 0.465 250 I N 4.774 125.280 120.570 -0.107 0.000 2.569 250 I HA 0.335 4.505 4.170 0.000 0.000 0.296 250 I C -2.424 173.679 176.117 -0.024 0.000 1.028 250 I CA -3.643 57.606 61.300 -0.084 0.000 1.082 250 I CB 1.217 39.148 38.000 -0.114 0.000 1.264 250 I HN 0.353 nan 8.210 nan 0.000 0.429 251 P HA 0.159 nan 4.420 nan 0.000 0.271 251 P C -0.561 176.743 177.300 0.006 0.000 1.226 251 P CA -0.113 63.008 63.100 0.034 0.000 0.765 251 P CB 0.104 31.778 31.700 -0.043 0.000 0.835 252 N N 1.233 119.911 118.700 -0.035 0.000 2.652 252 N HA -0.151 4.590 4.740 0.000 0.000 0.281 252 N C -2.256 173.048 175.510 -0.343 0.000 1.084 252 N CA 0.239 52.848 53.050 -0.735 0.000 0.775 252 N CB -1.021 37.030 38.487 -0.726 0.000 0.923 252 N HN 0.376 nan 8.380 nan 0.000 0.558 253 P HA 0.277 nan 4.420 nan 0.000 0.286 253 P C 0.510 177.875 177.300 0.109 0.000 1.261 253 P CA -0.143 62.940 63.100 -0.029 0.000 0.821 253 P CB 1.663 33.325 31.700 -0.064 0.000 1.013 254 G N 2.279 111.141 108.800 0.104 0.000 3.306 254 G HA2 0.144 4.105 3.960 0.000 0.000 0.202 254 G HA3 0.144 4.105 3.960 0.000 0.000 0.202 254 G C -0.103 174.864 174.900 0.111 0.000 1.673 254 G CA 0.018 45.193 45.100 0.125 0.000 0.776 254 G HN 0.496 nan 8.290 nan 0.000 0.740 255 N N 0.183 118.955 118.700 0.119 0.000 2.524 255 N HA 0.441 5.181 4.740 0.000 0.000 0.283 255 N C -0.838 174.773 175.510 0.168 0.000 1.142 255 N CA -0.266 52.880 53.050 0.161 0.000 0.984 255 N CB 0.985 39.565 38.487 0.155 0.000 1.155 255 N HN 0.191 nan 8.380 nan 0.000 0.467 256 I N 2.296 122.983 120.570 0.195 0.000 2.404 256 I HA 0.347 4.517 4.170 0.000 0.000 0.293 256 I C 0.092 176.372 176.117 0.272 0.000 0.992 256 I CA -0.667 60.792 61.300 0.264 0.000 1.149 256 I CB 1.451 39.610 38.000 0.265 0.000 1.315 256 I HN 0.087 nan 8.210 nan 0.000 0.446 257 K N 5.820 126.412 120.400 0.320 0.000 2.427 257 K HA 0.485 4.805 4.320 0.000 0.000 0.252 257 K C -0.866 175.912 176.600 0.296 0.000 0.931 257 K CA -0.895 55.567 56.287 0.292 0.000 0.793 257 K CB 3.074 35.725 32.500 0.252 0.000 1.211 257 K HN 0.563 nan 8.250 nan 0.000 0.426 258 R N 2.024 122.648 120.500 0.207 0.000 2.490 258 R HA 0.123 4.463 4.340 0.000 0.000 0.278 258 R C 0.063 176.339 176.300 -0.041 0.000 1.069 258 R CA -0.143 55.919 56.100 -0.064 0.000 1.080 258 R CB 0.589 30.807 30.300 -0.137 0.000 1.030 258 R HN 0.779 nan 8.270 nan 0.000 0.491 259 N N 1.990 120.610 118.700 -0.133 0.000 2.815 259 N HA 0.223 4.963 4.740 0.000 0.000 0.315 259 N C 0.212 175.647 175.510 -0.125 0.000 1.320 259 N CA -0.203 52.823 53.050 -0.040 0.000 0.846 259 N CB 0.559 39.104 38.487 0.097 0.000 1.344 259 N HN 0.476 nan 8.380 nan 0.000 0.593 260 A N -0.637 122.128 122.820 -0.091 0.000 1.972 260 A HA -0.125 4.195 4.320 0.000 0.000 0.219 260 A C 0.955 178.451 177.584 -0.148 0.000 1.169 260 A CA 1.605 53.574 52.037 -0.114 0.000 0.635 260 A CB -0.791 18.146 19.000 -0.104 0.000 0.810 260 A HN 0.699 nan 8.150 nan 0.000 0.446 261 D N -1.294 119.012 120.400 -0.156 0.000 2.363 261 D HA 0.223 4.863 4.640 0.000 0.000 0.220 261 D C 1.496 177.497 176.300 -0.498 0.000 0.994 261 D CA 1.198 55.040 54.000 -0.263 0.000 0.890 261 D CB -0.077 40.625 40.800 -0.164 0.000 0.906 261 D HN 0.612 nan 8.370 nan 0.000 0.530 262 G N -0.029 108.494 108.800 -0.462 0.000 2.199 262 G HA2 -0.283 3.678 3.960 0.000 0.000 0.254 262 G HA3 -0.283 3.678 3.960 0.000 0.000 0.254 262 G C 0.264 174.659 174.900 -0.843 0.000 0.982 262 G CA 0.168 44.925 45.100 -0.571 0.000 0.632 262 G HN 0.480 nan 8.290 nan 0.000 0.529 263 H N -1.064 117.658 119.070 -0.581 0.000 2.581 263 H HA 0.636 5.192 4.556 0.000 0.000 0.369 263 H C -0.286 174.454 175.328 -0.980 0.000 1.351 263 H CA 0.200 55.840 56.048 -0.680 0.000 1.434 263 H CB 0.448 29.959 29.762 -0.419 0.000 1.558 263 H HN 0.138 nan 8.280 nan 0.000 0.608 264 F N -0.287 119.391 119.950 -0.453 0.000 2.547 264 F HA 0.236 4.763 4.527 0.000 0.000 0.316 264 F C -1.111 174.378 175.800 -0.520 0.000 1.121 264 F CA -0.765 56.905 58.000 -0.550 0.000 0.911 264 F CB 1.135 39.510 39.000 -1.041 0.000 1.179 264 F HN 0.376 nan 8.300 nan 0.000 0.443 265 W N 3.562 124.900 121.300 0.063 0.000 2.429 265 W HA 0.727 5.388 4.660 0.000 0.000 0.314 265 W C -0.812 175.855 176.519 0.248 0.000 1.062 265 W CA -0.950 56.486 57.345 0.151 0.000 1.211 265 W CB 1.745 31.282 29.460 0.128 0.000 1.305 265 W HN 0.323 nan 8.180 nan 0.000 0.476 266 V N 3.782 124.038 119.914 0.570 0.000 2.919 266 V HA 0.671 4.791 4.120 0.000 0.000 0.316 266 V C -0.241 176.038 176.094 0.308 0.000 1.077 266 V CA -0.833 61.710 62.300 0.405 0.000 0.977 266 V CB 2.088 34.139 31.823 0.380 0.000 1.039 266 V HN 0.486 nan 8.190 nan 0.000 0.441 267 S N 3.629 119.386 115.700 0.095 0.000 2.525 267 S HA 0.586 5.056 4.470 0.000 0.000 0.278 267 S C -0.282 174.326 174.600 0.013 0.000 1.234 267 S CA -0.232 57.890 58.200 -0.131 0.000 1.058 267 S CB 1.367 64.010 63.200 -0.929 0.000 0.983 267 S HN 1.149 nan 8.310 nan 0.000 0.495 268 S N 2.478 118.314 115.700 0.226 0.000 2.530 268 S HA 0.482 4.953 4.470 0.000 0.000 0.322 268 S C -0.517 174.251 174.600 0.280 0.000 1.085 268 S CA -0.683 57.629 58.200 0.187 0.000 1.096 268 S CB 0.666 63.955 63.200 0.149 0.000 0.988 268 S HN 0.700 nan 8.310 nan 0.000 0.466 269 S N 4.204 120.021 115.700 0.194 0.000 3.334 269 S HA 0.192 4.662 4.470 0.000 0.000 0.188 269 S C -0.023 174.603 174.600 0.043 0.000 1.404 269 S CA -0.485 57.833 58.200 0.197 0.000 1.040 269 S CB -0.020 63.359 63.200 0.299 0.000 1.352 269 S HN 0.857 nan 8.310 nan 0.000 0.501 270 E N 2.227 122.450 120.200 0.039 0.000 2.729 270 E HA -0.099 4.251 4.350 0.000 0.000 0.246 270 E C -0.184 176.398 176.600 -0.030 0.000 0.984 270 E CA 0.490 56.886 56.400 -0.008 0.000 0.951 270 E CB 0.318 30.017 29.700 -0.003 0.000 0.914 270 E HN 0.456 nan 8.360 nan 0.000 0.509 271 E N 4.988 125.172 120.200 -0.026 0.000 1.936 271 E HA 0.051 4.401 4.350 0.000 0.000 0.267 271 E C 0.778 177.376 176.600 -0.004 0.000 1.076 271 E CA -0.233 56.166 56.400 -0.002 0.000 0.870 271 E CB 0.492 30.231 29.700 0.066 0.000 1.093 271 E HN 0.629 nan 8.360 nan 0.000 0.411 272 L N 2.094 123.314 121.223 -0.005 0.000 2.191 272 L HA -0.151 4.190 4.340 0.000 0.000 0.212 272 L C 1.107 177.979 176.870 0.002 0.000 1.103 272 L CA 0.858 55.694 54.840 -0.007 0.000 0.769 272 L CB -0.075 41.982 42.059 -0.003 0.000 0.908 272 L HN 0.411 nan 8.230 nan 0.000 0.438 273 D N -0.338 120.075 120.400 0.021 0.000 2.369 273 D HA 0.119 4.759 4.640 0.000 0.000 0.211 273 D C 1.417 177.740 176.300 0.038 0.000 1.077 273 D CA 0.882 54.901 54.000 0.031 0.000 0.842 273 D CB 0.935 41.763 40.800 0.047 0.000 0.947 273 D HN 0.355 nan 8.370 nan 0.000 0.509 274 G N 2.273 111.095 108.800 0.037 0.000 2.137 274 G HA2 -0.236 3.724 3.960 0.000 0.000 0.237 274 G HA3 -0.236 3.724 3.960 0.000 0.000 0.237 274 G C 0.098 175.046 174.900 0.079 0.000 1.002 274 G CA 0.310 45.437 45.100 0.044 0.000 0.702 274 G HN 0.500 nan 8.290 nan 0.000 0.515 275 N N -1.806 116.952 118.700 0.097 0.000 3.185 275 N HA 0.312 5.053 4.740 0.000 0.000 0.238 275 N C 1.314 176.894 175.510 0.117 0.000 1.451 275 N CA -0.548 52.569 53.050 0.113 0.000 0.888 275 N CB 0.128 38.685 38.487 0.118 0.000 1.413 275 N HN 0.349 nan 8.380 nan 0.000 0.511 276 M N -0.910 118.710 119.600 0.034 0.000 2.476 276 M HA 0.099 4.579 4.480 0.000 0.000 0.262 276 M C 0.282 176.549 176.300 -0.055 0.000 1.079 276 M CA 0.984 56.299 55.300 0.025 0.000 1.104 276 M CB -0.546 31.906 32.600 -0.246 0.000 1.409 276 M HN 0.391 nan 8.290 nan 0.000 0.467 277 H N 0.443 119.604 119.070 0.152 0.000 2.551 277 H HA 0.409 4.965 4.556 0.000 0.000 0.271 277 H C 1.182 176.561 175.328 0.085 0.000 0.984 277 H CA 0.396 56.506 56.048 0.103 0.000 1.164 277 H CB -0.088 29.712 29.762 0.065 0.000 1.437 277 H HN 0.482 nan 8.280 nan 0.000 0.550 278 G N 0.817 109.715 108.800 0.162 0.000 2.531 278 G HA2 0.310 4.270 3.960 0.000 0.000 0.281 278 G HA3 0.310 4.270 3.960 0.000 0.000 0.281 278 G C 0.076 175.025 174.900 0.081 0.000 1.382 278 G CA -0.805 44.359 45.100 0.107 0.000 1.045 278 G HN 0.134 nan 8.290 nan 0.000 0.533 279 R N -1.569 118.962 120.500 0.051 0.000 2.643 279 R HA 0.425 4.765 4.340 0.000 0.000 0.270 279 R C -0.821 175.485 176.300 0.010 0.000 1.061 279 R CA -0.173 55.946 56.100 0.031 0.000 1.107 279 R CB 1.014 31.327 30.300 0.023 0.000 0.999 279 R HN 0.157 nan 8.270 nan 0.000 0.460 280 V N 1.358 121.269 119.914 -0.005 0.000 2.789 280 V HA 0.170 4.290 4.120 0.000 0.000 0.311 280 V C -0.884 175.206 176.094 -0.006 0.000 1.073 280 V CA -0.723 61.549 62.300 -0.048 0.000 0.921 280 V CB 2.266 34.001 31.823 -0.148 0.000 1.009 280 V HN 0.681 nan 8.190 nan 0.000 0.426 281 D N 4.299 124.701 120.400 0.004 0.000 2.432 281 D HA 0.390 5.030 4.640 0.000 0.000 0.265 281 D C -2.705 173.629 176.300 0.058 0.000 1.160 281 D CA -1.503 52.512 54.000 0.025 0.000 0.911 281 D CB 1.877 42.687 40.800 0.017 0.000 1.052 281 D HN 0.266 nan 8.370 nan 0.000 0.508 282 P HA 0.261 nan 4.420 nan 0.000 0.280 282 P C -0.650 176.681 177.300 0.052 0.000 1.244 282 P CA -0.356 62.812 63.100 0.114 0.000 0.784 282 P CB 1.372 33.057 31.700 -0.024 0.000 0.913 283 K N 1.346 121.875 120.400 0.214 0.000 2.498 283 K HA 0.578 4.898 4.320 0.000 0.000 0.254 283 K C -0.198 176.626 176.600 0.373 0.000 0.933 283 K CA -0.786 55.600 56.287 0.165 0.000 0.806 283 K CB 2.482 35.063 32.500 0.136 0.000 1.301 283 K HN 0.507 nan 8.250 nan 0.000 0.432 284 G N 2.729 111.714 108.800 0.308 0.000 2.338 284 G HA2 0.557 4.518 3.960 0.000 0.000 0.298 284 G HA3 0.557 4.518 3.960 0.000 0.000 0.298 284 G C -0.466 174.740 174.900 0.510 0.000 1.140 284 G CA -0.395 45.001 45.100 0.494 0.000 0.860 284 G HN 0.435 nan 8.290 nan 0.000 0.470 285 I N 1.306 122.177 120.570 0.501 0.000 2.498 285 I HA 0.361 4.531 4.170 0.000 0.000 0.290 285 I C -0.159 176.030 176.117 0.120 0.000 1.032 285 I CA -0.846 60.617 61.300 0.272 0.000 1.073 285 I CB 2.568 40.690 38.000 0.203 0.000 1.251 285 I HN 0.364 nan 8.210 nan 0.000 0.426 286 K N 7.453 127.641 120.400 -0.354 0.000 2.307 286 K HA 0.571 4.891 4.320 0.000 0.000 0.263 286 K C -1.285 175.164 176.600 -0.252 0.000 0.973 286 K CA -0.402 55.430 56.287 -0.758 0.000 0.846 286 K CB 1.024 32.518 32.500 -1.676 0.000 1.100 286 K HN 0.490 nan 8.250 nan 0.000 0.438 287 F N 0.852 120.681 119.950 -0.202 0.000 2.661 287 F HA 0.622 5.149 4.527 0.000 0.000 0.347 287 F C -0.591 175.243 175.800 0.055 0.000 1.086 287 F CA -1.117 56.835 58.000 -0.080 0.000 1.016 287 F CB 0.797 39.784 39.000 -0.021 0.000 1.368 287 F HN 0.490 nan 8.300 nan 0.000 0.505 288 D N -1.083 119.420 120.400 0.171 0.000 2.497 288 D HA 0.190 4.831 4.640 0.000 0.000 0.243 288 D C 0.259 176.684 176.300 0.208 0.000 1.039 288 D CA -0.506 53.615 54.000 0.203 0.000 1.052 288 D CB 1.070 41.999 40.800 0.215 0.000 1.344 288 D HN 0.814 nan 8.370 nan 0.000 0.553 289 E N -0.721 119.504 120.200 0.041 0.000 2.463 289 E HA -0.109 4.241 4.350 0.000 0.000 0.201 289 E C 0.189 176.585 176.600 -0.339 0.000 1.045 289 E CA 0.915 57.248 56.400 -0.112 0.000 0.872 289 E CB -0.624 29.056 29.700 -0.035 0.000 0.797 289 E HN 0.345 nan 8.360 nan 0.000 0.538 290 F N 0.600 120.628 119.950 0.130 0.000 2.684 290 F HA 0.432 4.959 4.527 0.000 0.000 0.298 290 F C 1.286 177.121 175.800 0.058 0.000 1.120 290 F CA -0.520 57.523 58.000 0.070 0.000 1.332 290 F CB 0.635 39.683 39.000 0.079 0.000 0.986 290 F HN 0.066 nan 8.300 nan 0.000 0.524 291 G N 1.444 110.364 108.800 0.201 0.000 2.323 291 G HA2 -0.343 3.617 3.960 0.000 0.000 0.292 291 G HA3 -0.343 3.617 3.960 0.000 0.000 0.292 291 G C -0.265 174.722 174.900 0.144 0.000 1.040 291 G CA -0.125 45.055 45.100 0.134 0.000 0.942 291 G HN 0.519 nan 8.290 nan 0.000 0.506 292 N N -0.312 118.511 118.700 0.204 0.000 2.392 292 N HA 0.512 5.252 4.740 0.000 0.000 0.283 292 N C 0.323 175.906 175.510 0.121 0.000 1.003 292 N CA -1.164 51.971 53.050 0.142 0.000 0.892 292 N CB 0.933 39.516 38.487 0.161 0.000 1.193 292 N HN 0.044 nan 8.380 nan 0.000 0.487 293 I N 3.351 123.962 120.570 0.069 0.000 2.598 293 I HA -0.032 4.138 4.170 0.000 0.000 0.284 293 I C 1.073 177.182 176.117 -0.014 0.000 1.140 293 I CA 0.447 61.773 61.300 0.044 0.000 1.420 293 I CB 0.196 38.208 38.000 0.021 0.000 1.387 293 I HN 0.646 nan 8.210 nan 0.000 0.553 294 L N 4.433 125.602 121.223 -0.090 0.000 2.515 294 L HA 0.274 4.614 4.340 0.000 0.000 0.223 294 L C 0.577 177.379 176.870 -0.114 0.000 1.079 294 L CA 0.455 55.207 54.840 -0.147 0.000 0.857 294 L CB 0.119 41.994 42.059 -0.307 0.000 1.050 294 L HN 0.558 nan 8.230 nan 0.000 0.476 295 E N -0.108 120.018 120.200 -0.124 0.000 2.363 295 E HA 0.463 4.813 4.350 0.000 0.000 0.281 295 E C -1.643 174.947 176.600 -0.016 0.000 0.953 295 E CA -0.255 56.108 56.400 -0.061 0.000 0.778 295 E CB 3.560 33.178 29.700 -0.137 0.000 1.220 295 E HN -0.326 nan 8.360 nan 0.000 0.431 296 V N 3.095 123.036 119.914 0.044 0.000 2.524 296 V HA 0.482 4.602 4.120 0.000 0.000 0.297 296 V C -0.326 175.785 176.094 0.028 0.000 1.035 296 V CA -0.562 61.778 62.300 0.066 0.000 0.867 296 V CB 1.466 33.318 31.823 0.049 0.000 1.004 296 V HN 0.541 nan 8.190 nan 0.000 0.426 297 I N 6.254 126.846 120.570 0.036 0.000 2.428 297 I HA 0.361 4.531 4.170 0.000 0.000 0.279 297 I C -2.528 173.542 176.117 -0.077 0.000 1.040 297 I CA -1.861 59.370 61.300 -0.116 0.000 1.171 297 I CB 2.125 39.972 38.000 -0.254 0.000 1.312 297 I HN 0.388 nan 8.210 nan 0.000 0.470 298 P HA 0.060 nan 4.420 nan 0.000 0.262 298 P C -0.236 177.004 177.300 -0.101 0.000 1.199 298 P CA 0.081 63.148 63.100 -0.055 0.000 0.763 298 P CB 0.327 32.012 31.700 -0.026 0.000 0.790 299 L N 6.392 127.526 121.223 -0.149 0.000 2.525 299 L HA 0.117 4.457 4.340 0.000 0.000 0.278 299 L C -1.388 175.454 176.870 -0.046 0.000 1.218 299 L CA -1.371 53.360 54.840 -0.181 0.000 0.878 299 L CB -0.204 41.669 42.059 -0.310 0.000 1.127 299 L HN 0.264 nan 8.230 nan 0.000 0.492 300 P HA 0.296 nan 4.420 nan 0.000 0.279 300 P C -2.649 174.707 177.300 0.093 0.000 1.276 300 P CA -2.070 61.053 63.100 0.039 0.000 0.801 300 P CB -0.158 31.561 31.700 0.031 0.000 1.127 301 P HA -0.020 nan 4.420 nan 0.000 0.261 301 P C -1.914 175.344 177.300 -0.071 0.000 1.165 301 P CA -0.093 62.990 63.100 -0.029 0.000 0.759 301 P CB -0.820 30.863 31.700 -0.027 0.000 0.772 302 P HA 0.231 nan 4.420 nan 0.000 0.250 302 P C -0.298 176.564 177.300 -0.730 0.000 1.808 302 P CA -0.013 62.783 63.100 -0.508 0.000 1.117 302 P CB -0.224 31.062 31.700 -0.690 0.000 1.602 303 F N -0.258 119.631 119.950 -0.101 0.000 2.717 303 F HA 0.373 4.900 4.527 0.000 0.000 0.297 303 F C 1.548 177.349 175.800 0.000 0.000 1.113 303 F CA -0.449 57.531 58.000 -0.033 0.000 1.319 303 F CB -0.506 38.396 39.000 -0.164 0.000 1.097 303 F HN -0.071 nan 8.300 nan 0.000 0.595 304 A N 0.714 123.597 122.820 0.104 0.000 2.565 304 A HA 0.353 4.673 4.320 0.000 0.000 0.237 304 A C 1.652 179.280 177.584 0.073 0.000 1.053 304 A CA 0.997 53.072 52.037 0.062 0.000 0.755 304 A CB -0.835 18.185 19.000 0.033 0.000 0.980 304 A HN 1.050 nan 8.150 nan 0.000 0.506 305 G N 1.409 110.248 108.800 0.065 0.000 2.205 305 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 305 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 305 G C 0.051 175.003 174.900 0.087 0.000 0.980 305 G CA 0.816 45.952 45.100 0.061 0.000 0.632 305 G HN 0.946 nan 8.290 nan 0.000 0.533 306 E N -0.611 119.683 120.200 0.155 0.000 2.336 306 E HA 0.587 4.937 4.350 0.000 0.000 0.267 306 E C -0.156 176.656 176.600 0.353 0.000 0.906 306 E CA -1.044 55.506 56.400 0.250 0.000 0.781 306 E CB 1.054 30.968 29.700 0.357 0.000 1.261 306 E HN 0.433 nan 8.360 nan 0.000 0.436 307 H N 0.684 120.016 119.070 0.437 0.000 2.913 307 H HA 0.212 4.768 4.556 0.000 0.000 0.365 307 H C -0.346 175.371 175.328 0.647 0.000 1.155 307 H CA 0.717 57.077 56.048 0.520 0.000 1.417 307 H CB 0.227 30.283 29.762 0.490 0.000 1.386 307 H HN 0.373 nan 8.280 nan 0.000 0.614 308 F N -1.454 118.741 119.950 0.409 0.000 2.754 308 F HA 0.496 5.023 4.527 0.000 0.000 0.320 308 F C 0.129 176.086 175.800 0.262 0.000 1.156 308 F CA -0.932 57.255 58.000 0.311 0.000 0.950 308 F CB 1.478 40.644 39.000 0.276 0.000 1.388 308 F HN 0.249 nan 8.300 nan 0.000 0.485 309 E N -0.130 120.057 120.200 -0.023 0.000 2.207 309 E HA 0.100 4.450 4.350 0.000 0.000 0.197 309 E C -0.616 175.864 176.600 -0.199 0.000 0.914 309 E CA 0.720 57.084 56.400 -0.059 0.000 0.914 309 E CB 0.461 30.193 29.700 0.053 0.000 0.893 309 E HN 0.706 nan 8.360 nan 0.000 0.479 310 Q N -0.067 119.670 119.800 -0.105 0.000 2.435 310 Q HA 0.564 4.904 4.340 0.000 0.000 0.282 310 Q C -1.545 174.569 176.000 0.189 0.000 1.020 310 Q CA -0.693 55.112 55.803 0.004 0.000 0.820 310 Q CB 2.041 30.838 28.738 0.099 0.000 1.436 310 Q HN 0.098 nan 8.270 nan 0.000 0.395 311 I N 1.480 122.165 120.570 0.193 0.000 2.534 311 I HA 0.494 4.664 4.170 0.000 0.000 0.288 311 I C -1.954 174.196 176.117 0.055 0.000 1.077 311 I CA -0.208 61.178 61.300 0.142 0.000 1.051 311 I CB 1.999 40.099 38.000 0.167 0.000 1.234 311 I HN 0.852 nan 8.210 nan 0.000 0.425 312 Q N 6.554 126.358 119.800 0.006 0.000 2.268 312 Q HA 0.383 4.723 4.340 0.000 0.000 0.266 312 Q C -1.718 174.296 176.000 0.023 0.000 1.006 312 Q CA -0.690 55.156 55.803 0.071 0.000 0.824 312 Q CB 1.907 30.777 28.738 0.220 0.000 1.306 312 Q HN 0.755 nan 8.270 nan 0.000 0.424 313 E N 2.570 122.753 120.200 -0.028 0.000 2.283 313 E HA 0.233 4.583 4.350 0.000 0.000 0.278 313 E C -1.540 175.104 176.600 0.072 0.000 1.027 313 E CA -0.321 56.067 56.400 -0.019 0.000 0.843 313 E CB 0.823 30.565 29.700 0.071 0.000 1.062 313 E HN 0.648 nan 8.360 nan 0.000 0.401 314 H N 3.049 122.073 119.070 -0.076 0.000 3.099 314 H HA 0.102 4.658 4.556 0.000 0.000 0.342 314 H C -1.206 174.032 175.328 -0.149 0.000 1.054 314 H CA -0.435 55.469 56.048 -0.240 0.000 1.328 314 H CB 0.711 30.053 29.762 -0.701 0.000 1.876 314 H HN 0.517 nan 8.280 nan 0.000 0.495 315 D N 4.289 124.367 120.400 -0.536 0.000 2.686 315 D HA -0.171 4.469 4.640 0.000 0.000 0.235 315 D C 1.094 177.321 176.300 -0.123 0.000 1.160 315 D CA 2.141 55.959 54.000 -0.304 0.000 0.645 315 D CB -1.197 39.467 40.800 -0.227 0.000 1.039 315 D HN 1.191 nan 8.370 nan 0.000 0.423 316 G N -1.023 107.723 108.800 -0.091 0.000 2.153 316 G HA2 -0.299 3.662 3.960 0.000 0.000 0.252 316 G HA3 -0.299 3.662 3.960 0.000 0.000 0.252 316 G C 0.246 175.108 174.900 -0.062 0.000 0.994 316 G CA 0.600 45.670 45.100 -0.049 0.000 0.698 316 G HN 0.510 nan 8.290 nan 0.000 0.521 317 L N -0.578 120.598 121.223 -0.079 0.000 2.381 317 L HA 0.665 5.005 4.340 0.000 0.000 0.268 317 L C 0.184 176.919 176.870 -0.226 0.000 0.997 317 L CA -1.083 53.647 54.840 -0.184 0.000 0.818 317 L CB 2.092 43.986 42.059 -0.275 0.000 1.310 317 L HN -0.022 nan 8.230 nan 0.000 0.416 318 L N 3.122 124.137 121.223 -0.346 0.000 2.277 318 L HA 0.421 4.761 4.340 0.000 0.000 0.284 318 L C -1.035 175.574 176.870 -0.435 0.000 1.028 318 L CA -0.364 54.249 54.840 -0.379 0.000 0.835 318 L CB 0.614 42.391 42.059 -0.470 0.000 1.215 318 L HN 0.414 nan 8.230 nan 0.000 0.425 319 Y N 3.882 123.964 120.300 -0.363 0.000 2.313 319 Y HA 0.395 4.945 4.550 0.000 0.000 0.332 319 Y C 0.310 176.020 175.900 -0.317 0.000 1.071 319 Y CA -0.612 57.176 58.100 -0.521 0.000 1.169 319 Y CB 1.352 39.299 38.460 -0.855 0.000 1.192 319 Y HN 0.303 nan 8.280 nan 0.000 0.487 320 I N 3.313 123.803 120.570 -0.134 0.000 2.362 320 I HA 0.307 4.477 4.170 0.000 0.000 0.289 320 I C 0.486 176.820 176.117 0.362 0.000 0.994 320 I CA -0.505 60.812 61.300 0.028 0.000 1.158 320 I CB 1.178 38.898 38.000 -0.466 0.000 1.315 320 I HN 0.733 nan 8.210 nan 0.000 0.451 321 G N 4.955 114.051 108.800 0.492 0.000 2.322 321 G HA2 0.603 4.563 3.960 0.000 0.000 0.309 321 G HA3 0.603 4.563 3.960 0.000 0.000 0.309 321 G C 0.017 175.097 174.900 0.300 0.000 1.121 321 G CA -0.124 45.190 45.100 0.358 0.000 0.886 321 G HN 0.637 nan 8.290 nan 0.000 0.447 322 T N 0.007 114.720 114.554 0.265 0.000 2.905 322 T HA 0.563 4.913 4.350 0.000 0.000 0.283 322 T C 0.761 175.429 174.700 -0.053 0.000 1.031 322 T CA -0.904 61.333 62.100 0.228 0.000 1.002 322 T CB 1.849 70.969 68.868 0.421 0.000 1.200 322 T HN 0.172 nan 8.240 nan 0.000 0.560 323 L N -0.797 120.235 121.223 -0.318 0.000 2.966 323 L HA 0.370 4.710 4.340 0.000 0.000 0.262 323 L C 0.043 176.542 176.870 -0.618 0.000 1.165 323 L CA 0.132 54.648 54.840 -0.539 0.000 0.978 323 L CB 0.218 41.782 42.059 -0.825 0.000 1.337 323 L HN 0.566 nan 8.230 nan 0.000 0.563 324 F N -1.603 118.309 119.950 -0.063 0.000 2.724 324 F HA 0.353 4.880 4.527 0.000 0.000 0.310 324 F C 0.654 176.071 175.800 -0.638 0.000 1.107 324 F CA -0.456 57.412 58.000 -0.219 0.000 1.218 324 F CB 0.169 39.033 39.000 -0.227 0.000 1.042 324 F HN -0.037 nan 8.300 nan 0.000 0.540 325 H N -1.587 117.346 119.070 -0.229 0.000 2.928 325 H HA 0.502 5.059 4.556 0.000 0.000 0.371 325 H C 0.661 175.554 175.328 -0.724 0.000 1.186 325 H CA -0.457 55.411 56.048 -0.299 0.000 1.134 325 H CB 1.879 31.571 29.762 -0.116 0.000 1.824 325 H HN -0.036 nan 8.280 nan 0.000 0.554 326 G N 0.427 109.101 108.800 -0.211 0.000 3.448 326 G HA2 0.213 4.173 3.960 0.000 0.000 0.261 326 G HA3 0.213 4.173 3.960 0.000 0.000 0.261 326 G C -0.336 174.557 174.900 -0.012 0.000 1.173 326 G CA 0.006 45.028 45.100 -0.130 0.000 0.835 326 G HN 0.283 nan 8.290 nan 0.000 0.534 327 S N -0.867 114.849 115.700 0.027 0.000 2.540 327 S HA 0.478 4.948 4.470 0.000 0.000 0.275 327 S C -0.473 174.220 174.600 0.156 0.000 1.123 327 S CA -0.451 57.798 58.200 0.083 0.000 0.907 327 S CB 2.497 65.737 63.200 0.066 0.000 1.081 327 S HN 0.008 nan 8.310 nan 0.000 0.476 328 V N 2.157 122.189 119.914 0.198 0.000 2.498 328 V HA 0.622 4.742 4.120 0.000 0.000 0.279 328 V C 0.817 176.993 176.094 0.137 0.000 1.048 328 V CA -0.323 62.127 62.300 0.250 0.000 0.967 328 V CB 1.109 33.127 31.823 0.326 0.000 0.988 328 V HN 0.964 nan 8.190 nan 0.000 0.473 329 G N 4.988 113.860 108.800 0.120 0.000 2.437 329 G HA2 0.699 4.659 3.960 0.000 0.000 0.315 329 G HA3 0.699 4.659 3.960 0.000 0.000 0.315 329 G C -0.967 173.788 174.900 -0.242 0.000 1.210 329 G CA -0.407 44.725 45.100 0.053 0.000 0.943 329 G HN 0.579 nan 8.290 nan 0.000 0.471 330 I N 1.956 122.345 120.570 -0.301 0.000 2.441 330 I HA 0.432 4.602 4.170 0.000 0.000 0.295 330 I C -0.122 175.796 176.117 -0.332 0.000 0.994 330 I CA -0.622 60.388 61.300 -0.483 0.000 1.144 330 I CB 2.069 39.692 38.000 -0.628 0.000 1.314 330 I HN 0.153 nan 8.210 nan 0.000 0.445 331 L N 6.040 127.057 121.223 -0.344 0.000 2.346 331 L HA 0.706 5.046 4.340 0.000 0.000 0.274 331 L C -0.817 175.946 176.870 -0.177 0.000 1.007 331 L CA -1.097 53.607 54.840 -0.227 0.000 0.818 331 L CB 1.894 43.809 42.059 -0.240 0.000 1.284 331 L HN 0.230 nan 8.230 nan 0.000 0.424 332 V N 2.116 121.976 119.914 -0.090 0.000 2.513 332 V HA 0.535 4.655 4.120 0.000 0.000 0.299 332 V C -0.899 175.240 176.094 0.074 0.000 1.035 332 V CA -0.682 61.597 62.300 -0.035 0.000 0.889 332 V CB 1.670 33.463 31.823 -0.049 0.000 0.988 332 V HN 0.702 nan 8.190 nan 0.000 0.440 333 Y N 0.000 120.261 120.300 -0.065 0.000 2.660 333 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 333 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 333 Y CB 0.000 38.441 38.460 -0.031 0.000 1.050 333 Y HN 0.000 nan 8.280 nan 0.000 0.758