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 1ok3_1_A DATA FIRST_RESID 2 DATA SEQUENCE QDcGLPPDVP NAQPALEGRT SFPEDTVITY KcEESFVKIP GEKDSVIcLK DATA SEQUENCE GSQWSDIEEF cNRScEVPTR LNSASLKQPY ITQNYFPVGT VVEYEcRPGY DATA SEQUENCE RREPSLSPKL TcLQNLKWST AVEFcKKKSc PNPGEIRNGQ IDVPGGILFG DATA SEQUENCE ATISFScNTG YKLFGSTSSF cLISGSSVQW SDPLPEcREI YcPAPPQIDN DATA SEQUENCE GIIQGERDHY GYRQSVTYAc NKGFTXIGEH SIYcTVNNDE GEWSGPPPEc DATA SEQUENCE RGC 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.966 176.000 -0.057 0.000 1.003 2 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 2 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 3 D N -0.052 120.311 120.400 -0.061 0.000 2.879 3 D HA 0.583 5.223 4.640 0.000 0.000 0.236 3 D C -0.846 175.405 176.300 -0.082 0.000 1.171 3 D CA -0.315 53.651 54.000 -0.057 0.000 0.868 3 D CB 1.621 42.406 40.800 -0.026 0.000 1.598 3 D HN 0.221 nan 8.370 nan 0.000 0.497 4 c N 1.503 120.022 118.600 -0.134 0.000 2.382 4 c HA 0.856 5.426 4.570 0.000 0.000 0.363 4 c C 1.477 175.675 174.090 0.181 0.000 1.213 4 c CA -0.353 55.857 56.329 -0.200 0.000 2.363 4 c CB 0.921 42.860 42.510 -0.952 0.000 2.397 4 c HN 0.701 nan 8.230 nan 0.000 0.573 5 G N 0.404 109.375 108.800 0.285 0.000 2.630 5 G HA2 0.488 4.448 3.960 0.000 0.000 0.223 5 G HA3 0.488 4.448 3.960 0.000 0.000 0.223 5 G C -0.356 174.968 174.900 0.708 0.000 1.434 5 G CA -0.711 44.632 45.100 0.406 0.000 1.057 5 G HN 0.736 nan 8.290 nan 0.000 0.570 6 L N 2.480 123.987 121.223 0.474 0.000 2.525 6 L HA 0.151 4.491 4.340 0.000 0.000 0.278 6 L C -1.478 175.458 176.870 0.110 0.000 1.218 6 L CA -1.138 53.898 54.840 0.328 0.000 0.878 6 L CB 0.328 42.491 42.059 0.173 0.000 1.127 6 L HN 0.324 nan 8.230 nan 0.000 0.492 7 P HA 0.208 nan 4.420 nan 0.000 0.273 7 P C -2.542 174.516 177.300 -0.403 0.000 1.250 7 P CA -1.320 61.112 63.100 -1.114 0.000 0.793 7 P CB -0.414 30.495 31.700 -1.318 0.000 1.011 8 P HA 0.095 nan 4.420 nan 0.000 0.269 8 P C -0.424 176.873 177.300 -0.004 0.000 1.215 8 P CA 0.278 63.326 63.100 -0.086 0.000 0.780 8 P CB 0.055 31.707 31.700 -0.081 0.000 0.898 9 D N 1.493 121.889 120.400 -0.007 0.000 2.316 9 D HA 0.176 4.816 4.640 0.000 0.000 0.245 9 D C -0.967 175.309 176.300 -0.040 0.000 1.171 9 D CA -0.026 53.980 54.000 0.010 0.000 0.856 9 D CB 0.218 41.015 40.800 -0.005 0.000 1.090 9 D HN -0.112 nan 8.370 nan 0.000 0.476 10 V N 6.414 126.301 119.914 -0.045 0.000 2.398 10 V HA 0.361 4.481 4.120 0.000 0.000 0.286 10 V C -1.981 174.021 176.094 -0.154 0.000 1.026 10 V CA -1.811 60.393 62.300 -0.160 0.000 0.868 10 V CB 1.592 33.214 31.823 -0.335 0.000 0.982 10 V HN 0.572 nan 8.190 nan 0.000 0.443 11 P HA 0.179 nan 4.420 nan 0.000 0.267 11 P C 0.259 177.330 177.300 -0.382 0.000 1.209 11 P CA 0.363 63.331 63.100 -0.220 0.000 0.763 11 P CB 0.141 31.731 31.700 -0.184 0.000 0.816 12 N N -0.418 118.030 118.700 -0.420 0.000 2.850 12 N HA -0.179 4.561 4.740 0.000 0.000 0.249 12 N C -0.262 174.922 175.510 -0.543 0.000 1.060 12 N CA 1.518 54.142 53.050 -0.711 0.000 0.825 12 N CB -1.628 35.935 38.487 -1.539 0.000 1.132 12 N HN 0.572 nan 8.380 nan 0.000 0.564 13 A N -0.385 122.256 122.820 -0.299 0.000 2.498 13 A HA 0.763 5.083 4.320 0.000 0.000 0.298 13 A C -0.890 176.737 177.584 0.072 0.000 1.075 13 A CA -0.544 51.420 52.037 -0.121 0.000 0.714 13 A CB 2.040 20.958 19.000 -0.137 0.000 1.299 13 A HN -0.025 nan 8.150 nan 0.000 0.407 14 Q N 1.264 121.133 119.800 0.115 0.000 2.337 14 Q HA 0.529 4.870 4.340 0.000 0.000 0.270 14 Q C -2.785 173.169 176.000 -0.077 0.000 1.043 14 Q CA -1.826 54.002 55.803 0.042 0.000 0.794 14 Q CB 2.743 31.479 28.738 -0.004 0.000 1.281 14 Q HN 0.593 nan 8.270 nan 0.000 0.446 15 P HA 0.312 nan 4.420 nan 0.000 0.281 15 P C -1.206 175.890 177.300 -0.341 0.000 1.249 15 P CA -0.510 62.160 63.100 -0.717 0.000 0.810 15 P CB 1.002 32.057 31.700 -1.075 0.000 1.008 16 A N 3.538 126.186 122.820 -0.286 0.000 2.316 16 A HA 0.349 4.669 4.320 0.000 0.000 0.311 16 A C 1.066 178.588 177.584 -0.104 0.000 1.339 16 A CA -0.500 51.455 52.037 -0.137 0.000 0.960 16 A CB -0.609 18.340 19.000 -0.085 0.000 1.152 16 A HN 0.545 nan 8.150 nan 0.000 0.547 17 L N 1.294 122.502 121.223 -0.026 0.000 2.513 17 L HA 0.136 4.476 4.340 0.000 0.000 0.222 17 L C 0.419 177.386 176.870 0.163 0.000 1.096 17 L CA 0.187 55.104 54.840 0.129 0.000 0.857 17 L CB -0.354 41.813 42.059 0.180 0.000 1.026 17 L HN 0.846 nan 8.230 nan 0.000 0.469 18 E N 0.222 120.464 120.200 0.070 0.000 2.476 18 E HA -0.269 4.081 4.350 0.000 0.000 0.251 18 E C 1.023 177.645 176.600 0.036 0.000 1.130 18 E CA 0.321 56.751 56.400 0.050 0.000 0.736 18 E CB -2.001 27.732 29.700 0.055 0.000 1.298 18 E HN 0.692 nan 8.360 nan 0.000 0.400 19 G N 0.390 109.208 108.800 0.031 0.000 2.157 19 G HA2 -0.374 3.586 3.960 0.000 0.000 0.248 19 G HA3 -0.374 3.586 3.960 0.000 0.000 0.248 19 G C 0.223 175.108 174.900 -0.025 0.000 0.979 19 G CA 0.645 45.748 45.100 0.005 0.000 0.650 19 G HN 0.608 nan 8.290 nan 0.000 0.529 20 R N -1.578 118.896 120.500 -0.044 0.000 2.892 20 R HA 0.812 5.152 4.340 0.000 0.000 0.265 20 R C 0.814 176.946 176.300 -0.279 0.000 1.025 20 R CA -0.119 55.865 56.100 -0.192 0.000 0.982 20 R CB 1.166 31.290 30.300 -0.295 0.000 1.185 20 R HN 0.315 nan 8.270 nan 0.000 0.484 21 T N -3.105 111.237 114.554 -0.352 0.000 3.003 21 T HA 0.169 4.519 4.350 0.000 0.000 0.261 21 T C 0.273 174.805 174.700 -0.280 0.000 1.003 21 T CA -0.265 61.727 62.100 -0.181 0.000 0.917 21 T CB 0.395 69.237 68.868 -0.043 0.000 1.084 21 T HN 0.404 nan 8.240 nan 0.000 0.522 22 S N 0.398 115.716 115.700 -0.638 0.000 2.538 22 S HA 0.767 5.237 4.470 0.000 0.000 0.288 22 S C -1.910 172.269 174.600 -0.701 0.000 1.108 22 S CA -0.804 57.156 58.200 -0.400 0.000 0.971 22 S CB 0.751 63.842 63.200 -0.181 0.000 1.041 22 S HN 0.311 nan 8.310 nan 0.000 0.483 23 F N 4.117 124.112 119.950 0.074 0.000 2.561 23 F HA 0.518 5.045 4.527 0.000 0.000 0.313 23 F C -2.294 173.480 175.800 -0.042 0.000 1.126 23 F CA -1.945 56.094 58.000 0.065 0.000 0.918 23 F CB 2.136 41.270 39.000 0.223 0.000 1.199 23 F HN 0.327 nan 8.300 nan 0.000 0.444 24 P HA 0.038 nan 4.420 nan 0.000 0.274 24 P C -0.264 177.025 177.300 -0.018 0.000 1.231 24 P CA -0.293 62.820 63.100 0.022 0.000 0.790 24 P CB 0.919 32.632 31.700 0.022 0.000 0.951 25 E N 1.395 121.558 120.200 -0.062 0.000 2.604 25 E HA -0.176 4.174 4.350 0.000 0.000 0.267 25 E C 0.135 176.705 176.600 -0.050 0.000 0.970 25 E CA 1.161 57.507 56.400 -0.090 0.000 0.956 25 E CB -0.061 29.596 29.700 -0.072 0.000 0.939 25 E HN 0.463 nan 8.360 nan 0.000 0.465 26 D N 1.280 121.646 120.400 -0.058 0.000 2.911 26 D HA -0.144 4.496 4.640 0.000 0.000 0.199 26 D C -0.453 175.863 176.300 0.027 0.000 1.041 26 D CA 1.096 55.089 54.000 -0.013 0.000 1.013 26 D CB -1.255 39.541 40.800 -0.006 0.000 1.093 26 D HN 0.383 nan 8.370 nan 0.000 0.431 27 T N 0.888 115.469 114.554 0.044 0.000 2.888 27 T HA 0.307 4.657 4.350 0.000 0.000 0.301 27 T C 0.539 175.345 174.700 0.176 0.000 1.001 27 T CA -0.072 62.105 62.100 0.129 0.000 1.147 27 T CB 1.656 70.663 68.868 0.232 0.000 0.931 27 T HN -0.126 nan 8.240 nan 0.000 0.541 28 V N 5.880 125.873 119.914 0.132 0.000 2.384 28 V HA 0.442 4.562 4.120 0.000 0.000 0.287 28 V C 0.086 176.207 176.094 0.045 0.000 1.020 28 V CA -0.669 61.694 62.300 0.106 0.000 0.850 28 V CB 1.193 33.049 31.823 0.055 0.000 0.987 28 V HN 0.753 nan 8.190 nan 0.000 0.436 29 I N 4.084 124.646 120.570 -0.015 0.000 2.378 29 I HA 0.412 4.582 4.170 0.000 0.000 0.291 29 I C 0.231 176.261 176.117 -0.145 0.000 0.992 29 I CA -0.079 61.113 61.300 -0.180 0.000 1.154 29 I CB 2.108 39.821 38.000 -0.479 0.000 1.315 29 I HN 0.528 nan 8.210 nan 0.000 0.448 30 T N 5.165 119.634 114.554 -0.141 0.000 2.867 30 T HA 0.479 4.829 4.350 0.000 0.000 0.282 30 T C -0.705 173.938 174.700 -0.095 0.000 1.000 30 T CA -0.343 61.722 62.100 -0.057 0.000 1.042 30 T CB 0.735 69.580 68.868 -0.040 0.000 0.973 30 T HN 0.186 nan 8.240 nan 0.000 0.465 31 Y N 1.141 121.401 120.300 -0.066 0.000 2.387 31 Y HA 0.482 5.032 4.550 0.000 0.000 0.330 31 Y C 0.840 176.846 175.900 0.176 0.000 1.133 31 Y CA -0.976 57.166 58.100 0.071 0.000 1.152 31 Y CB 1.373 39.966 38.460 0.222 0.000 1.215 31 Y HN 0.196 nan 8.280 nan 0.000 0.466 32 K N 2.024 122.585 120.400 0.268 0.000 2.292 32 K HA 0.388 4.708 4.320 0.000 0.000 0.257 32 K C -1.001 175.681 176.600 0.138 0.000 0.940 32 K CA -0.632 55.773 56.287 0.197 0.000 0.811 32 K CB 1.658 34.215 32.500 0.095 0.000 1.120 32 K HN 0.720 nan 8.250 nan 0.000 0.428 33 c N 2.351 121.004 118.600 0.088 0.000 2.679 33 c HA 0.037 4.607 4.570 0.000 0.000 0.417 33 c C 1.067 175.171 174.090 0.024 0.000 1.302 33 c CA -0.239 56.057 56.329 -0.054 0.000 1.973 33 c CB -0.535 41.959 42.510 -0.028 0.000 2.715 33 c HN 0.690 nan 8.230 nan 0.000 0.628 34 E N 0.459 120.659 120.200 0.000 0.000 2.342 34 E HA 0.139 4.489 4.350 0.000 0.000 0.257 34 E C -0.004 176.735 176.600 0.230 0.000 1.150 34 E CA -0.422 56.035 56.400 0.096 0.000 0.926 34 E CB 0.445 30.176 29.700 0.052 0.000 1.074 34 E HN 0.627 nan 8.360 nan 0.000 0.449 35 E N 0.279 120.579 120.200 0.166 0.000 2.608 35 E HA -0.110 4.240 4.350 0.000 0.000 0.259 35 E C -0.471 176.201 176.600 0.119 0.000 0.951 35 E CA 0.694 57.167 56.400 0.122 0.000 0.945 35 E CB 0.192 29.939 29.700 0.077 0.000 0.916 35 E HN 0.551 nan 8.360 nan 0.000 0.477 36 S N 0.907 116.613 115.700 0.010 0.000 3.315 36 S HA -0.217 4.253 4.470 0.000 0.000 0.283 36 S C -0.557 173.803 174.600 -0.401 0.000 1.279 36 S CA 0.803 58.897 58.200 -0.177 0.000 0.984 36 S CB -1.520 61.530 63.200 -0.250 0.000 1.184 36 S HN 0.496 nan 8.310 nan 0.000 0.653 37 F N 0.171 120.119 119.950 -0.004 0.000 2.565 37 F HA 0.683 5.210 4.527 0.000 0.000 0.313 37 F C 0.024 175.827 175.800 0.004 0.000 1.091 37 F CA -0.901 57.090 58.000 -0.015 0.000 0.915 37 F CB 1.898 40.859 39.000 -0.064 0.000 1.208 37 F HN -0.053 nan 8.300 nan 0.000 0.453 38 V N 2.888 122.938 119.914 0.227 0.000 2.656 38 V HA 0.357 4.477 4.120 0.000 0.000 0.307 38 V C -0.496 175.656 176.094 0.096 0.000 1.051 38 V CA -1.318 61.082 62.300 0.168 0.000 0.893 38 V CB 1.967 33.931 31.823 0.235 0.000 0.999 38 V HN 0.688 nan 8.190 nan 0.000 0.426 39 K N 4.441 124.859 120.400 0.030 0.000 2.326 39 K HA 0.404 4.724 4.320 0.000 0.000 0.275 39 K C -0.666 175.781 176.600 -0.256 0.000 1.018 39 K CA -0.194 56.096 56.287 0.005 0.000 0.962 39 K CB 0.875 33.489 32.500 0.190 0.000 0.953 39 K HN 0.578 nan 8.250 nan 0.000 0.475 40 I N 4.654 125.062 120.570 -0.269 0.000 2.363 40 I HA 0.104 4.274 4.170 0.000 0.000 0.292 40 I C -1.979 173.937 176.117 -0.335 0.000 1.075 40 I CA -2.398 58.561 61.300 -0.568 0.000 1.333 40 I CB 0.749 38.586 38.000 -0.272 0.000 1.415 40 I HN 0.470 nan 8.210 nan 0.000 0.502 41 P HA -0.019 nan 4.420 nan 0.000 0.263 41 P C 0.759 177.995 177.300 -0.106 0.000 1.175 41 P CA 0.667 63.658 63.100 -0.182 0.000 0.761 41 P CB 0.472 32.093 31.700 -0.132 0.000 0.794 42 G N 1.061 109.816 108.800 -0.076 0.000 2.137 42 G HA2 -0.202 3.758 3.960 0.000 0.000 0.237 42 G HA3 -0.202 3.758 3.960 0.000 0.000 0.237 42 G C -0.161 174.705 174.900 -0.056 0.000 1.002 42 G CA -0.340 44.727 45.100 -0.054 0.000 0.702 42 G HN 0.564 nan 8.290 nan 0.000 0.515 43 E N -0.338 119.820 120.200 -0.071 0.000 2.288 43 E HA 0.417 4.767 4.350 0.000 0.000 0.268 43 E C -0.093 176.415 176.600 -0.154 0.000 0.885 43 E CA -1.038 55.317 56.400 -0.075 0.000 0.767 43 E CB 1.647 31.338 29.700 -0.015 0.000 1.220 43 E HN 0.263 nan 8.360 nan 0.000 0.427 44 K N 1.361 121.650 120.400 -0.185 0.000 2.355 44 K HA 0.003 4.323 4.320 0.000 0.000 0.270 44 K C 0.200 176.445 176.600 -0.592 0.000 1.003 44 K CA 0.314 56.437 56.287 -0.274 0.000 0.957 44 K CB 0.312 32.690 32.500 -0.203 0.000 0.939 44 K HN 0.454 nan 8.250 nan 0.000 0.482 45 D N -0.634 119.390 120.400 -0.627 0.000 2.563 45 D HA 0.027 4.667 4.640 0.000 0.000 0.237 45 D C -0.643 175.397 176.300 -0.433 0.000 1.282 45 D CA -0.422 52.953 54.000 -1.041 0.000 0.816 45 D CB 0.159 40.501 40.800 -0.763 0.000 1.066 45 D HN 0.310 nan 8.370 nan 0.000 0.501 46 S N -0.953 114.592 115.700 -0.257 0.000 2.607 46 S HA 0.762 5.232 4.470 0.000 0.000 0.273 46 S C -0.460 174.124 174.600 -0.026 0.000 1.148 46 S CA -0.552 57.622 58.200 -0.043 0.000 0.833 46 S CB 1.925 65.099 63.200 -0.044 0.000 1.130 46 S HN 0.391 nan 8.310 nan 0.000 0.470 47 V N -0.939 119.006 119.914 0.053 0.000 3.113 47 V HA 0.866 4.986 4.120 0.000 0.000 0.316 47 V C -0.576 175.645 176.094 0.212 0.000 1.125 47 V CA -0.997 61.359 62.300 0.094 0.000 1.026 47 V CB 1.510 33.367 31.823 0.055 0.000 1.080 47 V HN 1.113 nan 8.190 nan 0.000 0.444 48 I N 1.099 121.863 120.570 0.325 0.000 2.619 48 I HA 0.519 4.689 4.170 0.000 0.000 0.292 48 I C -0.544 175.706 176.117 0.221 0.000 1.100 48 I CA -0.545 60.929 61.300 0.291 0.000 1.043 48 I CB 1.645 39.714 38.000 0.115 0.000 1.239 48 I HN 1.068 nan 8.210 nan 0.000 0.420 49 c N 8.618 127.166 118.600 -0.087 0.000 2.520 49 c HA 0.439 5.009 4.570 0.000 0.000 0.369 49 c C 0.234 174.160 174.090 -0.274 0.000 1.244 49 c CA -0.543 55.430 56.329 -0.594 0.000 1.677 49 c CB -1.997 40.030 42.510 -0.806 0.000 2.324 49 c HN 0.617 nan 8.230 nan 0.000 0.557 50 L N 5.803 126.896 121.223 -0.217 0.000 2.569 50 L HA 0.525 4.865 4.340 0.000 0.000 0.247 50 L C 0.668 177.460 176.870 -0.129 0.000 1.135 50 L CA -0.853 53.915 54.840 -0.120 0.000 0.812 50 L CB 0.143 42.164 42.059 -0.062 0.000 1.431 50 L HN 0.391 nan 8.230 nan 0.000 0.499 51 K N 0.786 121.137 120.400 -0.082 0.000 2.380 51 K HA 0.195 4.515 4.320 0.000 0.000 0.267 51 K C 0.863 177.421 176.600 -0.070 0.000 0.990 51 K CA 0.760 57.004 56.287 -0.070 0.000 0.946 51 K CB 0.230 32.702 32.500 -0.046 0.000 0.937 51 K HN 0.897 nan 8.250 nan 0.000 0.491 52 G N 0.490 109.252 108.800 -0.064 0.000 2.157 52 G HA2 -0.342 3.618 3.960 0.000 0.000 0.248 52 G HA3 -0.342 3.618 3.960 0.000 0.000 0.248 52 G C 0.168 175.025 174.900 -0.071 0.000 0.979 52 G CA 0.800 45.867 45.100 -0.054 0.000 0.650 52 G HN 0.978 nan 8.290 nan 0.000 0.529 53 S N -1.535 114.098 115.700 -0.112 0.000 3.783 53 S HA -0.229 4.241 4.470 0.000 0.000 0.360 53 S C 0.032 174.524 174.600 -0.181 0.000 1.006 53 S CA 2.146 60.252 58.200 -0.157 0.000 1.115 53 S CB -1.358 61.787 63.200 -0.091 0.000 0.893 53 S HN 1.588 nan 8.310 nan 0.000 0.475 54 Q N 0.085 119.763 119.800 -0.203 0.000 2.356 54 Q HA 0.586 4.926 4.340 0.000 0.000 0.270 54 Q C -0.849 175.048 176.000 -0.171 0.000 1.058 54 Q CA -0.861 54.867 55.803 -0.126 0.000 0.802 54 Q CB 0.983 29.697 28.738 -0.040 0.000 1.303 54 Q HN 0.586 nan 8.270 nan 0.000 0.444 55 W N 1.586 122.887 121.300 0.002 0.000 2.303 55 W HA 0.258 4.919 4.660 0.000 0.000 0.334 55 W C 0.812 177.324 176.519 -0.012 0.000 1.197 55 W CA -0.417 56.923 57.345 -0.009 0.000 1.262 55 W CB 1.148 30.601 29.460 -0.011 0.000 1.153 55 W HN 0.577 nan 8.180 nan 0.000 0.596 56 S N 1.086 116.950 115.700 0.272 0.000 2.600 56 S HA 0.134 4.604 4.470 0.000 0.000 0.265 56 S C -0.139 174.527 174.600 0.110 0.000 1.325 56 S CA -0.874 57.408 58.200 0.137 0.000 1.002 56 S CB 0.714 63.972 63.200 0.098 0.000 0.921 56 S HN 0.397 nan 8.310 nan 0.000 0.554 57 D N 0.447 120.877 120.400 0.049 0.000 2.339 57 D HA 0.453 5.094 4.640 0.000 0.000 0.245 57 D C -0.330 175.952 176.300 -0.030 0.000 1.115 57 D CA 0.090 54.098 54.000 0.013 0.000 0.917 57 D CB 1.168 41.970 40.800 0.004 0.000 1.192 57 D HN 0.606 nan 8.370 nan 0.000 0.428 58 I N 0.641 121.170 120.570 -0.067 0.000 2.692 58 I HA 0.181 4.351 4.170 0.000 0.000 0.293 58 I C -1.260 174.797 176.117 -0.100 0.000 1.200 58 I CA -0.539 60.689 61.300 -0.121 0.000 1.036 58 I CB 2.073 39.932 38.000 -0.235 0.000 1.258 58 I HN 0.095 nan 8.210 nan 0.000 0.421 59 E N 4.521 124.683 120.200 -0.064 0.000 2.235 59 E HA 0.381 4.731 4.350 0.000 0.000 0.265 59 E C -1.144 175.469 176.600 0.021 0.000 0.940 59 E CA -0.650 55.731 56.400 -0.031 0.000 0.819 59 E CB 1.197 30.886 29.700 -0.018 0.000 1.206 59 E HN 0.451 nan 8.360 nan 0.000 0.409 60 E N 1.291 121.477 120.200 -0.022 0.000 2.529 60 E HA -0.026 4.325 4.350 0.000 0.000 0.259 60 E C -0.110 176.500 176.600 0.017 0.000 0.966 60 E CA 0.496 56.855 56.400 -0.069 0.000 0.937 60 E CB 0.105 29.734 29.700 -0.117 0.000 0.923 60 E HN 0.462 nan 8.360 nan 0.000 0.468 61 F N -0.535 119.332 119.950 -0.139 0.000 2.781 61 F HA 0.385 4.912 4.527 0.000 0.000 0.322 61 F C -0.246 175.496 175.800 -0.095 0.000 1.108 61 F CA -0.910 57.020 58.000 -0.117 0.000 1.179 61 F CB -0.018 38.902 39.000 -0.133 0.000 1.072 61 F HN 0.177 nan 8.300 nan 0.000 0.545 62 c N 1.363 119.658 118.600 -0.508 0.000 2.454 62 c HA 0.739 5.309 4.570 0.000 0.000 0.336 62 c C -0.267 173.835 174.090 0.020 0.000 1.189 62 c CA -0.437 55.694 56.329 -0.331 0.000 1.877 62 c CB 1.106 43.271 42.510 -0.576 0.000 2.348 62 c HN 0.524 nan 8.230 nan 0.000 0.508 63 N N 0.024 118.891 118.700 0.278 0.000 2.494 63 N HA 0.554 5.294 4.740 0.000 0.000 0.270 63 N C -1.104 174.596 175.510 0.317 0.000 1.285 63 N CA -0.593 52.692 53.050 0.392 0.000 0.812 63 N CB 1.107 39.789 38.487 0.326 0.000 1.557 63 N HN 0.540 nan 8.380 nan 0.000 0.487 64 R N -0.511 119.937 120.500 -0.086 0.000 2.983 64 R HA -0.120 4.220 4.340 0.000 0.000 0.272 64 R C -1.135 175.117 176.300 -0.081 0.000 0.926 64 R CA 0.723 56.738 56.100 -0.143 0.000 0.667 64 R CB -2.031 28.209 30.300 -0.100 0.000 1.540 64 R HN 0.646 nan 8.270 nan 0.000 0.467 65 S N -0.740 114.892 115.700 -0.114 0.000 2.607 65 S HA 0.671 5.141 4.470 0.000 0.000 0.273 65 S C 0.251 174.779 174.600 -0.120 0.000 1.148 65 S CA -0.503 57.628 58.200 -0.114 0.000 0.833 65 S CB 1.583 64.753 63.200 -0.049 0.000 1.130 65 S HN 0.371 nan 8.310 nan 0.000 0.470 66 c N 1.708 120.208 118.600 -0.165 0.000 2.563 66 c HA 0.555 5.125 4.570 0.000 0.000 0.358 66 c C 0.971 175.115 174.090 0.090 0.000 1.336 66 c CA -0.138 56.034 56.329 -0.260 0.000 2.454 66 c CB -0.083 41.865 42.510 -0.936 0.000 2.448 66 c HN 1.004 nan 8.230 nan 0.000 0.670 67 E N -0.076 120.207 120.200 0.139 0.000 2.376 67 E HA 0.257 4.607 4.350 0.000 0.000 0.254 67 E C -0.466 176.459 176.600 0.541 0.000 1.213 67 E CA -0.221 56.356 56.400 0.294 0.000 0.945 67 E CB 0.359 30.183 29.700 0.207 0.000 1.057 67 E HN 0.399 nan 8.360 nan 0.000 0.479 68 V N 3.404 123.580 119.914 0.438 0.000 2.599 68 V HA 0.033 4.154 4.120 0.000 0.000 0.300 68 V C -2.039 174.145 176.094 0.149 0.000 1.034 68 V CA -1.111 61.418 62.300 0.382 0.000 1.115 68 V CB 0.313 32.308 31.823 0.287 0.000 0.934 68 V HN 0.603 nan 8.190 nan 0.000 0.485 69 P HA 0.021 nan 4.420 nan 0.000 0.261 69 P C 0.010 177.204 177.300 -0.177 0.000 1.173 69 P CA 0.280 63.013 63.100 -0.611 0.000 0.760 69 P CB 0.039 31.183 31.700 -0.926 0.000 0.783 70 T N 3.676 118.173 114.554 -0.095 0.000 2.932 70 T HA 0.024 4.374 4.350 0.000 0.000 0.312 70 T C 0.667 175.356 174.700 -0.018 0.000 1.071 70 T CA -0.332 61.759 62.100 -0.015 0.000 1.128 70 T CB 0.261 69.134 68.868 0.007 0.000 0.984 70 T HN 0.290 nan 8.240 nan 0.000 0.549 71 R N 2.352 122.850 120.500 -0.003 0.000 2.404 71 R HA 0.156 4.497 4.340 0.000 0.000 0.315 71 R C -0.526 175.752 176.300 -0.037 0.000 1.032 71 R CA -0.057 56.043 56.100 -0.001 0.000 0.992 71 R CB -0.184 30.119 30.300 0.005 0.000 0.959 71 R HN 0.548 nan 8.270 nan 0.000 0.428 72 L N 4.374 125.564 121.223 -0.056 0.000 2.325 72 L HA 0.250 4.590 4.340 0.000 0.000 0.279 72 L C 1.323 178.102 176.870 -0.151 0.000 1.054 72 L CA -0.683 54.069 54.840 -0.147 0.000 0.804 72 L CB 1.452 43.347 42.059 -0.274 0.000 1.200 72 L HN 0.612 nan 8.230 nan 0.000 0.436 73 N N 0.482 119.071 118.700 -0.184 0.000 2.416 73 N HA -0.094 4.646 4.740 0.000 0.000 0.177 73 N C 1.527 176.743 175.510 -0.489 0.000 1.036 73 N CA 1.106 54.052 53.050 -0.173 0.000 0.901 73 N CB 0.321 38.782 38.487 -0.044 0.000 0.976 73 N HN 0.712 nan 8.380 nan 0.000 0.444 74 S N -0.415 114.843 115.700 -0.737 0.000 2.486 74 S HA 0.402 4.872 4.470 0.000 0.000 0.220 74 S C 0.730 174.881 174.600 -0.749 0.000 1.011 74 S CA -0.216 57.118 58.200 -1.443 0.000 0.921 74 S CB 0.455 63.076 63.200 -0.965 0.000 0.785 74 S HN 0.228 nan 8.310 nan 0.000 0.517 75 A N 1.259 123.847 122.820 -0.387 0.000 2.515 75 A HA 0.751 5.071 4.320 0.000 0.000 0.298 75 A C -0.464 177.194 177.584 0.122 0.000 1.059 75 A CA -0.510 51.483 52.037 -0.072 0.000 0.698 75 A CB 1.593 20.628 19.000 0.058 0.000 1.289 75 A HN 0.660 nan 8.150 nan 0.000 0.404 76 S N 1.147 116.972 115.700 0.209 0.000 2.532 76 S HA 0.693 5.163 4.470 0.000 0.000 0.301 76 S C -0.497 174.177 174.600 0.124 0.000 1.083 76 S CA -0.717 57.591 58.200 0.180 0.000 1.025 76 S CB 1.119 64.359 63.200 0.066 0.000 1.056 76 S HN 0.773 nan 8.310 nan 0.000 0.494 77 L N 2.606 123.755 121.223 -0.123 0.000 2.525 77 L HA 0.253 4.593 4.340 0.000 0.000 0.278 77 L C 0.764 177.565 176.870 -0.115 0.000 1.218 77 L CA 0.794 55.383 54.840 -0.417 0.000 0.878 77 L CB -0.152 41.678 42.059 -0.381 0.000 1.127 77 L HN 0.745 nan 8.230 nan 0.000 0.492 78 K N 2.065 122.443 120.400 -0.037 0.000 2.120 78 K HA 0.160 4.480 4.320 0.000 0.000 0.245 78 K C -0.257 176.371 176.600 0.047 0.000 1.024 78 K CA -0.725 55.598 56.287 0.061 0.000 0.906 78 K CB 0.573 33.146 32.500 0.122 0.000 1.051 78 K HN 0.470 nan 8.250 nan 0.000 0.491 79 Q N 1.648 121.419 119.800 -0.049 0.000 2.327 79 Q HA 0.083 4.423 4.340 0.000 0.000 0.254 79 Q C -1.859 173.916 176.000 -0.374 0.000 0.952 79 Q CA -1.043 54.667 55.803 -0.154 0.000 0.884 79 Q CB 0.901 29.580 28.738 -0.098 0.000 1.224 79 Q HN 0.207 nan 8.270 nan 0.000 0.422 80 P HA 0.026 nan 4.420 nan 0.000 0.267 80 P C -0.147 176.986 177.300 -0.278 0.000 1.289 80 P CA 0.392 63.275 63.100 -0.361 0.000 0.866 80 P CB 0.241 31.766 31.700 -0.292 0.000 1.309 81 Y N 0.236 120.543 120.300 0.012 0.000 2.193 81 Y HA -0.161 4.389 4.550 0.000 0.000 0.285 81 Y C 2.445 178.379 175.900 0.056 0.000 1.166 81 Y CA 0.634 58.771 58.100 0.061 0.000 1.181 81 Y CB -1.376 37.043 38.460 -0.068 0.000 0.976 81 Y HN -0.082 nan 8.280 nan 0.000 0.520 82 I N 0.541 121.167 120.570 0.093 0.000 2.657 82 I HA -0.241 3.929 4.170 0.000 0.000 0.261 82 I C 1.845 178.002 176.117 0.067 0.000 1.212 82 I CA 1.920 63.250 61.300 0.050 0.000 1.453 82 I CB -0.076 37.927 38.000 0.005 0.000 1.092 82 I HN 0.433 nan 8.210 nan 0.000 0.452 83 T N -3.268 111.321 114.554 0.059 0.000 3.044 83 T HA 0.237 4.587 4.350 0.000 0.000 0.260 83 T C 0.613 175.348 174.700 0.058 0.000 1.019 83 T CA -0.423 61.705 62.100 0.046 0.000 0.921 83 T CB 0.069 68.942 68.868 0.009 0.000 1.053 83 T HN 0.287 nan 8.240 nan 0.000 0.533 84 Q N 1.558 121.426 119.800 0.113 0.000 2.212 84 Q HA 0.533 4.873 4.340 0.000 0.000 0.238 84 Q C 0.223 176.181 176.000 -0.070 0.000 0.955 84 Q CA -0.441 55.372 55.803 0.016 0.000 0.906 84 Q CB 1.047 29.797 28.738 0.020 0.000 1.215 84 Q HN 0.567 nan 8.270 nan 0.000 0.478 85 N N -1.421 117.069 118.700 -0.351 0.000 2.011 85 N HA -0.001 4.739 4.740 0.000 0.000 0.228 85 N C -1.085 174.127 175.510 -0.498 0.000 1.378 85 N CA -0.325 52.547 53.050 -0.297 0.000 0.852 85 N CB 0.341 38.816 38.487 -0.022 0.000 1.111 85 N HN 0.493 nan 8.380 nan 0.000 0.497 86 Y N 1.226 121.070 120.300 -0.761 0.000 2.404 86 Y HA 0.488 5.038 4.550 0.000 0.000 0.344 86 Y C -1.194 174.354 175.900 -0.587 0.000 0.970 86 Y CA -1.053 56.761 58.100 -0.476 0.000 1.180 86 Y CB 0.250 38.578 38.460 -0.220 0.000 1.138 86 Y HN -0.063 nan 8.280 nan 0.000 0.510 87 F N 8.334 128.093 119.950 -0.318 0.000 2.622 87 F HA 0.327 4.854 4.527 0.000 0.000 0.338 87 F C -2.319 173.215 175.800 -0.444 0.000 1.334 87 F CA -2.270 55.559 58.000 -0.285 0.000 1.179 87 F CB 0.541 39.564 39.000 0.039 0.000 1.471 87 F HN 0.410 nan 8.300 nan 0.000 0.576 88 P HA -0.014 nan 4.420 nan 0.000 0.271 88 P C 0.229 177.405 177.300 -0.206 0.000 1.233 88 P CA 0.032 62.939 63.100 -0.322 0.000 0.789 88 P CB 1.241 32.757 31.700 -0.307 0.000 0.951 89 V N 1.286 121.099 119.914 -0.169 0.000 2.681 89 V HA 0.167 4.287 4.120 0.000 0.000 0.306 89 V C 1.879 177.909 176.094 -0.107 0.000 1.077 89 V CA 2.162 64.369 62.300 -0.155 0.000 1.224 89 V CB -0.784 30.969 31.823 -0.117 0.000 0.879 89 V HN 1.111 nan 8.190 nan 0.000 0.494 90 G N 3.641 112.378 108.800 -0.105 0.000 2.232 90 G HA2 -0.228 3.732 3.960 0.000 0.000 0.226 90 G HA3 -0.228 3.732 3.960 0.000 0.000 0.226 90 G C 0.342 175.230 174.900 -0.019 0.000 0.996 90 G CA -0.012 45.057 45.100 -0.051 0.000 0.626 90 G HN 0.773 nan 8.290 nan 0.000 0.509 91 T N 1.395 115.936 114.554 -0.023 0.000 2.867 91 T HA 0.410 4.760 4.350 0.000 0.000 0.297 91 T C 0.311 175.090 174.700 0.131 0.000 0.989 91 T CA 0.841 62.986 62.100 0.075 0.000 1.159 91 T CB 1.896 70.856 68.868 0.152 0.000 0.928 91 T HN 1.382 nan 8.240 nan 0.000 0.538 92 V N 5.584 125.556 119.914 0.096 0.000 2.448 92 V HA 0.785 4.905 4.120 0.000 0.000 0.295 92 V C -0.194 175.790 176.094 -0.183 0.000 1.025 92 V CA -0.753 61.562 62.300 0.025 0.000 0.859 92 V CB 1.328 33.142 31.823 -0.015 0.000 0.988 92 V HN 0.760 nan 8.190 nan 0.000 0.431 93 V N 3.196 122.869 119.914 -0.402 0.000 2.994 93 V HA 0.786 4.906 4.120 0.000 0.000 0.318 93 V C -0.379 175.167 176.094 -0.913 0.000 1.085 93 V CA -0.603 61.048 62.300 -1.080 0.000 0.998 93 V CB 1.723 32.949 31.823 -0.996 0.000 1.063 93 V HN 1.124 nan 8.190 nan 0.000 0.447 94 E N 0.770 120.288 120.200 -1.136 0.000 2.227 94 E HA 0.572 4.922 4.350 0.000 0.000 0.268 94 E C -1.890 174.455 176.600 -0.425 0.000 0.907 94 E CA -0.725 55.374 56.400 -0.500 0.000 0.786 94 E CB 2.053 31.627 29.700 -0.211 0.000 1.191 94 E HN 0.746 nan 8.360 nan 0.000 0.411 95 Y N 0.795 120.934 120.300 -0.269 0.000 2.602 95 Y HA 0.342 4.892 4.550 0.000 0.000 0.330 95 Y C -0.029 175.850 175.900 -0.035 0.000 1.114 95 Y CA -0.535 57.494 58.100 -0.119 0.000 1.182 95 Y CB 1.765 40.198 38.460 -0.046 0.000 1.305 95 Y HN 0.519 nan 8.280 nan 0.000 0.502 96 E N -0.270 120.061 120.200 0.217 0.000 2.340 96 E HA 0.512 4.862 4.350 0.000 0.000 0.273 96 E C -1.536 175.163 176.600 0.165 0.000 0.891 96 E CA -0.928 55.565 56.400 0.154 0.000 0.757 96 E CB 1.389 31.140 29.700 0.085 0.000 1.231 96 E HN 0.490 nan 8.360 nan 0.000 0.439 97 c N 2.047 120.726 118.600 0.133 0.000 2.676 97 c HA 0.235 4.805 4.570 0.000 0.000 0.416 97 c C 0.910 175.032 174.090 0.053 0.000 1.299 97 c CA -0.276 56.107 56.329 0.090 0.000 2.048 97 c CB -0.629 41.945 42.510 0.108 0.000 2.713 97 c HN 0.641 nan 8.230 nan 0.000 0.624 98 R N 2.595 123.097 120.500 0.004 0.000 2.531 98 R HA 0.469 4.809 4.340 0.000 0.000 0.260 98 R C -2.434 173.929 176.300 0.106 0.000 1.144 98 R CA -0.958 55.156 56.100 0.023 0.000 1.171 98 R CB 0.315 30.589 30.300 -0.043 0.000 1.199 98 R HN 0.522 nan 8.270 nan 0.000 0.594 99 P HA 0.182 nan 4.420 nan 0.000 0.296 99 P C -0.937 176.273 177.300 -0.151 0.000 1.301 99 P CA -0.558 62.513 63.100 -0.049 0.000 0.862 99 P CB 1.562 33.211 31.700 -0.086 0.000 1.046 100 G N 2.478 110.862 108.800 -0.692 0.000 3.628 100 G HA2 0.447 4.407 3.960 0.000 0.000 0.328 100 G HA3 0.447 4.407 3.960 0.000 0.000 0.328 100 G C -1.014 173.554 174.900 -0.552 0.000 1.200 100 G CA -0.183 44.534 45.100 -0.638 0.000 1.364 100 G HN 0.354 nan 8.290 nan 0.000 0.503 101 Y N 0.417 120.598 120.300 -0.200 0.000 2.587 101 Y HA 0.714 5.264 4.550 0.000 0.000 0.337 101 Y C 0.702 176.563 175.900 -0.066 0.000 1.065 101 Y CA -1.212 56.834 58.100 -0.090 0.000 1.126 101 Y CB 2.203 40.631 38.460 -0.054 0.000 1.279 101 Y HN 0.475 nan 8.280 nan 0.000 0.489 102 R N 0.446 121.014 120.500 0.113 0.000 2.774 102 R HA 0.600 4.940 4.340 0.000 0.000 0.272 102 R C -1.116 175.235 176.300 0.085 0.000 1.000 102 R CA -1.296 54.847 56.100 0.071 0.000 0.906 102 R CB 1.384 31.698 30.300 0.023 0.000 1.227 102 R HN 0.452 nan 8.270 nan 0.000 0.468 103 R N 1.177 121.726 120.500 0.082 0.000 2.623 103 R HA -0.006 4.334 4.340 0.000 0.000 0.271 103 R C -0.370 175.977 176.300 0.078 0.000 1.043 103 R CA 0.036 56.196 56.100 0.100 0.000 1.083 103 R CB 0.600 30.955 30.300 0.092 0.000 0.974 103 R HN 0.668 nan 8.270 nan 0.000 0.436 104 E N 4.429 124.685 120.200 0.092 0.000 2.042 104 E HA 0.238 4.588 4.350 0.000 0.000 0.260 104 E C -1.889 174.754 176.600 0.073 0.000 0.975 104 E CA -2.162 54.279 56.400 0.068 0.000 0.799 104 E CB 0.978 30.715 29.700 0.061 0.000 1.131 104 E HN 0.216 nan 8.360 nan 0.000 0.423 105 P HA -0.242 nan 4.420 nan 0.000 0.217 105 P C 1.029 178.353 177.300 0.040 0.000 1.148 105 P CA 1.512 64.638 63.100 0.044 0.000 0.834 105 P CB 0.135 31.854 31.700 0.031 0.000 0.783 106 S N -1.981 113.742 115.700 0.039 0.000 2.555 106 S HA -0.009 4.461 4.470 0.000 0.000 0.230 106 S C 0.628 175.252 174.600 0.041 0.000 0.978 106 S CA 0.289 58.509 58.200 0.033 0.000 0.934 106 S CB -0.974 62.242 63.200 0.027 0.000 0.766 106 S HN 0.026 nan 8.310 nan 0.000 0.533 107 L N 1.243 122.504 121.223 0.063 0.000 2.346 107 L HA 0.526 4.866 4.340 0.000 0.000 0.274 107 L C 0.204 177.118 176.870 0.073 0.000 1.007 107 L CA -0.753 54.138 54.840 0.085 0.000 0.818 107 L CB 1.867 44.006 42.059 0.133 0.000 1.284 107 L HN 0.023 nan 8.230 nan 0.000 0.424 108 S N 2.533 118.245 115.700 0.021 0.000 2.548 108 S HA 0.325 4.795 4.470 0.000 0.000 0.277 108 S C -1.937 172.489 174.600 -0.290 0.000 1.315 108 S CA -0.987 57.163 58.200 -0.083 0.000 1.050 108 S CB 0.717 63.867 63.200 -0.082 0.000 0.918 108 S HN 0.453 nan 8.310 nan 0.000 0.497 109 P HA 0.327 nan 4.420 nan 0.000 0.241 109 P C -0.931 175.882 177.300 -0.811 0.000 1.783 109 P CA -0.183 62.200 63.100 -1.197 0.000 1.052 109 P CB -0.124 31.265 31.700 -0.519 0.000 1.594 110 K N 0.327 120.415 120.400 -0.520 0.000 2.318 110 K HA 0.637 4.957 4.320 0.000 0.000 0.249 110 K C -0.602 175.894 176.600 -0.173 0.000 0.942 110 K CA -0.823 55.292 56.287 -0.286 0.000 0.808 110 K CB 2.357 34.739 32.500 -0.197 0.000 1.189 110 K HN 0.025 nan 8.250 nan 0.000 0.428 111 L N 1.336 122.495 121.223 -0.106 0.000 2.362 111 L HA 0.494 4.834 4.340 0.000 0.000 0.271 111 L C -0.613 176.356 176.870 0.166 0.000 1.002 111 L CA -0.741 54.117 54.840 0.030 0.000 0.818 111 L CB 2.492 44.549 42.059 -0.004 0.000 1.298 111 L HN 0.626 nan 8.230 nan 0.000 0.420 112 T N 0.613 115.317 114.554 0.250 0.000 2.829 112 T HA 0.167 4.517 4.350 0.000 0.000 0.280 112 T C -0.639 174.142 174.700 0.135 0.000 0.999 112 T CA -0.321 61.901 62.100 0.204 0.000 0.983 112 T CB 1.663 70.567 68.868 0.060 0.000 0.968 112 T HN 0.602 nan 8.240 nan 0.000 0.446 113 c N 6.011 124.497 118.600 -0.189 0.000 2.555 113 c HA 0.499 5.069 4.570 0.000 0.000 0.385 113 c C 0.070 173.964 174.090 -0.328 0.000 1.296 113 c CA -0.713 55.214 56.329 -0.671 0.000 1.757 113 c CB -2.070 39.906 42.510 -0.890 0.000 2.445 113 c HN 0.586 nan 8.230 nan 0.000 0.571 114 L N 5.478 126.532 121.223 -0.281 0.000 2.456 114 L HA 0.296 4.636 4.340 0.000 0.000 0.257 114 L C 1.566 178.336 176.870 -0.166 0.000 1.162 114 L CA 0.402 55.143 54.840 -0.165 0.000 0.808 114 L CB 0.207 42.199 42.059 -0.111 0.000 1.136 114 L HN 0.735 nan 8.230 nan 0.000 0.466 115 Q N 0.644 120.376 119.800 -0.113 0.000 2.248 115 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 115 Q C 0.955 176.892 176.000 -0.106 0.000 0.984 115 Q CA 1.837 57.581 55.803 -0.099 0.000 0.875 115 Q CB -0.037 28.661 28.738 -0.067 0.000 0.910 115 Q HN 0.725 nan 8.270 nan 0.000 0.433 116 N N -0.251 118.385 118.700 -0.107 0.000 2.383 116 N HA -0.006 4.734 4.740 0.000 0.000 0.192 116 N C -0.163 175.267 175.510 -0.132 0.000 1.141 116 N CA 0.260 53.249 53.050 -0.101 0.000 0.851 116 N CB 0.075 38.516 38.487 -0.076 0.000 0.976 116 N HN 0.197 nan 8.380 nan 0.000 0.465 117 L N -1.997 119.116 121.223 -0.183 0.000 3.938 117 L HA -0.277 4.063 4.340 0.000 0.000 0.405 117 L C -0.890 175.817 176.870 -0.272 0.000 1.202 117 L CA 0.753 55.451 54.840 -0.236 0.000 0.920 117 L CB -1.741 40.208 42.059 -0.184 0.000 2.054 117 L HN 0.364 nan 8.230 nan 0.000 0.815 118 K N -1.074 119.161 120.400 -0.275 0.000 2.375 118 K HA 0.509 4.829 4.320 0.000 0.000 0.249 118 K C -0.710 175.720 176.600 -0.283 0.000 0.942 118 K CA -0.757 55.392 56.287 -0.230 0.000 0.806 118 K CB 1.321 33.770 32.500 -0.086 0.000 1.227 118 K HN 0.007 nan 8.250 nan 0.000 0.430 119 W N 1.932 123.201 121.300 -0.052 0.000 2.218 119 W HA 0.109 4.769 4.660 0.000 0.000 0.326 119 W C 0.850 177.343 176.519 -0.044 0.000 1.276 119 W CA -0.216 57.092 57.345 -0.061 0.000 1.210 119 W CB 0.712 30.132 29.460 -0.067 0.000 1.143 119 W HN 0.582 nan 8.180 nan 0.000 0.563 120 S N 0.824 116.658 115.700 0.223 0.000 2.572 120 S HA 0.065 4.535 4.470 0.000 0.000 0.262 120 S C 0.189 174.850 174.600 0.103 0.000 1.375 120 S CA -0.751 57.517 58.200 0.114 0.000 0.996 120 S CB 0.013 63.265 63.200 0.088 0.000 0.892 120 S HN 0.421 nan 8.310 nan 0.000 0.562 121 T N 1.928 116.518 114.554 0.061 0.000 2.902 121 T HA 0.439 4.789 4.350 0.000 0.000 0.301 121 T C 0.456 175.187 174.700 0.051 0.000 1.012 121 T CA 0.222 62.349 62.100 0.046 0.000 1.151 121 T CB 0.171 69.056 68.868 0.028 0.000 0.946 121 T HN 0.921 nan 8.240 nan 0.000 0.542 122 A N 3.386 126.227 122.820 0.034 0.000 2.366 122 A HA 0.604 4.925 4.320 0.000 0.000 0.272 122 A C 0.422 178.015 177.584 0.014 0.000 1.135 122 A CA -0.698 51.356 52.037 0.028 0.000 0.804 122 A CB 0.088 19.066 19.000 -0.038 0.000 1.064 122 A HN 0.857 nan 8.150 nan 0.000 0.499 123 V N 0.144 120.098 119.914 0.067 0.000 3.103 123 V HA 0.663 4.783 4.120 0.000 0.000 0.318 123 V C -0.196 175.830 176.094 -0.113 0.000 1.114 123 V CA -0.930 61.387 62.300 0.028 0.000 1.020 123 V CB 1.587 33.470 31.823 0.101 0.000 1.085 123 V HN 0.725 nan 8.190 nan 0.000 0.446 124 E N 1.828 121.953 120.200 -0.125 0.000 2.346 124 E HA 0.248 4.598 4.350 0.000 0.000 0.317 124 E C 0.418 176.909 176.600 -0.182 0.000 1.404 124 E CA 0.008 56.269 56.400 -0.232 0.000 1.534 124 E CB -0.646 28.986 29.700 -0.114 0.000 1.309 124 E HN 0.745 nan 8.360 nan 0.000 0.499 125 F N -2.275 117.644 119.950 -0.052 0.000 2.502 125 F HA 0.087 4.614 4.527 0.000 0.000 0.298 125 F C 0.534 176.324 175.800 -0.016 0.000 1.111 125 F CA -0.704 57.275 58.000 -0.035 0.000 1.445 125 F CB -0.146 38.825 39.000 -0.049 0.000 1.081 125 F HN 0.019 nan 8.300 nan 0.000 0.558 126 c N 4.172 122.595 118.600 -0.295 0.000 2.316 126 c HA 0.464 5.034 4.570 0.000 0.000 0.324 126 c C 0.120 174.207 174.090 -0.005 0.000 1.226 126 c CA -1.394 54.886 56.329 -0.080 0.000 1.450 126 c CB 0.150 42.574 42.510 -0.143 0.000 2.123 126 c HN 0.416 nan 8.230 nan 0.000 0.454 127 K N 2.439 122.896 120.400 0.095 0.000 2.185 127 K HA 0.546 4.866 4.320 0.000 0.000 0.240 127 K C -0.715 175.954 176.600 0.114 0.000 0.983 127 K CA -0.648 55.707 56.287 0.112 0.000 0.873 127 K CB 1.404 33.926 32.500 0.037 0.000 1.118 127 K HN 0.459 nan 8.250 nan 0.000 0.441 128 K N 1.821 122.218 120.400 -0.005 0.000 2.416 128 K HA 0.061 4.381 4.320 0.000 0.000 0.283 128 K C -0.256 176.263 176.600 -0.135 0.000 1.037 128 K CA 0.127 56.285 56.287 -0.216 0.000 0.995 128 K CB 0.665 33.084 32.500 -0.135 0.000 0.938 128 K HN 0.379 nan 8.250 nan 0.000 0.475 129 K N 1.000 121.281 120.400 -0.198 0.000 2.276 129 K HA 0.029 4.349 4.320 0.000 0.000 0.259 129 K C 0.228 176.765 176.600 -0.105 0.000 1.001 129 K CA -0.013 56.189 56.287 -0.141 0.000 0.927 129 K CB 0.918 33.301 32.500 -0.196 0.000 0.969 129 K HN 0.395 nan 8.250 nan 0.000 0.490 130 S N 0.631 116.275 115.700 -0.092 0.000 2.509 130 S HA 0.254 4.724 4.470 0.000 0.000 0.297 130 S C -0.187 174.328 174.600 -0.142 0.000 1.118 130 S CA -0.953 57.194 58.200 -0.088 0.000 1.074 130 S CB 0.631 63.806 63.200 -0.041 0.000 1.038 130 S HN 0.584 nan 8.310 nan 0.000 0.498 131 c N 4.592 123.054 118.600 -0.231 0.000 2.500 131 c HA 0.555 5.125 4.570 0.000 0.000 0.367 131 c C -1.984 172.039 174.090 -0.112 0.000 1.283 131 c CA -1.119 54.973 56.329 -0.395 0.000 2.456 131 c CB 0.126 41.954 42.510 -1.136 0.000 2.457 131 c HN 0.715 nan 8.230 nan 0.000 0.632 132 P HA 0.043 nan 4.420 nan 0.000 0.270 132 P C -0.539 176.975 177.300 0.358 0.000 1.223 132 P CA 0.011 63.211 63.100 0.166 0.000 0.785 132 P CB 0.297 32.114 31.700 0.195 0.000 0.923 133 N N 2.463 121.295 118.700 0.221 0.000 2.411 133 N HA -0.030 4.710 4.740 0.000 0.000 0.261 133 N C -1.519 174.108 175.510 0.194 0.000 1.248 133 N CA -0.968 52.195 53.050 0.189 0.000 0.885 133 N CB -0.205 38.340 38.487 0.097 0.000 1.062 133 N HN 0.179 nan 8.380 nan 0.000 0.471 134 P HA 0.087 nan 4.420 nan 0.000 0.223 134 P C 0.669 177.906 177.300 -0.105 0.000 1.151 134 P CA 1.087 64.115 63.100 -0.120 0.000 0.787 134 P CB -0.119 31.430 31.700 -0.252 0.000 0.788 135 G N -0.757 108.018 108.800 -0.041 0.000 2.498 135 G HA2 -0.184 3.776 3.960 0.000 0.000 0.251 135 G HA3 -0.184 3.776 3.960 0.000 0.000 0.251 135 G C -0.706 174.151 174.900 -0.071 0.000 1.170 135 G CA -0.080 44.990 45.100 -0.049 0.000 0.944 135 G HN 0.360 nan 8.290 nan 0.000 0.567 136 E N -1.050 119.095 120.200 -0.091 0.000 2.390 136 E HA 0.713 5.063 4.350 0.000 0.000 0.277 136 E C -0.865 175.657 176.600 -0.130 0.000 0.939 136 E CA -0.587 55.755 56.400 -0.096 0.000 0.769 136 E CB 1.718 31.375 29.700 -0.072 0.000 1.251 136 E HN 0.654 nan 8.360 nan 0.000 0.450 137 I N 2.252 122.741 120.570 -0.136 0.000 2.355 137 I HA 0.401 4.571 4.170 0.000 0.000 0.288 137 I C 0.014 176.046 176.117 -0.141 0.000 0.999 137 I CA -0.820 60.386 61.300 -0.157 0.000 1.163 137 I CB 1.448 39.342 38.000 -0.176 0.000 1.316 137 I HN 0.289 nan 8.210 nan 0.000 0.454 138 R N 7.103 127.521 120.500 -0.136 0.000 2.421 138 R HA 0.091 4.431 4.340 0.000 0.000 0.305 138 R C 0.240 176.395 176.300 -0.242 0.000 1.039 138 R CA 0.387 56.396 56.100 -0.152 0.000 1.003 138 R CB 0.147 30.379 30.300 -0.113 0.000 0.959 138 R HN 0.770 nan 8.270 nan 0.000 0.427 139 N N 1.344 119.856 118.700 -0.314 0.000 2.850 139 N HA -0.145 4.595 4.740 0.000 0.000 0.249 139 N C -0.412 174.856 175.510 -0.403 0.000 1.060 139 N CA 1.414 54.129 53.050 -0.559 0.000 0.825 139 N CB -1.029 36.730 38.487 -1.214 0.000 1.132 139 N HN 0.836 nan 8.380 nan 0.000 0.564 140 G N -0.800 107.863 108.800 -0.228 0.000 2.975 140 G HA2 0.733 4.694 3.960 0.000 0.000 0.291 140 G HA3 0.733 4.694 3.960 0.000 0.000 0.291 140 G C -1.345 173.497 174.900 -0.096 0.000 1.334 140 G CA -0.323 44.692 45.100 -0.141 0.000 0.843 140 G HN 0.069 nan 8.290 nan 0.000 0.548 141 Q N -1.212 118.557 119.800 -0.052 0.000 2.462 141 Q HA 0.542 4.882 4.340 0.000 0.000 0.285 141 Q C -1.388 174.628 176.000 0.025 0.000 1.035 141 Q CA -0.633 55.152 55.803 -0.030 0.000 0.799 141 Q CB 3.178 31.895 28.738 -0.036 0.000 1.452 141 Q HN 0.446 nan 8.270 nan 0.000 0.404 142 I N 1.109 121.692 120.570 0.022 0.000 2.406 142 I HA 0.269 4.439 4.170 0.000 0.000 0.290 142 I C -0.938 175.157 176.117 -0.036 0.000 0.999 142 I CA -0.739 60.600 61.300 0.066 0.000 1.124 142 I CB 1.619 39.662 38.000 0.072 0.000 1.289 142 I HN 0.482 nan 8.210 nan 0.000 0.441 143 D N 6.552 126.890 120.400 -0.103 0.000 2.317 143 D HA 0.285 4.925 4.640 0.000 0.000 0.234 143 D C -0.786 175.426 176.300 -0.147 0.000 1.112 143 D CA -0.194 53.734 54.000 -0.119 0.000 0.840 143 D CB 1.631 42.351 40.800 -0.134 0.000 1.078 143 D HN 0.127 nan 8.370 nan 0.000 0.486 144 V N 7.903 127.761 119.914 -0.093 0.000 2.235 144 V HA 0.207 4.327 4.120 0.000 0.000 0.266 144 V C -1.051 175.014 176.094 -0.047 0.000 1.055 144 V CA -0.961 61.297 62.300 -0.071 0.000 0.844 144 V CB 1.012 32.818 31.823 -0.030 0.000 1.097 144 V HN 0.552 nan 8.190 nan 0.000 0.453 145 P HA 0.041 nan 4.420 nan 0.000 0.219 145 P C 0.876 178.161 177.300 -0.025 0.000 1.150 145 P CA 1.060 64.133 63.100 -0.045 0.000 0.814 145 P CB 0.547 32.212 31.700 -0.058 0.000 0.787 146 G N -1.112 107.679 108.800 -0.015 0.000 4.632 146 G HA2 0.500 4.460 3.960 0.000 0.000 0.244 146 G HA3 0.500 4.460 3.960 0.000 0.000 0.244 146 G C 0.267 175.176 174.900 0.015 0.000 1.070 146 G CA 0.159 45.257 45.100 -0.003 0.000 0.791 146 G HN 0.484 nan 8.290 nan 0.000 0.544 147 G N 0.555 109.371 108.800 0.027 0.000 2.750 147 G HA2 -0.069 3.891 3.960 0.000 0.000 0.228 147 G HA3 -0.069 3.891 3.960 0.000 0.000 0.228 147 G C 0.573 175.536 174.900 0.104 0.000 1.367 147 G CA 0.108 45.237 45.100 0.049 0.000 0.871 147 G HN 1.501 nan 8.290 nan 0.000 0.560 148 I N -2.528 118.112 120.570 0.117 0.000 3.621 148 I HA 0.525 4.695 4.170 0.000 0.000 0.325 148 I C 0.511 176.635 176.117 0.012 0.000 1.554 148 I CA -0.711 60.708 61.300 0.198 0.000 1.053 148 I CB -0.164 38.039 38.000 0.338 0.000 1.302 148 I HN 0.353 nan 8.210 nan 0.000 0.518 149 L N 0.768 121.986 121.223 -0.009 0.000 2.475 149 L HA 0.344 4.684 4.340 0.000 0.000 0.253 149 L C 0.248 177.081 176.870 -0.062 0.000 1.198 149 L CA -0.678 54.134 54.840 -0.048 0.000 0.814 149 L CB 0.533 42.572 42.059 -0.034 0.000 1.134 149 L HN 0.213 nan 8.230 nan 0.000 0.478 150 F N 1.088 120.898 119.950 -0.234 0.000 2.580 150 F HA 0.164 4.691 4.527 0.000 0.000 0.398 150 F C 1.133 176.834 175.800 -0.166 0.000 1.023 150 F CA 1.073 58.923 58.000 -0.249 0.000 1.188 150 F CB 0.189 38.981 39.000 -0.347 0.000 1.005 150 F HN 0.657 nan 8.300 nan 0.000 0.546 151 G N 3.421 111.926 108.800 -0.491 0.000 2.195 151 G HA2 -0.159 3.801 3.960 0.000 0.000 0.224 151 G HA3 -0.159 3.801 3.960 0.000 0.000 0.224 151 G C 0.158 174.993 174.900 -0.107 0.000 0.990 151 G CA -0.156 44.670 45.100 -0.457 0.000 0.639 151 G HN 1.310 nan 8.290 nan 0.000 0.514 152 A N -0.003 122.796 122.820 -0.035 0.000 2.366 152 A HA 0.724 5.044 4.320 0.000 0.000 0.249 152 A C 0.513 178.196 177.584 0.167 0.000 1.084 152 A CA 1.268 53.346 52.037 0.069 0.000 0.794 152 A CB 0.529 19.586 19.000 0.096 0.000 1.034 152 A HN 0.801 nan 8.150 nan 0.000 0.491 153 T N 1.480 116.066 114.554 0.053 0.000 2.863 153 T HA 0.609 4.959 4.350 0.000 0.000 0.285 153 T C -0.177 174.372 174.700 -0.251 0.000 1.009 153 T CA -0.078 61.882 62.100 -0.233 0.000 0.989 153 T CB 0.901 69.588 68.868 -0.301 0.000 1.004 153 T HN 0.744 nan 8.240 nan 0.000 0.455 154 I N -0.408 119.889 120.570 -0.454 0.000 2.828 154 I HA 0.901 5.071 4.170 0.000 0.000 0.302 154 I C -0.412 175.222 176.117 -0.805 0.000 1.101 154 I CA -1.028 59.967 61.300 -0.509 0.000 1.031 154 I CB 2.547 40.239 38.000 -0.513 0.000 1.231 154 I HN 0.660 nan 8.210 nan 0.000 0.427 155 S N 2.730 117.993 115.700 -0.728 0.000 2.599 155 S HA 0.776 5.247 4.470 0.000 0.000 0.294 155 S C -1.059 173.097 174.600 -0.740 0.000 1.094 155 S CA -0.673 57.040 58.200 -0.813 0.000 0.931 155 S CB 1.538 64.489 63.200 -0.417 0.000 1.093 155 S HN 0.567 nan 8.310 nan 0.000 0.488 156 F N 1.138 120.999 119.950 -0.149 0.000 2.522 156 F HA 0.769 5.296 4.527 0.000 0.000 0.324 156 F C 0.627 176.361 175.800 -0.110 0.000 1.077 156 F CA -0.692 57.227 58.000 -0.134 0.000 0.944 156 F CB 2.470 41.390 39.000 -0.134 0.000 1.175 156 F HN 0.884 nan 8.300 nan 0.000 0.468 157 S N 0.361 116.110 115.700 0.082 0.000 2.588 157 S HA 0.761 5.231 4.470 0.000 0.000 0.275 157 S C -1.533 173.057 174.600 -0.017 0.000 1.130 157 S CA -0.808 57.395 58.200 0.005 0.000 0.855 157 S CB 1.566 64.749 63.200 -0.028 0.000 1.116 157 S HN 0.696 nan 8.310 nan 0.000 0.472 158 c N 1.880 120.458 118.600 -0.036 0.000 2.417 158 c HA 0.556 5.126 4.570 0.000 0.000 0.324 158 c C 0.767 174.836 174.090 -0.035 0.000 1.240 158 c CA -0.686 55.618 56.329 -0.043 0.000 1.632 158 c CB 0.313 42.811 42.510 -0.020 0.000 2.241 158 c HN 1.035 nan 8.230 nan 0.000 0.499 159 N N 0.856 119.525 118.700 -0.052 0.000 2.340 159 N HA 0.108 4.848 4.740 0.000 0.000 0.236 159 N C -0.150 175.380 175.510 0.032 0.000 1.296 159 N CA 0.071 53.107 53.050 -0.024 0.000 0.896 159 N CB 0.361 38.816 38.487 -0.053 0.000 1.127 159 N HN 0.640 nan 8.380 nan 0.000 0.442 160 T N 0.742 115.268 114.554 -0.047 0.000 2.866 160 T HA 0.216 4.566 4.350 0.000 0.000 0.293 160 T C 1.336 175.888 174.700 -0.246 0.000 1.005 160 T CA 0.858 62.829 62.100 -0.214 0.000 1.162 160 T CB 0.142 68.809 68.868 -0.334 0.000 0.968 160 T HN 0.834 nan 8.240 nan 0.000 0.530 161 G N 2.108 110.695 108.800 -0.355 0.000 2.179 161 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 161 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 161 G C -0.294 174.306 174.900 -0.500 0.000 0.990 161 G CA -0.524 44.344 45.100 -0.387 0.000 0.646 161 G HN 0.679 nan 8.290 nan 0.000 0.517 162 Y N -0.022 120.179 120.300 -0.165 0.000 2.499 162 Y HA 0.707 5.258 4.550 0.000 0.000 0.347 162 Y C 0.247 176.054 175.900 -0.155 0.000 0.987 162 Y CA -1.038 56.981 58.100 -0.135 0.000 1.044 162 Y CB 1.925 40.325 38.460 -0.099 0.000 1.245 162 Y HN 0.102 nan 8.280 nan 0.000 0.461 163 K N 2.941 123.322 120.400 -0.031 0.000 2.244 163 K HA 0.524 4.844 4.320 0.000 0.000 0.260 163 K C -1.379 175.060 176.600 -0.269 0.000 0.951 163 K CA -0.714 55.453 56.287 -0.200 0.000 0.826 163 K CB 1.222 33.538 32.500 -0.307 0.000 1.108 163 K HN 0.792 nan 8.250 nan 0.000 0.433 164 L N 4.807 125.846 121.223 -0.307 0.000 2.367 164 L HA 0.340 4.680 4.340 0.000 0.000 0.275 164 L C -1.429 175.182 176.870 -0.431 0.000 1.129 164 L CA -0.216 54.483 54.840 -0.236 0.000 0.839 164 L CB 0.167 42.151 42.059 -0.126 0.000 1.133 164 L HN 0.587 nan 8.230 nan 0.000 0.453 165 F N 4.570 124.520 119.950 -0.001 0.000 2.499 165 F HA 0.753 5.280 4.527 0.000 0.000 0.333 165 F C 0.615 176.410 175.800 -0.008 0.000 1.138 165 F CA 0.099 58.099 58.000 0.000 0.000 0.945 165 F CB 1.535 40.535 39.000 0.000 0.000 1.181 165 F HN 0.688 nan 8.300 nan 0.000 0.435 166 G N 1.253 110.162 108.800 0.182 0.000 2.265 166 G HA2 0.082 4.042 3.960 0.000 0.000 0.246 166 G HA3 0.082 4.042 3.960 0.000 0.000 0.246 166 G C -1.169 173.790 174.900 0.098 0.000 1.299 166 G CA -0.752 44.413 45.100 0.108 0.000 1.117 166 G HN 0.628 nan 8.290 nan 0.000 0.485 167 S N -0.240 115.524 115.700 0.107 0.000 2.580 167 S HA 0.480 4.950 4.470 0.000 0.000 0.274 167 S C 1.402 176.164 174.600 0.271 0.000 1.329 167 S CA 0.601 58.904 58.200 0.171 0.000 1.036 167 S CB 1.486 64.812 63.200 0.210 0.000 0.919 167 S HN 1.687 nan 8.310 nan 0.000 0.515 168 T N -2.199 112.463 114.554 0.180 0.000 3.086 168 T HA 0.311 4.661 4.350 0.000 0.000 0.250 168 T C 0.528 175.148 174.700 -0.132 0.000 1.074 168 T CA 0.197 62.364 62.100 0.111 0.000 0.988 168 T CB -0.402 68.475 68.868 0.016 0.000 0.988 168 T HN 0.812 nan 8.240 nan 0.000 0.530 169 S N -0.601 114.987 115.700 -0.187 0.000 2.611 169 S HA 0.713 5.183 4.470 0.000 0.000 0.268 169 S C -1.206 173.180 174.600 -0.358 0.000 1.156 169 S CA -0.751 57.083 58.200 -0.610 0.000 0.817 169 S CB 1.867 64.799 63.200 -0.445 0.000 1.122 169 S HN 0.210 nan 8.310 nan 0.000 0.466 170 S N -0.091 115.267 115.700 -0.570 0.000 2.541 170 S HA 0.819 5.289 4.470 0.000 0.000 0.271 170 S C -2.116 172.338 174.600 -0.243 0.000 1.133 170 S CA -0.673 57.447 58.200 -0.133 0.000 0.876 170 S CB 0.711 63.985 63.200 0.124 0.000 1.105 170 S HN 0.570 nan 8.310 nan 0.000 0.470 171 F N 1.507 121.661 119.950 0.340 0.000 2.520 171 F HA 0.469 4.996 4.527 0.000 0.000 0.322 171 F C 0.405 176.380 175.800 0.292 0.000 1.103 171 F CA -0.843 57.342 58.000 0.308 0.000 0.926 171 F CB 1.301 40.374 39.000 0.121 0.000 1.154 171 F HN 0.562 nan 8.300 nan 0.000 0.453 172 c N 6.065 124.777 118.600 0.187 0.000 2.383 172 c HA 0.617 5.187 4.570 0.000 0.000 0.350 172 c C -0.543 173.569 174.090 0.037 0.000 1.173 172 c CA -0.362 55.803 56.329 -0.273 0.000 1.645 172 c CB -2.109 40.079 42.510 -0.536 0.000 2.221 172 c HN 0.512 nan 8.230 nan 0.000 0.528 173 L N 6.413 127.692 121.223 0.093 0.000 2.319 173 L HA 0.565 4.905 4.340 0.000 0.000 0.267 173 L C 0.353 177.313 176.870 0.150 0.000 1.011 173 L CA -0.948 54.019 54.840 0.211 0.000 0.818 173 L CB 1.405 43.554 42.059 0.150 0.000 1.316 173 L HN 0.619 nan 8.230 nan 0.000 0.432 174 I N 0.919 121.591 120.570 0.170 0.000 2.618 174 I HA 0.128 4.298 4.170 0.000 0.000 0.284 174 I C -0.100 175.995 176.117 -0.037 0.000 1.146 174 I CA 0.517 61.762 61.300 -0.091 0.000 1.425 174 I CB 0.989 38.863 38.000 -0.211 0.000 1.383 174 I HN 0.620 nan 8.210 nan 0.000 0.562 175 S N 6.087 121.746 115.700 -0.069 0.000 2.653 175 S HA 0.596 5.066 4.470 0.000 0.000 0.272 175 S C 0.325 174.899 174.600 -0.043 0.000 1.221 175 S CA 0.271 58.451 58.200 -0.034 0.000 1.149 175 S CB 0.205 63.392 63.200 -0.022 0.000 1.029 175 S HN 1.336 nan 8.310 nan 0.000 0.481 176 G N 4.325 113.105 108.800 -0.033 0.000 2.634 176 G HA2 -0.402 3.558 3.960 0.000 0.000 0.318 176 G HA3 -0.402 3.558 3.960 0.000 0.000 0.318 176 G C 1.329 176.200 174.900 -0.048 0.000 1.207 176 G CA 1.130 46.212 45.100 -0.030 0.000 0.987 176 G HN 1.717 nan 8.290 nan 0.000 0.547 177 S N 0.179 115.852 115.700 -0.044 0.000 2.453 177 S HA 0.331 4.801 4.470 0.000 0.000 0.231 177 S C 1.417 175.970 174.600 -0.077 0.000 1.005 177 S CA 1.764 59.934 58.200 -0.050 0.000 0.949 177 S CB -0.312 62.868 63.200 -0.034 0.000 0.774 177 S HN 2.031 nan 8.310 nan 0.000 0.510 178 S N 0.669 116.314 115.700 -0.092 0.000 3.137 178 S HA 0.804 5.274 4.470 0.000 0.000 0.292 178 S C -0.518 173.979 174.600 -0.172 0.000 1.041 178 S CA -0.259 57.866 58.200 -0.125 0.000 0.956 178 S CB 0.979 64.123 63.200 -0.094 0.000 1.360 178 S HN 0.896 nan 8.310 nan 0.000 0.690 179 V N -1.204 118.602 119.914 -0.180 0.000 2.709 179 V HA 0.824 4.944 4.120 0.000 0.000 0.308 179 V C -1.414 174.569 176.094 -0.186 0.000 1.062 179 V CA -0.617 61.569 62.300 -0.189 0.000 0.901 179 V CB 1.377 33.068 31.823 -0.219 0.000 1.003 179 V HN 0.879 nan 8.190 nan 0.000 0.425 180 Q N 1.676 121.379 119.800 -0.161 0.000 2.553 180 Q HA 0.444 4.784 4.340 0.000 0.000 0.293 180 Q C -1.541 174.362 176.000 -0.161 0.000 1.038 180 Q CA -0.359 55.342 55.803 -0.169 0.000 0.777 180 Q CB 2.661 31.381 28.738 -0.031 0.000 1.487 180 Q HN 0.909 nan 8.270 nan 0.000 0.426 181 W N 1.593 122.940 121.300 0.077 0.000 2.303 181 W HA 0.026 4.686 4.660 0.000 0.000 0.318 181 W C 1.786 178.371 176.519 0.110 0.000 1.362 181 W CA 0.372 57.776 57.345 0.098 0.000 1.234 181 W CB 0.721 30.235 29.460 0.091 0.000 1.248 181 W HN 0.800 nan 8.180 nan 0.000 0.546 182 S N 1.160 117.112 115.700 0.421 0.000 2.370 182 S HA -0.183 4.287 4.470 0.000 0.000 0.226 182 S C 0.015 174.773 174.600 0.263 0.000 1.033 182 S CA 1.144 59.527 58.200 0.305 0.000 1.011 182 S CB -0.279 63.132 63.200 0.351 0.000 0.852 182 S HN 0.529 nan 8.310 nan 0.000 0.457 183 D N 1.988 122.565 120.400 0.295 0.000 2.575 183 D HA 0.570 5.210 4.640 0.000 0.000 0.236 183 D C -2.780 173.616 176.300 0.161 0.000 1.075 183 D CA -1.719 52.408 54.000 0.212 0.000 0.860 183 D CB 1.654 42.587 40.800 0.220 0.000 1.475 183 D HN 0.180 nan 8.370 nan 0.000 0.474 184 P HA 0.141 nan 4.420 nan 0.000 0.276 184 P C -0.592 176.612 177.300 -0.161 0.000 1.244 184 P CA -0.714 62.379 63.100 -0.013 0.000 0.801 184 P CB 0.684 32.382 31.700 -0.004 0.000 1.006 185 L N 3.745 124.802 121.223 -0.276 0.000 2.559 185 L HA 0.133 4.473 4.340 0.000 0.000 0.274 185 L C -1.286 175.362 176.870 -0.370 0.000 1.205 185 L CA -0.948 53.583 54.840 -0.514 0.000 0.907 185 L CB -1.252 40.571 42.059 -0.393 0.000 1.153 185 L HN 0.405 nan 8.230 nan 0.000 0.490 186 P HA 0.166 nan 4.420 nan 0.000 0.293 186 P C -0.853 176.365 177.300 -0.137 0.000 1.298 186 P CA -0.541 62.439 63.100 -0.199 0.000 0.757 186 P CB 0.832 32.443 31.700 -0.149 0.000 1.262 187 E N -1.557 118.631 120.200 -0.020 0.000 2.248 187 E HA 0.379 4.729 4.350 0.000 0.000 0.267 187 E C -1.247 175.392 176.600 0.066 0.000 0.877 187 E CA -0.718 55.697 56.400 0.024 0.000 0.759 187 E CB 1.413 31.161 29.700 0.080 0.000 1.182 187 E HN 0.293 nan 8.360 nan 0.000 0.418 188 c N 4.472 123.093 118.600 0.036 0.000 2.225 188 c HA 0.409 4.979 4.570 0.000 0.000 0.328 188 c C -0.085 174.132 174.090 0.211 0.000 1.187 188 c CA -0.612 55.755 56.329 0.063 0.000 1.665 188 c CB -0.869 41.603 42.510 -0.063 0.000 2.253 188 c HN 0.454 nan 8.230 nan 0.000 0.497 189 R N 2.358 123.008 120.500 0.249 0.000 2.346 189 R HA 0.278 4.618 4.340 0.000 0.000 0.311 189 R C 0.120 176.467 176.300 0.078 0.000 0.983 189 R CA -0.368 55.888 56.100 0.260 0.000 0.880 189 R CB 1.289 31.851 30.300 0.437 0.000 1.100 189 R HN 0.737 nan 8.270 nan 0.000 0.453 190 E N 3.159 123.297 120.200 -0.104 0.000 2.558 190 E HA -0.051 4.299 4.350 0.000 0.000 0.255 190 E C -0.374 175.847 176.600 -0.631 0.000 0.968 190 E CA 0.188 56.229 56.400 -0.599 0.000 0.939 190 E CB 0.487 29.826 29.700 -0.601 0.000 0.921 190 E HN 0.358 nan 8.360 nan 0.000 0.477 191 I N 4.979 125.221 120.570 -0.547 0.000 2.441 191 I HA 0.059 4.229 4.170 0.000 0.000 0.287 191 I C -0.597 175.285 176.117 -0.392 0.000 1.049 191 I CA -0.233 60.842 61.300 -0.376 0.000 1.381 191 I CB 0.380 38.235 38.000 -0.241 0.000 1.409 191 I HN 0.434 nan 8.210 nan 0.000 0.523 192 Y N 4.572 124.831 120.300 -0.067 0.000 2.377 192 Y HA 0.351 4.901 4.550 -0.000 0.000 0.339 192 Y C 0.378 176.217 175.900 -0.102 0.000 1.011 192 Y CA -0.884 57.175 58.100 -0.069 0.000 1.093 192 Y CB 1.311 39.717 38.460 -0.089 0.000 1.201 192 Y HN 0.496 nan 8.280 nan 0.000 0.455 193 c N 5.376 123.990 118.600 0.023 0.000 2.580 193 c HA 0.340 4.910 4.570 0.000 0.000 0.371 193 c C -1.634 172.476 174.090 0.033 0.000 1.308 193 c CA -0.974 55.238 56.329 -0.196 0.000 2.428 193 c CB -0.053 41.975 42.510 -0.803 0.000 2.529 193 c HN 0.594 nan 8.230 nan 0.000 0.657 194 P HA 0.205 nan 4.420 nan 0.000 0.271 194 P C -0.815 176.727 177.300 0.403 0.000 1.233 194 P CA 0.018 63.240 63.100 0.202 0.000 0.789 194 P CB 0.300 32.119 31.700 0.199 0.000 0.951 195 A N 3.124 126.104 122.820 0.265 0.000 2.540 195 A HA 0.260 4.580 4.320 0.000 0.000 0.239 195 A C -1.749 175.964 177.584 0.215 0.000 1.061 195 A CA -0.776 51.417 52.037 0.259 0.000 0.758 195 A CB -1.434 17.647 19.000 0.135 0.000 0.991 195 A HN 0.437 nan 8.150 nan 0.000 0.502 196 P HA 0.205 nan 4.420 nan 0.000 0.269 196 P C -2.637 174.511 177.300 -0.254 0.000 1.209 196 P CA -0.984 61.804 63.100 -0.519 0.000 0.776 196 P CB -0.076 31.097 31.700 -0.878 0.000 0.876 197 P HA 0.141 nan 4.420 nan 0.000 0.275 197 P C -0.286 177.004 177.300 -0.016 0.000 1.228 197 P CA -0.043 62.996 63.100 -0.103 0.000 0.786 197 P CB 0.666 32.293 31.700 -0.120 0.000 0.927 198 Q N 1.551 121.344 119.800 -0.012 0.000 2.260 198 Q HA 0.512 4.852 4.340 0.000 0.000 0.238 198 Q C 0.392 176.373 176.000 -0.031 0.000 0.948 198 Q CA -0.515 55.299 55.803 0.018 0.000 0.895 198 Q CB 1.281 30.014 28.738 -0.009 0.000 1.218 198 Q HN 0.541 nan 8.270 nan 0.000 0.470 199 I N -2.302 118.246 120.570 -0.037 0.000 2.689 199 I HA 0.444 4.614 4.170 0.000 0.000 0.299 199 I C -0.726 175.319 176.117 -0.120 0.000 1.059 199 I CA -1.213 60.015 61.300 -0.119 0.000 1.055 199 I CB 2.050 39.923 38.000 -0.212 0.000 1.243 199 I HN 0.156 nan 8.210 nan 0.000 0.425 200 D N 4.546 124.860 120.400 -0.144 0.000 2.458 200 D HA 0.068 4.708 4.640 0.000 0.000 0.243 200 D C 0.292 176.425 176.300 -0.278 0.000 1.146 200 D CA 0.758 54.654 54.000 -0.173 0.000 0.877 200 D CB 0.264 40.974 40.800 -0.150 0.000 1.176 200 D HN 0.699 nan 8.370 nan 0.000 0.461 201 N N 0.693 119.185 118.700 -0.346 0.000 2.741 201 N HA -0.153 4.588 4.740 0.000 0.000 0.250 201 N C 0.212 175.472 175.510 -0.416 0.000 1.115 201 N CA 1.368 54.057 53.050 -0.602 0.000 0.724 201 N CB -1.052 36.614 38.487 -1.367 0.000 1.090 201 N HN 0.627 nan 8.380 nan 0.000 0.558 202 G N -0.567 108.108 108.800 -0.209 0.000 2.682 202 G HA2 0.771 4.731 3.960 0.000 0.000 0.290 202 G HA3 0.771 4.731 3.960 0.000 0.000 0.290 202 G C -0.565 174.323 174.900 -0.020 0.000 1.425 202 G CA -0.526 44.520 45.100 -0.090 0.000 0.807 202 G HN 0.267 nan 8.290 nan 0.000 0.482 203 I N -2.584 118.009 120.570 0.037 0.000 3.145 203 I HA 0.720 4.890 4.170 0.000 0.000 0.313 203 I C -1.024 175.117 176.117 0.040 0.000 1.122 203 I CA -1.590 59.731 61.300 0.035 0.000 0.987 203 I CB 2.413 40.418 38.000 0.008 0.000 1.236 203 I HN 0.347 nan 8.210 nan 0.000 0.453 204 I N 2.155 122.689 120.570 -0.061 0.000 2.331 204 I HA 0.225 4.395 4.170 0.000 0.000 0.292 204 I C -0.133 175.914 176.117 -0.116 0.000 0.998 204 I CA -0.397 60.764 61.300 -0.231 0.000 1.267 204 I CB 1.452 39.282 38.000 -0.282 0.000 1.386 204 I HN 0.582 nan 8.210 nan 0.000 0.476 205 Q N 5.346 125.083 119.800 -0.105 0.000 2.325 205 Q HA 0.225 4.565 4.340 0.000 0.000 0.256 205 Q C 0.742 176.730 176.000 -0.021 0.000 1.142 205 Q CA -0.029 55.753 55.803 -0.036 0.000 0.902 205 Q CB 0.691 29.424 28.738 -0.008 0.000 1.350 205 Q HN 0.970 nan 8.270 nan 0.000 0.449 206 G N 2.982 111.777 108.800 -0.007 0.000 2.351 206 G HA2 -0.319 3.641 3.960 0.000 0.000 0.297 206 G HA3 -0.319 3.641 3.960 0.000 0.000 0.297 206 G C -0.159 174.760 174.900 0.031 0.000 1.054 206 G CA 0.274 45.379 45.100 0.008 0.000 1.123 206 G HN 0.704 nan 8.290 nan 0.000 0.512 207 E N -0.125 120.096 120.200 0.034 0.000 2.465 207 E HA 0.328 4.679 4.350 0.000 0.000 0.260 207 E C 1.015 177.662 176.600 0.079 0.000 0.980 207 E CA -0.123 56.339 56.400 0.103 0.000 0.927 207 E CB 0.407 30.149 29.700 0.069 0.000 0.934 207 E HN 0.550 nan 8.360 nan 0.000 0.459 208 R N 3.007 123.549 120.500 0.070 0.000 2.549 208 R HA 0.108 4.448 4.340 0.000 0.000 0.267 208 R C 0.413 176.623 176.300 -0.150 0.000 1.045 208 R CA -0.370 55.613 56.100 -0.195 0.000 1.115 208 R CB 0.656 30.622 30.300 -0.555 0.000 1.121 208 R HN 0.618 nan 8.270 nan 0.000 0.543 209 D N -0.301 120.023 120.400 -0.126 0.000 2.117 209 D HA -0.064 4.576 4.640 0.000 0.000 0.198 209 D C -0.351 176.055 176.300 0.175 0.000 0.982 209 D CA 1.457 55.469 54.000 0.020 0.000 0.828 209 D CB 0.329 41.092 40.800 -0.062 0.000 0.967 209 D HN 0.382 nan 8.370 nan 0.000 0.464 210 H N -1.627 117.226 119.070 -0.363 0.000 2.771 210 H HA 0.254 4.810 4.556 0.000 0.000 0.361 210 H C -1.182 173.936 175.328 -0.350 0.000 1.108 210 H CA -0.867 54.950 56.048 -0.385 0.000 1.201 210 H CB 1.402 30.747 29.762 -0.696 0.000 1.681 210 H HN -0.048 nan 8.280 nan 0.000 0.534 211 Y N 0.822 121.250 120.300 0.214 0.000 2.328 211 Y HA 0.406 4.956 4.550 0.000 0.000 0.336 211 Y C 0.709 176.739 175.900 0.217 0.000 0.960 211 Y CA -0.597 57.647 58.100 0.239 0.000 1.134 211 Y CB 1.978 40.632 38.460 0.323 0.000 1.166 211 Y HN 0.733 nan 8.280 nan 0.000 0.464 212 G N 0.878 109.857 108.800 0.297 0.000 2.552 212 G HA2 0.198 4.158 3.960 0.000 0.000 0.318 212 G HA3 0.198 4.158 3.960 0.000 0.000 0.318 212 G C -1.481 173.484 174.900 0.108 0.000 1.240 212 G CA -0.743 44.444 45.100 0.146 0.000 1.002 212 G HN 0.543 nan 8.290 nan 0.000 0.493 213 Y N 0.941 121.193 120.300 -0.080 0.000 2.916 213 Y HA -0.001 4.549 4.550 0.000 0.000 0.344 213 Y C 1.538 177.457 175.900 0.032 0.000 1.282 213 Y CA 0.586 58.657 58.100 -0.049 0.000 1.604 213 Y CB 0.262 38.676 38.460 -0.076 0.000 1.207 213 Y HN 0.646 nan 8.280 nan 0.000 0.561 214 R N 1.410 121.700 120.500 -0.351 0.000 3.922 214 R HA -0.273 4.067 4.340 0.000 0.000 0.447 214 R C -0.179 176.105 176.300 -0.027 0.000 1.035 214 R CA 1.280 57.198 56.100 -0.302 0.000 1.289 214 R CB -1.636 28.290 30.300 -0.624 0.000 1.906 214 R HN 0.876 nan 8.270 nan 0.000 0.540 215 Q N 1.012 120.865 119.800 0.088 0.000 2.352 215 Q HA 0.301 4.641 4.340 0.000 0.000 0.260 215 Q C 0.523 176.731 176.000 0.347 0.000 0.976 215 Q CA 0.581 56.516 55.803 0.221 0.000 0.881 215 Q CB 1.087 30.012 28.738 0.311 0.000 1.235 215 Q HN 0.363 nan 8.270 nan 0.000 0.419 216 S N 0.156 116.047 115.700 0.320 0.000 2.607 216 S HA 0.690 5.160 4.470 0.000 0.000 0.303 216 S C -0.656 174.057 174.600 0.189 0.000 1.086 216 S CA -0.923 57.454 58.200 0.296 0.000 0.995 216 S CB 1.930 65.253 63.200 0.205 0.000 1.084 216 S HN 0.473 nan 8.310 nan 0.000 0.507 217 V N 0.853 120.759 119.914 -0.012 0.000 2.483 217 V HA 0.722 4.843 4.120 0.000 0.000 0.297 217 V C -0.767 175.165 176.094 -0.270 0.000 1.027 217 V CA -0.138 62.003 62.300 -0.265 0.000 0.855 217 V CB 1.305 32.686 31.823 -0.737 0.000 0.995 217 V HN 1.016 nan 8.190 nan 0.000 0.424 218 T N 7.037 121.465 114.554 -0.210 0.000 2.795 218 T HA 0.631 4.981 4.350 0.000 0.000 0.282 218 T C -0.898 173.690 174.700 -0.187 0.000 0.980 218 T CA 0.142 62.196 62.100 -0.076 0.000 1.012 218 T CB 0.859 69.732 68.868 0.009 0.000 0.936 218 T HN 0.671 nan 8.240 nan 0.000 0.457 219 Y N 0.906 121.261 120.300 0.092 0.000 2.453 219 Y HA 0.657 5.207 4.550 0.000 0.000 0.326 219 Y C 0.369 176.290 175.900 0.035 0.000 1.186 219 Y CA -0.946 57.159 58.100 0.008 0.000 1.200 219 Y CB 1.480 39.894 38.460 -0.077 0.000 1.247 219 Y HN 0.759 nan 8.280 nan 0.000 0.482 220 A N 0.742 123.656 122.820 0.157 0.000 2.488 220 A HA 0.632 4.952 4.320 0.000 0.000 0.298 220 A C -1.425 176.185 177.584 0.043 0.000 1.044 220 A CA -0.683 51.407 52.037 0.087 0.000 0.693 220 A CB 0.381 19.448 19.000 0.111 0.000 1.272 220 A HN 0.807 nan 8.150 nan 0.000 0.402 221 c N 1.954 120.565 118.600 0.018 0.000 2.466 221 c HA 0.428 4.999 4.570 0.000 0.000 0.379 221 c C 0.699 174.835 174.090 0.076 0.000 1.251 221 c CA -0.740 55.606 56.329 0.029 0.000 2.263 221 c CB 0.241 42.786 42.510 0.059 0.000 2.511 221 c HN 0.879 nan 8.230 nan 0.000 0.573 222 N N 1.698 120.445 118.700 0.078 0.000 2.444 222 N HA 0.074 4.814 4.740 0.000 0.000 0.255 222 N C 0.006 175.682 175.510 0.278 0.000 1.255 222 N CA -0.028 53.109 53.050 0.146 0.000 0.933 222 N CB 0.389 38.933 38.487 0.095 0.000 1.143 222 N HN 0.581 nan 8.380 nan 0.000 0.453 223 K N 0.505 121.015 120.400 0.184 0.000 2.504 223 K HA -0.029 4.291 4.320 0.000 0.000 0.278 223 K C 0.760 177.414 176.600 0.091 0.000 1.025 223 K CA 1.051 57.410 56.287 0.119 0.000 1.093 223 K CB -0.257 32.286 32.500 0.071 0.000 0.873 223 K HN 0.794 nan 8.250 nan 0.000 0.483 224 G N 3.577 112.360 108.800 -0.029 0.000 2.176 224 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 224 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 224 G C -0.325 174.282 174.900 -0.488 0.000 0.986 224 G CA -0.239 44.709 45.100 -0.253 0.000 0.643 224 G HN 0.521 nan 8.290 nan 0.000 0.522 225 F N 1.382 121.324 119.950 -0.014 0.000 2.508 225 F HA 0.689 5.216 4.527 -0.000 0.000 0.325 225 F C 0.860 176.644 175.800 -0.026 0.000 1.090 225 F CA -0.349 57.638 58.000 -0.021 0.000 0.945 225 F CB 2.179 41.165 39.000 -0.024 0.000 1.156 225 F HN 0.002 nan 8.300 nan 0.000 0.463 229 G N 4.622 113.390 108.800 -0.054 0.000 2.315 229 G HA2 0.014 3.974 3.960 0.000 0.000 0.296 229 G HA3 0.014 3.974 3.960 0.000 0.000 0.296 229 G C -1.373 173.509 174.900 -0.031 0.000 1.289 229 G CA -0.947 44.122 45.100 -0.053 0.000 0.996 229 G HN 0.399 nan 8.290 nan 0.000 0.487 230 E N 0.197 120.389 120.200 -0.013 0.000 2.324 230 E HA 0.116 4.466 4.350 0.000 0.000 0.271 230 E C 0.919 177.569 176.600 0.083 0.000 1.028 230 E CA -0.509 55.922 56.400 0.052 0.000 0.890 230 E CB 0.896 30.637 29.700 0.069 0.000 1.004 230 E HN 0.572 nan 8.360 nan 0.000 0.431 231 H N 1.680 120.789 119.070 0.065 0.000 2.518 231 H HA -0.075 4.481 4.556 -0.000 0.000 0.289 231 H C 0.323 175.744 175.328 0.155 0.000 1.051 231 H CA 1.064 57.168 56.048 0.093 0.000 1.280 231 H CB 0.546 30.348 29.762 0.067 0.000 1.380 231 H HN 0.463 nan 8.280 nan 0.000 0.566 232 S N -0.744 115.138 115.700 0.304 0.000 2.565 232 S HA 0.540 5.010 4.470 0.000 0.000 0.269 232 S C -0.608 174.129 174.600 0.229 0.000 1.153 232 S CA -0.843 57.512 58.200 0.259 0.000 0.835 232 S CB 1.858 65.162 63.200 0.172 0.000 1.122 232 S HN 0.258 nan 8.310 nan 0.000 0.462 233 I N -0.743 119.948 120.570 0.202 0.000 3.042 233 I HA 0.913 5.083 4.170 0.000 0.000 0.310 233 I C -1.300 175.029 176.117 0.352 0.000 1.117 233 I CA -1.521 59.905 61.300 0.210 0.000 1.003 233 I CB 1.965 40.032 38.000 0.113 0.000 1.228 233 I HN 0.925 nan 8.210 nan 0.000 0.443 234 Y N 1.736 122.236 120.300 0.333 0.000 2.605 234 Y HA 0.688 5.238 4.550 -0.000 0.000 0.343 234 Y C -0.692 175.348 175.900 0.232 0.000 1.036 234 Y CA -1.699 56.590 58.100 0.314 0.000 1.065 234 Y CB 0.905 39.432 38.460 0.112 0.000 1.288 234 Y HN 0.835 nan 8.280 nan 0.000 0.481 235 c N 3.710 122.344 118.600 0.058 0.000 2.464 235 c HA 0.608 5.178 4.570 0.000 0.000 0.370 235 c C 0.607 174.659 174.090 -0.063 0.000 1.267 235 c CA 0.374 56.478 56.329 -0.374 0.000 1.781 235 c CB -1.511 40.730 42.510 -0.449 0.000 2.431 235 c HN 0.954 nan 8.230 nan 0.000 0.556 236 T N 3.521 117.999 114.554 -0.126 0.000 2.907 236 T HA 0.681 5.031 4.350 0.000 0.000 0.284 236 T C -0.721 174.019 174.700 0.067 0.000 1.004 236 T CA -0.634 61.513 62.100 0.078 0.000 1.063 236 T CB 1.401 70.270 68.868 0.002 0.000 0.992 236 T HN 0.556 nan 8.240 nan 0.000 0.483 237 V N 3.235 123.240 119.914 0.152 0.000 2.482 237 V HA 0.528 4.648 4.120 0.000 0.000 0.295 237 V C -0.966 175.077 176.094 -0.085 0.000 1.026 237 V CA -0.855 61.425 62.300 -0.034 0.000 0.856 237 V CB 1.446 33.180 31.823 -0.147 0.000 1.001 237 V HN 1.049 nan 8.190 nan 0.000 0.424 238 N N 3.477 122.133 118.700 -0.073 0.000 2.235 238 N HA 0.487 5.227 4.740 0.000 0.000 0.293 238 N C -0.190 175.278 175.510 -0.069 0.000 1.083 238 N CA -0.856 52.154 53.050 -0.066 0.000 0.801 238 N CB 1.377 39.844 38.487 -0.033 0.000 1.559 238 N HN 0.539 nan 8.380 nan 0.000 0.472 239 N N 1.986 120.644 118.700 -0.070 0.000 2.716 239 N HA -0.204 4.536 4.740 0.000 0.000 0.250 239 N C -0.918 174.545 175.510 -0.079 0.000 1.033 239 N CA 1.097 54.107 53.050 -0.066 0.000 0.727 239 N CB -0.702 37.756 38.487 -0.048 0.000 0.950 239 N HN 0.788 nan 8.380 nan 0.000 0.541 240 D N -1.603 118.736 120.400 -0.101 0.000 3.079 240 D HA -0.205 4.435 4.640 0.000 0.000 0.214 240 D C 0.110 176.352 176.300 -0.097 0.000 1.145 240 D CA 1.551 55.483 54.000 -0.115 0.000 0.958 240 D CB -0.897 39.828 40.800 -0.125 0.000 1.117 240 D HN 0.774 nan 8.370 nan 0.000 0.416 241 E N -0.335 119.815 120.200 -0.084 0.000 2.199 241 E HA 0.572 4.922 4.350 0.000 0.000 0.269 241 E C 0.307 176.855 176.600 -0.086 0.000 0.899 241 E CA -0.621 55.737 56.400 -0.070 0.000 0.772 241 E CB 1.316 30.987 29.700 -0.049 0.000 1.155 241 E HN 0.126 nan 8.360 nan 0.000 0.408 242 G N 2.593 111.335 108.800 -0.096 0.000 2.448 242 G HA2 0.401 4.361 3.960 0.000 0.000 0.285 242 G HA3 0.401 4.361 3.960 0.000 0.000 0.285 242 G C -0.849 173.943 174.900 -0.180 0.000 1.176 242 G CA -0.110 44.901 45.100 -0.148 0.000 0.852 242 G HN 0.512 nan 8.290 nan 0.000 0.530 243 E N 0.561 120.604 120.200 -0.262 0.000 2.388 243 E HA 0.122 4.472 4.350 0.000 0.000 0.289 243 E C -1.303 175.099 176.600 -0.330 0.000 0.944 243 E CA -0.785 55.473 56.400 -0.237 0.000 0.792 243 E CB 1.454 31.097 29.700 -0.094 0.000 1.239 243 E HN 0.501 nan 8.360 nan 0.000 0.412 244 W N 2.345 123.605 121.300 -0.067 0.000 2.170 244 W HA -0.007 4.653 4.660 -0.000 0.000 0.342 244 W C 1.932 178.328 176.519 -0.205 0.000 1.294 244 W CA 0.496 57.763 57.345 -0.130 0.000 1.246 244 W CB 0.797 30.198 29.460 -0.099 0.000 1.156 244 W HN 0.623 nan 8.180 nan 0.000 0.572 245 S N 1.483 117.101 115.700 -0.137 0.000 2.419 245 S HA 0.154 4.624 4.470 0.000 0.000 0.235 245 S C 0.798 175.320 174.600 -0.130 0.000 1.019 245 S CA 0.710 58.686 58.200 -0.374 0.000 0.982 245 S CB -0.328 62.224 63.200 -1.081 0.000 0.789 245 S HN 0.791 nan 8.310 nan 0.000 0.490 246 G N 0.674 109.460 108.800 -0.024 0.000 2.349 246 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 246 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 246 G C -3.435 171.462 174.900 -0.004 0.000 1.380 246 G CA -0.849 44.247 45.100 -0.007 0.000 0.811 246 G HN 0.119 nan 8.290 nan 0.000 0.519 247 P HA 0.317 nan 4.420 nan 0.000 0.269 247 P C -2.489 174.721 177.300 -0.150 0.000 1.215 247 P CA -0.750 62.301 63.100 -0.082 0.000 0.780 247 P CB 0.529 32.183 31.700 -0.077 0.000 0.898 248 P HA 0.257 nan 4.420 nan 0.000 0.274 248 P C -2.274 174.756 177.300 -0.450 0.000 1.237 248 P CA -1.535 61.243 63.100 -0.537 0.000 0.793 248 P CB -0.771 30.451 31.700 -0.795 0.000 0.977 249 P HA 0.106 nan 4.420 nan 0.000 0.275 249 P C -0.446 176.679 177.300 -0.292 0.000 1.270 249 P CA 0.046 62.964 63.100 -0.304 0.000 0.791 249 P CB 0.609 32.153 31.700 -0.260 0.000 1.089 250 E N -0.987 119.102 120.200 -0.185 0.000 2.244 250 E HA 0.473 4.823 4.350 0.000 0.000 0.266 250 E C -1.497 175.040 176.600 -0.104 0.000 0.914 250 E CA -0.893 55.421 56.400 -0.144 0.000 0.794 250 E CB 1.097 30.739 29.700 -0.096 0.000 1.210 250 E HN 0.278 nan 8.360 nan 0.000 0.414 251 c N 3.324 121.870 118.600 -0.091 0.000 2.335 251 c HA 0.488 5.058 4.570 0.000 0.000 0.318 251 c C -0.223 173.918 174.090 0.086 0.000 1.150 251 c CA -0.658 55.656 56.329 -0.024 0.000 1.466 251 c CB -0.552 41.881 42.510 -0.129 0.000 2.024 251 c HN 0.709 nan 8.230 nan 0.000 0.429 252 R N 2.005 122.606 120.500 0.168 0.000 2.460 252 R HA 0.667 5.007 4.340 0.000 0.000 0.303 252 R C 0.371 176.826 176.300 0.259 0.000 0.968 252 R CA -0.059 56.163 56.100 0.204 0.000 0.889 252 R CB 1.183 31.529 30.300 0.077 0.000 1.123 252 R HN 0.807 nan 8.270 nan 0.000 0.455 253 G N 1.379 110.320 108.800 0.234 0.000 2.671 253 G HA2 0.486 4.446 3.960 0.000 0.000 0.275 253 G HA3 0.486 4.446 3.960 0.000 0.000 0.275 253 G C -0.596 174.270 174.900 -0.056 0.000 1.368 253 G CA -0.337 44.699 45.100 -0.106 0.000 1.044 253 G HN 0.971 nan 8.290 nan 0.000 0.543 254 C N 0.000 119.238 119.300 -0.103 0.000 2.653 254 C HA 0.000 4.460 4.460 0.000 0.000 0.325 254 C CA 0.000 58.898 59.018 -0.200 0.000 1.963 254 C CB 0.000 27.593 27.740 -0.244 0.000 2.134 254 C HN 0.000 nan 8.230 nan 0.000 0.568