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 1nl6_1_B DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.039 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 P HA 0.194 nan 4.420 nan 0.000 0.260 2 P C -0.516 176.761 177.300 -0.037 0.000 1.172 2 P CA 0.300 63.377 63.100 -0.037 0.000 0.760 2 P CB 0.489 32.164 31.700 -0.042 0.000 0.773 3 D N 2.387 122.784 120.400 -0.005 0.000 2.482 3 D HA 0.163 4.803 4.640 0.000 0.000 0.244 3 D C -0.518 175.848 176.300 0.109 0.000 1.242 3 D CA 0.291 54.320 54.000 0.049 0.000 1.097 3 D CB -0.605 40.231 40.800 0.061 0.000 1.109 3 D HN 0.371 nan 8.370 nan 0.000 0.510 4 S N 0.653 116.324 115.700 -0.048 0.000 2.565 4 S HA 0.579 5.049 4.470 0.000 0.000 0.274 4 S C -1.325 172.993 174.600 -0.471 0.000 1.144 4 S CA -0.946 57.100 58.200 -0.256 0.000 0.849 4 S CB 1.843 64.958 63.200 -0.143 0.000 1.103 4 S HN 0.192 nan 8.310 nan 0.000 0.455 5 V N 0.935 120.412 119.914 -0.729 0.000 3.000 5 V HA 0.748 4.868 4.120 0.000 0.000 0.300 5 V C -2.265 173.570 176.094 -0.431 0.000 1.251 5 V CA -0.389 61.577 62.300 -0.557 0.000 0.972 5 V CB 2.252 33.696 31.823 -0.632 0.000 1.065 5 V HN 1.197 nan 8.190 nan 0.000 0.431 6 D N 3.885 124.084 120.400 -0.335 0.000 2.408 6 D HA 0.347 4.987 4.640 0.000 0.000 0.261 6 D C 0.201 176.385 176.300 -0.195 0.000 1.190 6 D CA -0.251 53.642 54.000 -0.178 0.000 0.910 6 D CB 0.762 41.492 40.800 -0.116 0.000 1.097 6 D HN 0.509 nan 8.370 nan 0.000 0.522 7 Y N 1.743 121.966 120.300 -0.129 0.000 2.639 7 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 7 Y C 2.125 178.005 175.900 -0.033 0.000 1.155 7 Y CA 0.895 58.905 58.100 -0.149 0.000 1.379 7 Y CB -0.019 38.352 38.460 -0.149 0.000 0.967 7 Y HN 0.345 nan 8.280 nan 0.000 0.569 8 R N -0.136 120.415 120.500 0.085 0.000 2.115 8 R HA -0.122 4.218 4.340 0.000 0.000 0.226 8 R C 1.984 178.307 176.300 0.038 0.000 1.100 8 R CA 1.254 57.398 56.100 0.074 0.000 0.980 8 R CB -0.086 30.201 30.300 -0.021 0.000 0.875 8 R HN 0.325 nan 8.270 nan 0.000 0.445 9 K N 0.340 120.723 120.400 -0.027 0.000 2.103 9 K HA -0.029 4.291 4.320 0.000 0.000 0.204 9 K C 1.783 178.374 176.600 -0.015 0.000 1.052 9 K CA 0.778 57.042 56.287 -0.039 0.000 0.945 9 K CB 0.137 32.584 32.500 -0.088 0.000 0.722 9 K HN -0.059 nan 8.250 nan 0.000 0.443 10 K N -0.257 120.112 120.400 -0.051 0.000 2.360 10 K HA -0.058 4.262 4.320 0.000 0.000 0.201 10 K C 1.247 178.000 176.600 0.254 0.000 1.046 10 K CA 1.177 57.469 56.287 0.008 0.000 0.945 10 K CB 0.055 32.400 32.500 -0.258 0.000 0.750 10 K HN 0.480 nan 8.250 nan 0.000 0.464 11 G N 0.521 109.469 108.800 0.247 0.000 2.157 11 G HA2 -0.262 3.698 3.960 0.000 0.000 0.239 11 G HA3 -0.262 3.698 3.960 0.000 0.000 0.239 11 G C 0.433 175.531 174.900 0.330 0.000 0.982 11 G CA 0.040 45.289 45.100 0.247 0.000 0.650 11 G HN 0.237 nan 8.290 nan 0.000 0.527 12 Y N 0.092 120.469 120.300 0.127 0.000 2.578 12 Y HA 0.372 4.922 4.550 0.000 0.000 0.297 12 Y C 1.656 177.614 175.900 0.096 0.000 1.176 12 Y CA 0.298 58.468 58.100 0.118 0.000 1.315 12 Y CB 0.180 38.738 38.460 0.164 0.000 1.031 12 Y HN 0.683 nan 8.280 nan 0.000 0.524 13 V N -1.780 118.287 119.914 0.256 0.000 2.540 13 V HA 0.691 4.811 4.120 0.000 0.000 0.302 13 V C 0.070 176.258 176.094 0.157 0.000 1.035 13 V CA -0.832 61.587 62.300 0.198 0.000 0.873 13 V CB 1.273 33.243 31.823 0.245 0.000 0.992 13 V HN 0.120 nan 8.190 nan 0.000 0.428 14 T N 2.976 117.603 114.554 0.122 0.000 2.847 14 T HA 0.636 4.986 4.350 0.000 0.000 0.279 14 T C -2.367 172.403 174.700 0.117 0.000 0.984 14 T CA -1.585 60.574 62.100 0.098 0.000 0.988 14 T CB 0.785 69.692 68.868 0.064 0.000 1.040 14 T HN 0.697 nan 8.240 nan 0.000 0.528 15 P HA 0.113 nan 4.420 nan 0.000 0.270 15 P C -0.445 176.911 177.300 0.093 0.000 1.216 15 P CA -0.451 62.717 63.100 0.113 0.000 0.788 15 P CB 0.219 31.972 31.700 0.089 0.000 0.883 16 V N 2.879 122.845 119.914 0.087 0.000 2.614 16 V HA 0.088 4.208 4.120 0.000 0.000 0.291 16 V C 0.731 176.830 176.094 0.007 0.000 1.049 16 V CA 0.385 62.689 62.300 0.005 0.000 1.038 16 V CB 0.329 32.143 31.823 -0.016 0.000 0.980 16 V HN 0.452 nan 8.190 nan 0.000 0.481 17 K N 3.264 123.642 120.400 -0.037 0.000 2.258 17 K HA 0.480 4.800 4.320 0.000 0.000 0.236 17 K C -0.567 175.906 176.600 -0.212 0.000 1.008 17 K CA -0.994 55.264 56.287 -0.048 0.000 0.869 17 K CB 1.320 33.892 32.500 0.119 0.000 1.171 17 K HN 0.584 nan 8.250 nan 0.000 0.447 18 N N 1.086 119.668 118.700 -0.196 0.000 2.448 18 N HA 0.035 4.775 4.740 0.000 0.000 0.279 18 N C 0.392 175.764 175.510 -0.230 0.000 1.025 18 N CA -0.290 52.649 53.050 -0.185 0.000 0.898 18 N CB 1.098 39.574 38.487 -0.019 0.000 1.303 18 N HN 0.497 nan 8.380 nan 0.000 0.495 19 Q N 2.607 122.173 119.800 -0.391 0.000 2.488 19 Q HA 0.150 4.490 4.340 0.000 0.000 0.211 19 Q C 0.970 177.089 176.000 0.198 0.000 0.967 19 Q CA 0.430 56.136 55.803 -0.162 0.000 0.926 19 Q CB -0.112 28.458 28.738 -0.281 0.000 0.992 19 Q HN 0.696 nan 8.270 nan 0.000 0.506 20 G N 1.687 110.538 108.800 0.086 0.000 2.575 20 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 20 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 20 G C -0.452 174.458 174.900 0.016 0.000 1.264 20 G CA 0.043 45.179 45.100 0.060 0.000 0.935 20 G HN 0.373 nan 8.290 nan 0.000 0.568 21 Q N 0.019 119.819 119.800 0.001 0.000 3.223 21 Q HA 0.411 4.751 4.340 0.000 0.000 0.299 21 Q C 0.272 176.273 176.000 0.002 0.000 1.385 21 Q CA 0.628 56.420 55.803 -0.018 0.000 0.942 21 Q CB -0.464 28.259 28.738 -0.025 0.000 1.748 21 Q HN 0.961 nan 8.270 nan 0.000 0.523 22 c N -1.307 117.313 118.600 0.032 0.000 2.985 22 c HA 0.675 5.245 4.570 0.000 0.000 0.332 22 c C 0.898 175.045 174.090 0.095 0.000 1.164 22 c CA -0.573 55.797 56.329 0.069 0.000 1.347 22 c CB 1.628 44.201 42.510 0.106 0.000 1.764 22 c HN 0.675 nan 8.230 nan 0.000 0.489 23 G N 3.062 111.927 108.800 0.108 0.000 3.574 23 G HA2 0.300 4.260 3.960 0.000 0.000 0.262 23 G HA3 0.300 4.260 3.960 0.000 0.000 0.262 23 G C 0.680 175.707 174.900 0.212 0.000 1.231 23 G CA 0.462 45.646 45.100 0.141 0.000 1.608 23 G HN 1.296 nan 8.290 nan 0.000 0.628 24 S N -0.915 114.877 115.700 0.152 0.000 2.596 24 S HA 0.029 4.499 4.470 0.000 0.000 0.248 24 S C 1.833 176.393 174.600 -0.066 0.000 1.162 24 S CA -0.064 58.123 58.200 -0.021 0.000 1.185 24 S CB -0.882 62.372 63.200 0.090 0.000 0.833 24 S HN 0.606 nan 8.310 nan 0.000 0.472 25 C N -0.190 119.137 119.300 0.044 0.000 2.446 25 C HA 0.104 4.565 4.460 0.000 0.000 0.279 25 C C 2.546 177.493 174.990 -0.072 0.000 1.366 25 C CA -0.056 58.953 59.018 -0.014 0.000 1.763 25 C CB -1.861 25.914 27.740 0.058 0.000 1.929 25 C HN 0.923 nan 8.230 nan 0.000 0.509 26 W N 2.482 123.742 121.300 -0.068 0.000 2.388 26 W HA 0.097 4.758 4.660 0.000 0.000 0.294 26 W C 2.133 178.573 176.519 -0.132 0.000 1.212 26 W CA 1.099 58.360 57.345 -0.141 0.000 1.271 26 W CB -1.399 27.952 29.460 -0.181 0.000 1.126 26 W HN 0.394 nan 8.180 nan 0.000 0.535 27 A N 0.632 122.730 122.820 -1.204 0.000 1.969 27 A HA -0.070 4.251 4.320 0.000 0.000 0.218 27 A C 1.806 179.005 177.584 -0.641 0.000 1.169 27 A CA 1.332 52.663 52.037 -1.176 0.000 0.635 27 A CB -1.200 16.933 19.000 -1.445 0.000 0.810 27 A HN 0.247 nan 8.150 nan 0.000 0.445 28 F N -0.694 118.972 119.950 -0.473 0.000 2.270 28 F HA -0.004 4.523 4.527 0.000 0.000 0.295 28 F C 2.853 178.510 175.800 -0.237 0.000 1.087 28 F CA 1.148 58.945 58.000 -0.338 0.000 1.365 28 F CB -0.530 38.268 39.000 -0.337 0.000 1.056 28 F HN 0.217 nan 8.300 nan 0.000 0.506 29 S N -0.538 115.128 115.700 -0.057 0.000 2.359 29 S HA -0.192 4.278 4.470 0.000 0.000 0.224 29 S C 2.390 176.990 174.600 -0.000 0.000 1.035 29 S CA 1.882 60.047 58.200 -0.059 0.000 1.018 29 S CB -0.473 62.670 63.200 -0.095 0.000 0.876 29 S HN 0.300 nan 8.310 nan 0.000 0.448 30 S N 0.521 116.183 115.700 -0.063 0.000 2.343 30 S HA -0.077 4.393 4.470 0.000 0.000 0.219 30 S C 1.928 176.603 174.600 0.127 0.000 1.033 30 S CA 1.374 59.569 58.200 -0.010 0.000 1.014 30 S CB -0.722 62.314 63.200 -0.273 0.000 0.915 30 S HN 0.393 nan 8.310 nan 0.000 0.435 31 V N 1.747 121.627 119.914 -0.056 0.000 2.220 31 V HA -0.266 3.854 4.120 0.000 0.000 0.250 31 V C 2.598 178.698 176.094 0.010 0.000 1.056 31 V CA 2.206 64.468 62.300 -0.064 0.000 1.016 31 V CB -1.529 30.148 31.823 -0.244 0.000 0.639 31 V HN 0.635 nan 8.190 nan 0.000 0.446 32 G N -1.320 107.481 108.800 0.001 0.000 2.527 32 G HA2 -0.128 3.832 3.960 0.000 0.000 0.219 32 G HA3 -0.128 3.832 3.960 0.000 0.000 0.219 32 G C 1.544 176.487 174.900 0.071 0.000 1.117 32 G CA 1.068 46.190 45.100 0.036 0.000 0.759 32 G HN 0.686 nan 8.290 nan 0.000 0.556 33 A N 0.050 122.943 122.820 0.121 0.000 1.943 33 A HA 0.342 4.662 4.320 0.000 0.000 0.213 33 A C 2.320 179.954 177.584 0.084 0.000 1.181 33 A CA 0.573 52.691 52.037 0.136 0.000 0.653 33 A CB -0.131 19.035 19.000 0.277 0.000 0.833 33 A HN 0.323 nan 8.150 nan 0.000 0.451 34 L N -0.492 120.799 121.223 0.114 0.000 2.095 34 L HA -0.118 4.222 4.340 0.000 0.000 0.204 34 L C 2.445 179.331 176.870 0.027 0.000 1.080 34 L CA 1.239 56.118 54.840 0.065 0.000 0.759 34 L CB -0.623 41.501 42.059 0.107 0.000 0.914 34 L HN 0.418 nan 8.230 nan 0.000 0.439 35 E N 0.367 120.584 120.200 0.028 0.000 2.130 35 E HA -0.212 4.138 4.350 0.000 0.000 0.196 35 E C 2.192 178.786 176.600 -0.011 0.000 0.998 35 E CA 1.188 57.592 56.400 0.007 0.000 0.806 35 E CB -0.345 29.364 29.700 0.015 0.000 0.738 35 E HN 0.595 nan 8.360 nan 0.000 0.459 36 G N 0.949 109.757 108.800 0.014 0.000 2.402 36 G HA2 -0.243 3.718 3.960 0.000 0.000 0.216 36 G HA3 -0.243 3.718 3.960 0.000 0.000 0.216 36 G C 1.561 176.433 174.900 -0.046 0.000 1.162 36 G CA 0.262 45.374 45.100 0.021 0.000 0.777 36 G HN 0.064 nan 8.290 nan 0.000 0.539 37 Q N -0.230 119.551 119.800 -0.032 0.000 2.119 37 Q HA 0.014 4.354 4.340 0.000 0.000 0.201 37 Q C 2.543 178.498 176.000 -0.074 0.000 0.972 37 Q CA 0.606 56.383 55.803 -0.043 0.000 0.847 37 Q CB -0.547 28.178 28.738 -0.023 0.000 0.903 37 Q HN 0.473 nan 8.270 nan 0.000 0.433 38 L N 1.391 122.573 121.223 -0.068 0.000 2.083 38 L HA -0.130 4.210 4.340 0.000 0.000 0.209 38 L C 2.096 178.892 176.870 -0.123 0.000 1.083 38 L CA 1.854 56.653 54.840 -0.068 0.000 0.752 38 L CB -0.412 41.623 42.059 -0.040 0.000 0.899 38 L HN -0.017 nan 8.230 nan 0.000 0.433 39 K N 0.029 120.303 120.400 -0.210 0.000 2.217 39 K HA -0.189 4.132 4.320 0.000 0.000 0.202 39 K C 2.159 178.503 176.600 -0.427 0.000 1.051 39 K CA 1.197 57.287 56.287 -0.328 0.000 0.952 39 K CB 0.006 32.234 32.500 -0.454 0.000 0.736 39 K HN 0.446 nan 8.250 nan 0.000 0.453 40 K N 0.517 120.672 120.400 -0.408 0.000 2.031 40 K HA -0.060 4.261 4.320 0.000 0.000 0.205 40 K C 1.492 178.043 176.600 -0.082 0.000 1.049 40 K CA 0.956 57.115 56.287 -0.213 0.000 0.939 40 K CB 0.161 32.659 32.500 -0.003 0.000 0.717 40 K HN -0.113 nan 8.250 nan 0.000 0.438 41 K N 0.086 120.443 120.400 -0.071 0.000 2.486 41 K HA -0.021 4.299 4.320 0.000 0.000 0.194 41 K C 1.379 177.957 176.600 -0.037 0.000 1.033 41 K CA 1.249 57.514 56.287 -0.036 0.000 1.004 41 K CB 0.556 33.041 32.500 -0.025 0.000 0.798 41 K HN 0.469 nan 8.250 nan 0.000 0.495 42 T N -5.916 108.603 114.554 -0.058 0.000 3.252 42 T HA 0.228 4.578 4.350 0.000 0.000 0.295 42 T C 1.179 175.849 174.700 -0.050 0.000 0.897 42 T CA 0.518 62.592 62.100 -0.042 0.000 0.905 42 T CB 0.332 69.179 68.868 -0.034 0.000 1.202 42 T HN 0.174 nan 8.240 nan 0.000 0.592 43 G N 1.489 110.241 108.800 -0.081 0.000 2.168 43 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 43 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 43 G C -0.106 174.751 174.900 -0.071 0.000 0.977 43 G CA 0.612 45.666 45.100 -0.077 0.000 0.659 43 G HN 0.764 nan 8.290 nan 0.000 0.533 44 K N -0.604 119.751 120.400 -0.074 0.000 2.182 44 K HA 0.714 5.034 4.320 0.000 0.000 0.262 44 K C -0.489 176.073 176.600 -0.063 0.000 0.957 44 K CA -0.908 55.348 56.287 -0.051 0.000 0.842 44 K CB 1.627 34.108 32.500 -0.031 0.000 1.099 44 K HN 0.085 nan 8.250 nan 0.000 0.438 45 L N 4.800 126.001 121.223 -0.037 0.000 2.276 45 L HA 0.478 4.818 4.340 0.000 0.000 0.286 45 L C -1.636 175.231 176.870 -0.005 0.000 1.024 45 L CA -0.525 54.300 54.840 -0.024 0.000 0.826 45 L CB 0.704 42.764 42.059 0.002 0.000 1.211 45 L HN 0.496 nan 8.230 nan 0.000 0.422 46 L N 4.438 125.658 121.223 -0.005 0.000 2.333 46 L HA 0.532 4.872 4.340 0.000 0.000 0.263 46 L C -0.475 176.399 176.870 0.007 0.000 1.014 46 L CA -0.392 54.451 54.840 0.004 0.000 0.820 46 L CB 2.383 44.443 42.059 0.002 0.000 1.352 46 L HN 0.579 nan 8.230 nan 0.000 0.421 47 N N 2.263 120.969 118.700 0.009 0.000 2.426 47 N HA 0.517 5.258 4.740 0.000 0.000 0.257 47 N C -1.153 174.349 175.510 -0.013 0.000 1.002 47 N CA -0.455 52.594 53.050 -0.000 0.000 0.942 47 N CB 0.833 39.326 38.487 0.010 0.000 1.112 47 N HN 0.366 nan 8.380 nan 0.000 0.499 48 L N 1.064 122.264 121.223 -0.037 0.000 2.379 48 L HA 0.296 4.636 4.340 0.000 0.000 0.269 48 L C 0.858 177.663 176.870 -0.108 0.000 1.084 48 L CA -0.634 54.181 54.840 -0.042 0.000 0.802 48 L CB 1.332 43.372 42.059 -0.031 0.000 1.175 48 L HN 0.433 nan 8.230 nan 0.000 0.448 49 S N 3.368 119.022 115.700 -0.076 0.000 2.414 49 S HA 0.214 4.684 4.470 0.000 0.000 0.290 49 S C -1.333 173.092 174.600 -0.293 0.000 1.160 49 S CA -1.236 56.884 58.200 -0.134 0.000 1.069 49 S CB 0.571 63.763 63.200 -0.013 0.000 1.012 49 S HN 0.443 nan 8.310 nan 0.000 0.510 50 P HA -0.041 nan 4.420 nan 0.000 0.227 50 P C 1.143 178.180 177.300 -0.438 0.000 1.161 50 P CA 0.486 63.178 63.100 -0.681 0.000 0.788 50 P CB 0.260 31.100 31.700 -1.433 0.000 0.822 51 Q N 1.118 120.785 119.800 -0.222 0.000 2.226 51 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 51 Q C 2.128 177.782 176.000 -0.576 0.000 0.975 51 Q CA 1.642 57.337 55.803 -0.180 0.000 0.866 51 Q CB -1.190 27.532 28.738 -0.028 0.000 0.915 51 Q HN 0.275 nan 8.270 nan 0.000 0.440 52 N N -1.278 116.965 118.700 -0.762 0.000 2.084 52 N HA -0.135 4.605 4.740 0.000 0.000 0.190 52 N C 1.459 176.704 175.510 -0.442 0.000 1.030 52 N CA 1.150 53.719 53.050 -0.802 0.000 0.849 52 N CB -0.023 38.259 38.487 -0.341 0.000 1.012 52 N HN 0.271 nan 8.380 nan 0.000 0.423 53 L N 0.064 121.065 121.223 -0.370 0.000 2.109 53 L HA -0.075 4.265 4.340 0.000 0.000 0.207 53 L C 2.267 179.046 176.870 -0.151 0.000 1.086 53 L CA 0.455 55.112 54.840 -0.305 0.000 0.760 53 L CB -0.304 41.548 42.059 -0.346 0.000 0.910 53 L HN 0.102 nan 8.230 nan 0.000 0.437 54 V N -0.118 119.659 119.914 -0.229 0.000 2.343 54 V HA -0.270 3.850 4.120 0.000 0.000 0.247 54 V C 1.885 177.987 176.094 0.014 0.000 1.051 54 V CA 1.869 64.165 62.300 -0.006 0.000 1.036 54 V CB -0.431 31.370 31.823 -0.037 0.000 0.654 54 V HN 0.445 nan 8.190 nan 0.000 0.451 55 D N -1.294 119.054 120.400 -0.088 0.000 2.317 55 D HA -0.027 4.614 4.640 0.000 0.000 0.211 55 D C 1.608 177.876 176.300 -0.054 0.000 0.966 55 D CA 1.097 55.077 54.000 -0.033 0.000 0.876 55 D CB 0.159 40.980 40.800 0.034 0.000 0.927 55 D HN 0.517 nan 8.370 nan 0.000 0.519 56 c N -0.244 118.244 118.600 -0.188 0.000 3.757 56 c HA 0.194 4.764 4.570 0.000 0.000 0.358 56 c C 0.871 174.681 174.090 -0.466 0.000 1.484 56 c CA -0.410 55.752 56.329 -0.278 0.000 1.862 56 c CB 0.410 42.740 42.510 -0.300 0.000 2.654 56 c HN -0.071 nan 8.230 nan 0.000 0.699 57 V N 3.554 123.195 119.914 -0.454 0.000 2.326 57 V HA 0.102 4.222 4.120 0.000 0.000 0.249 57 V C 1.488 177.477 176.094 -0.175 0.000 1.114 57 V CA 0.939 63.029 62.300 -0.350 0.000 1.028 57 V CB 0.013 31.730 31.823 -0.178 0.000 1.170 57 V HN 0.653 nan 8.190 nan 0.000 0.494 58 S N 2.236 117.866 115.700 -0.116 0.000 2.555 58 S HA -0.091 4.379 4.470 0.000 0.000 0.230 58 S C 1.242 175.785 174.600 -0.096 0.000 0.978 58 S CA 0.651 58.804 58.200 -0.079 0.000 0.934 58 S CB -0.143 63.037 63.200 -0.033 0.000 0.766 58 S HN 0.758 nan 8.310 nan 0.000 0.533 59 E N 1.183 121.312 120.200 -0.119 0.000 2.435 59 E HA 0.188 4.538 4.350 0.000 0.000 0.195 59 E C 0.624 177.098 176.600 -0.210 0.000 1.029 59 E CA 0.209 56.533 56.400 -0.127 0.000 0.865 59 E CB 0.022 29.658 29.700 -0.106 0.000 0.833 59 E HN 0.709 nan 8.360 nan 0.000 0.510 60 N N -0.348 118.164 118.700 -0.313 0.000 2.725 60 N HA 0.172 4.912 4.740 0.000 0.000 0.312 60 N C -0.569 174.763 175.510 -0.297 0.000 1.295 60 N CA -0.570 52.187 53.050 -0.488 0.000 0.914 60 N CB 0.734 38.559 38.487 -1.103 0.000 1.177 60 N HN -0.160 nan 8.380 nan 0.000 0.601 61 D N -0.631 119.594 120.400 -0.293 0.000 2.891 61 D HA 0.276 4.916 4.640 0.000 0.000 0.312 61 D C 0.673 176.977 176.300 0.006 0.000 1.354 61 D CA 0.006 53.935 54.000 -0.117 0.000 0.838 61 D CB -0.310 40.421 40.800 -0.114 0.000 1.117 61 D HN 0.779 nan 8.370 nan 0.000 0.473 62 G N 0.113 108.973 108.800 0.101 0.000 2.622 62 G HA2 -0.421 3.539 3.960 0.000 0.000 0.307 62 G HA3 -0.421 3.539 3.960 0.000 0.000 0.307 62 G C 1.455 176.528 174.900 0.288 0.000 1.226 62 G CA 0.351 45.575 45.100 0.207 0.000 0.997 62 G HN 0.441 nan 8.290 nan 0.000 0.551 63 c N 1.904 120.603 118.600 0.166 0.000 2.491 63 c HA 0.341 4.912 4.570 0.000 0.000 0.277 63 c C 2.910 177.079 174.090 0.130 0.000 1.455 63 c CA 1.052 57.474 56.329 0.156 0.000 1.758 63 c CB -1.359 41.200 42.510 0.082 0.000 1.745 63 c HN 1.075 nan 8.230 nan 0.000 0.558 64 G N -0.082 108.772 108.800 0.090 0.000 2.598 64 G HA2 0.412 4.372 3.960 0.000 0.000 0.215 64 G HA3 0.412 4.372 3.960 0.000 0.000 0.215 64 G C 0.770 175.680 174.900 0.017 0.000 1.131 64 G CA 1.047 46.166 45.100 0.032 0.000 0.785 64 G HN 0.925 nan 8.290 nan 0.000 0.539 65 G N -2.508 106.347 108.800 0.092 0.000 2.555 65 G HA2 0.509 4.469 3.960 0.000 0.000 0.686 65 G HA3 0.509 4.469 3.960 0.000 0.000 0.686 65 G C -0.138 174.469 174.900 -0.487 0.000 1.275 65 G CA -0.338 44.770 45.100 0.013 0.000 0.871 65 G HN 1.589 nan 8.290 nan 0.000 0.603 66 G N -1.576 106.677 108.800 -0.910 0.000 2.430 66 G HA2 0.713 4.673 3.960 0.000 0.000 0.300 66 G HA3 0.713 4.673 3.960 0.000 0.000 0.300 66 G C -1.751 172.566 174.900 -0.972 0.000 1.330 66 G CA -0.434 43.865 45.100 -1.335 0.000 0.813 66 G HN 1.154 nan 8.290 nan 0.000 0.487 67 Y N -0.546 119.392 120.300 -0.604 0.000 2.549 67 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 67 Y C 1.575 177.307 175.900 -0.281 0.000 1.053 67 Y CA -0.853 57.060 58.100 -0.312 0.000 1.105 67 Y CB 2.152 40.449 38.460 -0.271 0.000 1.258 67 Y HN 0.402 nan 8.280 nan 0.000 0.478 68 M N -0.142 119.419 119.600 -0.066 0.000 2.132 68 M HA -0.126 4.354 4.480 0.000 0.000 0.263 68 M C 2.128 177.999 176.300 -0.716 0.000 1.065 68 M CA 2.050 57.112 55.300 -0.398 0.000 1.122 68 M CB -1.022 31.340 32.600 -0.397 0.000 1.365 68 M HN 0.882 nan 8.290 nan 0.000 0.411 69 T N -1.102 113.161 114.554 -0.485 0.000 2.580 69 T HA -0.213 4.137 4.350 0.000 0.000 0.265 69 T C 1.689 176.140 174.700 -0.416 0.000 1.063 69 T CA 2.107 63.823 62.100 -0.641 0.000 1.170 69 T CB -1.309 67.124 68.868 -0.725 0.000 0.863 69 T HN 0.479 nan 8.240 nan 0.000 0.418 70 N N 1.875 120.411 118.700 -0.274 0.000 2.322 70 N HA -0.079 4.661 4.740 0.000 0.000 0.189 70 N C 2.031 177.483 175.510 -0.097 0.000 1.012 70 N CA 0.851 53.806 53.050 -0.157 0.000 0.880 70 N CB -0.302 38.079 38.487 -0.177 0.000 0.967 70 N HN 0.655 nan 8.380 nan 0.000 0.439 71 A N 0.475 123.193 122.820 -0.170 0.000 1.861 71 A HA 0.005 4.325 4.320 0.000 0.000 0.212 71 A C 1.586 179.201 177.584 0.051 0.000 1.199 71 A CA 0.675 52.691 52.037 -0.035 0.000 0.613 71 A CB -0.538 18.415 19.000 -0.078 0.000 0.846 71 A HN 0.130 nan 8.150 nan 0.000 0.446 72 F N 0.271 120.241 119.950 0.034 0.000 2.126 72 F HA -0.164 4.363 4.527 0.000 0.000 0.299 72 F C 2.509 178.357 175.800 0.081 0.000 1.096 72 F CA 1.537 59.566 58.000 0.047 0.000 1.255 72 F CB -1.043 37.959 39.000 0.004 0.000 0.997 72 F HN 0.298 nan 8.300 nan 0.000 0.479 73 Q N -0.474 119.468 119.800 0.237 0.000 2.170 73 Q HA -0.245 4.095 4.340 0.000 0.000 0.203 73 Q C 2.128 178.205 176.000 0.128 0.000 0.976 73 Q CA 1.605 57.521 55.803 0.190 0.000 0.858 73 Q CB -0.761 28.066 28.738 0.149 0.000 0.907 73 Q HN 0.563 nan 8.270 nan 0.000 0.433 74 Y N -0.825 119.493 120.300 0.031 0.000 2.200 74 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 74 Y C 1.733 177.623 175.900 -0.015 0.000 1.137 74 Y CA 1.526 59.623 58.100 -0.006 0.000 1.163 74 Y CB -0.306 38.143 38.460 -0.018 0.000 0.988 74 Y HN -0.020 nan 8.280 nan 0.000 0.518 75 V N 1.278 121.121 119.914 -0.118 0.000 2.343 75 V HA -0.336 3.784 4.120 0.000 0.000 0.247 75 V C 2.464 178.447 176.094 -0.185 0.000 1.051 75 V CA 2.258 64.436 62.300 -0.204 0.000 1.036 75 V CB -0.903 30.963 31.823 0.072 0.000 0.654 75 V HN 0.520 nan 8.190 nan 0.000 0.451 76 Q N 0.963 120.726 119.800 -0.062 0.000 1.948 76 Q HA -0.283 4.057 4.340 0.000 0.000 0.205 76 Q C 2.311 178.253 176.000 -0.097 0.000 0.992 76 Q CA 2.427 58.206 55.803 -0.039 0.000 0.849 76 Q CB -0.219 28.538 28.738 0.031 0.000 0.918 76 Q HN 0.774 nan 8.270 nan 0.000 0.421 77 K N -0.569 119.766 120.400 -0.109 0.000 2.442 77 K HA -0.129 4.191 4.320 0.000 0.000 0.198 77 K C 1.220 177.705 176.600 -0.192 0.000 1.044 77 K CA 1.618 57.837 56.287 -0.113 0.000 0.948 77 K CB -0.080 32.378 32.500 -0.070 0.000 0.762 77 K HN 0.107 nan 8.250 nan 0.000 0.472 78 N N 0.995 119.482 118.700 -0.355 0.000 2.373 78 N HA -0.006 4.734 4.740 0.000 0.000 0.181 78 N C -0.554 174.797 175.510 -0.266 0.000 1.082 78 N CA -0.041 52.730 53.050 -0.464 0.000 0.885 78 N CB 0.306 38.169 38.487 -1.040 0.000 0.977 78 N HN 0.101 nan 8.380 nan 0.000 0.462 79 R N -0.619 119.780 120.500 -0.169 0.000 3.423 79 R HA -0.114 4.226 4.340 0.000 0.000 0.271 79 R C -0.035 176.264 176.300 -0.001 0.000 1.093 79 R CA 0.875 56.941 56.100 -0.056 0.000 0.730 79 R CB -2.479 27.813 30.300 -0.013 0.000 1.190 79 R HN 0.470 nan 8.270 nan 0.000 0.437 80 G N -0.679 108.094 108.800 -0.045 0.000 2.333 80 G HA2 0.275 4.235 3.960 0.000 0.000 0.330 80 G HA3 0.275 4.235 3.960 0.000 0.000 0.330 80 G C -1.284 173.663 174.900 0.079 0.000 1.465 80 G CA -0.461 44.687 45.100 0.080 0.000 0.996 80 G HN 0.229 nan 8.290 nan 0.000 0.655 81 I N 0.882 121.583 120.570 0.218 0.000 2.586 81 I HA 0.378 4.548 4.170 0.000 0.000 0.288 81 I C -0.878 175.414 176.117 0.290 0.000 1.147 81 I CA -0.846 60.620 61.300 0.277 0.000 1.047 81 I CB 1.589 39.688 38.000 0.165 0.000 1.244 81 I HN 0.539 nan 8.210 nan 0.000 0.429 82 D N 4.497 125.130 120.400 0.388 0.000 2.364 82 D HA 0.172 4.812 4.640 0.000 0.000 0.236 82 D C 0.133 176.523 176.300 0.149 0.000 1.221 82 D CA 0.410 54.554 54.000 0.241 0.000 0.891 82 D CB 0.877 41.869 40.800 0.320 0.000 1.190 82 D HN 0.577 nan 8.370 nan 0.000 0.449 83 S N -0.180 115.585 115.700 0.107 0.000 2.687 83 S HA 0.229 4.699 4.470 0.000 0.000 0.283 83 S C 1.055 175.702 174.600 0.080 0.000 1.170 83 S CA -0.684 57.556 58.200 0.067 0.000 1.008 83 S CB 1.827 65.054 63.200 0.046 0.000 1.026 83 S HN 0.382 nan 8.310 nan 0.000 0.541 84 E N 1.164 121.391 120.200 0.044 0.000 2.097 84 E HA -0.218 4.132 4.350 0.000 0.000 0.196 84 E C 0.991 177.643 176.600 0.086 0.000 1.000 84 E CA 2.306 58.739 56.400 0.056 0.000 0.804 84 E CB -0.765 28.951 29.700 0.027 0.000 0.740 84 E HN 0.794 nan 8.360 nan 0.000 0.454 85 D N -0.598 119.840 120.400 0.063 0.000 2.178 85 D HA -0.074 4.566 4.640 0.000 0.000 0.201 85 D C 1.638 177.969 176.300 0.051 0.000 0.980 85 D CA 1.610 55.641 54.000 0.053 0.000 0.842 85 D CB -0.218 40.603 40.800 0.035 0.000 0.948 85 D HN 0.357 nan 8.370 nan 0.000 0.472 86 A N -0.843 122.014 122.820 0.062 0.000 1.975 86 A HA -0.006 4.314 4.320 0.000 0.000 0.215 86 A C 0.336 177.958 177.584 0.063 0.000 1.170 86 A CA 0.556 52.614 52.037 0.037 0.000 0.656 86 A CB 0.029 19.044 19.000 0.026 0.000 0.821 86 A HN 0.255 nan 8.150 nan 0.000 0.449 87 Y N 0.267 120.579 120.300 0.019 0.000 2.628 87 Y HA 0.410 4.960 4.550 0.000 0.000 0.354 87 Y C -3.027 172.899 175.900 0.044 0.000 1.061 87 Y CA -3.651 54.469 58.100 0.034 0.000 1.251 87 Y CB 0.854 39.349 38.460 0.058 0.000 1.098 87 Y HN 0.065 nan 8.280 nan 0.000 0.626 88 P HA -0.022 nan 4.420 nan 0.000 0.269 88 P C -1.043 176.408 177.300 0.252 0.000 1.215 88 P CA 0.248 63.473 63.100 0.208 0.000 0.780 88 P CB 0.571 32.350 31.700 0.132 0.000 0.898 89 Y N 2.421 122.763 120.300 0.071 0.000 2.336 89 Y HA 0.231 4.781 4.550 0.000 0.000 0.335 89 Y C 1.092 177.034 175.900 0.071 0.000 1.046 89 Y CA -0.025 58.109 58.100 0.057 0.000 1.198 89 Y CB 0.471 38.977 38.460 0.076 0.000 1.182 89 Y HN 0.138 nan 8.280 nan 0.000 0.502 90 V N 1.798 121.492 119.914 -0.367 0.000 3.556 90 V HA 0.367 4.487 4.120 0.000 0.000 0.287 90 V C 1.112 176.937 176.094 -0.448 0.000 1.422 90 V CA 0.124 62.260 62.300 -0.274 0.000 1.038 90 V CB -0.038 31.706 31.823 -0.132 0.000 0.850 90 V HN 1.187 nan 8.190 nan 0.000 0.437 91 G N 1.570 109.771 108.800 -0.999 0.000 2.272 91 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 91 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 91 G C -0.078 174.645 174.900 -0.294 0.000 1.067 91 G CA 0.686 45.361 45.100 -0.709 0.000 0.902 91 G HN 1.348 nan 8.290 nan 0.000 0.500 92 Q N -1.400 118.250 119.800 -0.250 0.000 2.507 92 Q HA 0.419 4.759 4.340 0.000 0.000 0.248 92 Q C -0.607 175.354 176.000 -0.065 0.000 0.941 92 Q CA -0.952 54.786 55.803 -0.108 0.000 1.003 92 Q CB 0.861 29.550 28.738 -0.082 0.000 1.517 92 Q HN 0.347 nan 8.270 nan 0.000 0.443 93 E N 2.384 122.571 120.200 -0.021 0.000 2.608 93 E HA -0.045 4.305 4.350 0.000 0.000 0.259 93 E C -0.428 176.176 176.600 0.007 0.000 0.951 93 E CA 0.984 57.386 56.400 0.004 0.000 0.945 93 E CB 0.546 30.258 29.700 0.020 0.000 0.916 93 E HN 0.489 nan 8.360 nan 0.000 0.477 94 E N 1.127 121.342 120.200 0.025 0.000 2.442 94 E HA 0.335 4.685 4.350 0.000 0.000 0.261 94 E C -0.824 175.810 176.600 0.058 0.000 0.935 94 E CA -0.854 55.569 56.400 0.039 0.000 0.856 94 E CB 1.325 31.057 29.700 0.053 0.000 1.571 94 E HN 0.280 nan 8.360 nan 0.000 0.431 95 S N 0.385 116.124 115.700 0.065 0.000 2.592 95 S HA 0.071 4.541 4.470 0.000 0.000 0.271 95 S C -0.135 174.541 174.600 0.126 0.000 1.326 95 S CA -0.615 57.629 58.200 0.073 0.000 1.024 95 S CB 0.771 64.004 63.200 0.056 0.000 0.921 95 S HN 0.540 nan 8.310 nan 0.000 0.527 96 c N 3.879 122.556 118.600 0.129 0.000 2.627 96 c HA 0.399 4.969 4.570 0.000 0.000 0.404 96 c C 0.515 174.738 174.090 0.222 0.000 1.340 96 c CA -0.263 56.189 56.329 0.205 0.000 1.758 96 c CB -1.941 40.664 42.510 0.160 0.000 2.501 96 c HN 0.826 nan 8.230 nan 0.000 0.588 97 M N 6.958 126.741 119.600 0.305 0.000 3.004 97 M HA 0.158 4.638 4.480 0.000 0.000 0.365 97 M C -0.508 175.807 176.300 0.024 0.000 1.317 97 M CA -0.356 54.977 55.300 0.056 0.000 0.821 97 M CB 0.049 32.550 32.600 -0.164 0.000 1.387 97 M HN 0.780 nan 8.290 nan 0.000 0.501 98 Y N 2.061 122.501 120.300 0.233 0.000 2.620 98 Y HA 0.128 4.679 4.550 0.000 0.000 0.330 98 Y C -0.073 175.883 175.900 0.093 0.000 1.186 98 Y CA 0.391 58.658 58.100 0.278 0.000 1.467 98 Y CB 0.371 39.014 38.460 0.305 0.000 1.262 98 Y HN 0.404 nan 8.280 nan 0.000 0.550 99 N N 7.452 125.822 118.700 -0.549 0.000 2.479 99 N HA 0.401 5.141 4.740 0.000 0.000 0.261 99 N C -2.459 172.592 175.510 -0.766 0.000 0.979 99 N CA -2.287 50.456 53.050 -0.511 0.000 0.930 99 N CB 2.016 40.332 38.487 -0.284 0.000 1.172 99 N HN 0.272 nan 8.380 nan 0.000 0.499 100 P HA -0.095 nan 4.420 nan 0.000 0.218 100 P C 0.701 177.885 177.300 -0.193 0.000 1.148 100 P CA 1.271 64.150 63.100 -0.368 0.000 0.822 100 P CB 0.252 31.886 31.700 -0.110 0.000 0.784 101 T N -1.612 112.844 114.554 -0.164 0.000 3.007 101 T HA -0.037 4.313 4.350 0.000 0.000 0.270 101 T C 1.803 176.452 174.700 -0.086 0.000 1.107 101 T CA 1.555 63.598 62.100 -0.095 0.000 1.118 101 T CB -0.831 67.990 68.868 -0.079 0.000 0.889 101 T HN 0.225 nan 8.240 nan 0.000 0.506 102 G N 0.835 109.559 108.800 -0.126 0.000 2.887 102 G HA2 0.059 4.019 3.960 0.000 0.000 0.211 102 G HA3 0.059 4.019 3.960 0.000 0.000 0.211 102 G C 0.468 175.355 174.900 -0.021 0.000 1.152 102 G CA -0.431 44.628 45.100 -0.068 0.000 0.769 102 G HN 0.420 nan 8.290 nan 0.000 0.541 103 K N 1.063 121.443 120.400 -0.034 0.000 2.438 103 K HA 0.106 4.426 4.320 0.000 0.000 0.270 103 K C 0.884 177.518 176.600 0.057 0.000 1.095 103 K CA 0.648 56.974 56.287 0.066 0.000 1.174 103 K CB 0.238 32.784 32.500 0.077 0.000 0.830 103 K HN 0.061 nan 8.250 nan 0.000 0.487 104 A N 3.408 126.273 122.820 0.076 0.000 2.545 104 A HA 0.572 4.892 4.320 0.000 0.000 0.263 104 A C -0.113 177.499 177.584 0.046 0.000 1.202 104 A CA 0.390 52.456 52.037 0.049 0.000 0.959 104 A CB 0.322 19.348 19.000 0.042 0.000 1.124 104 A HN 0.902 nan 8.150 nan 0.000 0.543 105 A N 0.018 122.875 122.820 0.061 0.000 2.415 105 A HA 0.639 4.959 4.320 0.000 0.000 0.294 105 A C -1.130 176.489 177.584 0.057 0.000 1.019 105 A CA -0.139 51.927 52.037 0.048 0.000 0.603 105 A CB 0.554 19.579 19.000 0.042 0.000 1.382 105 A HN 0.684 nan 8.150 nan 0.000 0.483 106 K N -1.715 118.710 120.400 0.042 0.000 2.644 106 K HA 0.750 5.070 4.320 0.000 0.000 0.284 106 K C -0.962 175.656 176.600 0.029 0.000 1.023 106 K CA -0.147 56.160 56.287 0.034 0.000 0.809 106 K CB 1.050 33.564 32.500 0.023 0.000 1.504 106 K HN 2.473 nan 8.250 nan 0.000 0.365 107 C N -0.789 118.525 119.300 0.023 0.000 3.284 107 C HA 0.610 5.070 4.460 0.000 0.000 0.338 107 C C -0.609 174.392 174.990 0.018 0.000 1.237 107 C CA -0.790 58.241 59.018 0.021 0.000 1.276 107 C CB 1.588 29.346 27.740 0.029 0.000 1.601 107 C HN 1.016 nan 8.230 nan 0.000 0.494 108 R N 2.687 123.191 120.500 0.007 0.000 3.039 108 R HA 0.625 4.965 4.340 0.000 0.000 0.336 108 R C 0.652 176.944 176.300 -0.013 0.000 1.258 108 R CA 0.488 56.587 56.100 -0.002 0.000 1.125 108 R CB -0.084 30.211 30.300 -0.009 0.000 1.427 108 R HN 2.361 nan 8.270 nan 0.000 0.588 109 G N 0.927 109.738 108.800 0.017 0.000 2.352 109 G HA2 -0.080 3.880 3.960 0.000 0.000 0.324 109 G HA3 -0.080 3.880 3.960 0.000 0.000 0.324 109 G C -1.431 173.485 174.900 0.026 0.000 1.249 109 G CA -0.470 44.630 45.100 -0.001 0.000 1.053 109 G HN 0.446 nan 8.290 nan 0.000 0.492 110 Y N -1.925 118.299 120.300 -0.126 0.000 2.713 110 Y HA 0.876 5.426 4.550 0.000 0.000 0.335 110 Y C -0.648 175.062 175.900 -0.317 0.000 1.222 110 Y CA -1.567 56.370 58.100 -0.273 0.000 1.061 110 Y CB 0.871 39.217 38.460 -0.189 0.000 1.314 110 Y HN 0.768 nan 8.280 nan 0.000 0.453 111 R N 1.218 121.387 120.500 -0.550 0.000 2.621 111 R HA 0.430 4.770 4.340 0.000 0.000 0.292 111 R C -1.418 174.627 176.300 -0.426 0.000 0.969 111 R CA -0.976 54.783 56.100 -0.568 0.000 0.887 111 R CB 2.720 32.647 30.300 -0.621 0.000 1.180 111 R HN 0.770 nan 8.270 nan 0.000 0.450 112 E N 1.951 122.059 120.200 -0.154 0.000 2.277 112 E HA 0.240 4.590 4.350 0.000 0.000 0.274 112 E C -0.369 176.213 176.600 -0.029 0.000 1.022 112 E CA -0.743 55.635 56.400 -0.037 0.000 0.853 112 E CB 1.325 31.047 29.700 0.036 0.000 1.086 112 E HN 0.222 nan 8.360 nan 0.000 0.397 113 I N 3.563 124.143 120.570 0.018 0.000 2.519 113 I HA 0.138 4.308 4.170 0.000 0.000 0.287 113 I C -2.126 174.010 176.117 0.032 0.000 1.047 113 I CA -2.216 59.118 61.300 0.056 0.000 1.381 113 I CB 0.223 38.266 38.000 0.072 0.000 1.417 113 I HN 0.304 nan 8.210 nan 0.000 0.540 114 P HA 0.012 nan 4.420 nan 0.000 0.267 114 P C -0.512 176.801 177.300 0.022 0.000 1.205 114 P CA -0.376 62.739 63.100 0.024 0.000 0.765 114 P CB 0.245 31.962 31.700 0.028 0.000 0.828 115 E N 2.991 123.199 120.200 0.013 0.000 2.729 115 E HA 0.037 4.387 4.350 0.000 0.000 0.246 115 E C 1.075 177.686 176.600 0.018 0.000 0.984 115 E CA 0.875 57.281 56.400 0.011 0.000 0.951 115 E CB -0.836 28.866 29.700 0.004 0.000 0.914 115 E HN 0.790 nan 8.360 nan 0.000 0.509 116 G N 4.210 113.022 108.800 0.020 0.000 2.162 116 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 116 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 116 G C 0.104 175.032 174.900 0.045 0.000 0.976 116 G CA 0.267 45.386 45.100 0.032 0.000 0.655 116 G HN 0.639 nan 8.290 nan 0.000 0.533 117 N N 0.794 119.521 118.700 0.046 0.000 2.500 117 N HA 0.280 5.020 4.740 0.000 0.000 0.236 117 N C 1.176 176.737 175.510 0.086 0.000 1.022 117 N CA -0.090 52.995 53.050 0.059 0.000 0.935 117 N CB 0.552 39.069 38.487 0.050 0.000 1.147 117 N HN 0.506 nan 8.380 nan 0.000 0.512 118 E N 2.079 122.351 120.200 0.121 0.000 2.204 118 E HA -0.153 4.197 4.350 0.000 0.000 0.194 118 E C 0.898 177.619 176.600 0.202 0.000 0.989 118 E CA 1.022 57.554 56.400 0.220 0.000 0.824 118 E CB 0.415 30.291 29.700 0.293 0.000 0.756 118 E HN 0.454 nan 8.360 nan 0.000 0.477 119 K N 0.943 121.406 120.400 0.105 0.000 2.009 119 K HA -0.171 4.149 4.320 0.000 0.000 0.210 119 K C 1.990 178.639 176.600 0.082 0.000 1.049 119 K CA 1.442 57.765 56.287 0.060 0.000 0.929 119 K CB -0.437 32.083 32.500 0.034 0.000 0.714 119 K HN 0.086 nan 8.250 nan 0.000 0.440 120 A N 0.901 123.771 122.820 0.085 0.000 1.884 120 A HA -0.219 4.101 4.320 0.000 0.000 0.219 120 A C 2.130 179.788 177.584 0.122 0.000 1.197 120 A CA 1.947 54.038 52.037 0.091 0.000 0.637 120 A CB -0.907 18.141 19.000 0.080 0.000 0.827 120 A HN 0.308 nan 8.150 nan 0.000 0.450 121 L N -0.182 121.120 121.223 0.133 0.000 2.127 121 L HA -0.144 4.196 4.340 0.000 0.000 0.211 121 L C 2.211 179.244 176.870 0.270 0.000 1.089 121 L CA 2.602 57.520 54.840 0.130 0.000 0.757 121 L CB -0.548 41.492 42.059 -0.031 0.000 0.899 121 L HN 0.491 nan 8.230 nan 0.000 0.434 122 K N -0.552 120.039 120.400 0.318 0.000 2.025 122 K HA -0.220 4.100 4.320 0.000 0.000 0.207 122 K C 2.416 179.102 176.600 0.145 0.000 1.049 122 K CA 1.380 57.773 56.287 0.178 0.000 0.933 122 K CB -0.158 32.261 32.500 -0.136 0.000 0.714 122 K HN 0.345 nan 8.250 nan 0.000 0.438 123 R N 0.456 121.021 120.500 0.109 0.000 2.070 123 R HA -0.162 4.178 4.340 0.000 0.000 0.232 123 R C 2.159 178.528 176.300 0.114 0.000 1.138 123 R CA 1.585 57.746 56.100 0.103 0.000 0.936 123 R CB -0.496 29.849 30.300 0.074 0.000 0.839 123 R HN 0.248 nan 8.270 nan 0.000 0.429 124 A N 0.695 123.579 122.820 0.106 0.000 1.859 124 A HA -0.233 4.087 4.320 0.000 0.000 0.218 124 A C 2.298 179.887 177.584 0.008 0.000 1.242 124 A CA 2.377 54.431 52.037 0.028 0.000 0.661 124 A CB -1.290 17.778 19.000 0.113 0.000 0.842 124 A HN 0.269 nan 8.150 nan 0.000 0.455 125 V N -0.141 119.850 119.914 0.129 0.000 2.311 125 V HA -0.377 3.743 4.120 0.000 0.000 0.256 125 V C 2.978 179.225 176.094 0.255 0.000 1.077 125 V CA 2.592 65.005 62.300 0.188 0.000 1.067 125 V CB -1.498 30.598 31.823 0.456 0.000 0.659 125 V HN 0.738 nan 8.190 nan 0.000 0.451 126 A N -0.455 122.556 122.820 0.319 0.000 1.855 126 A HA -0.174 4.146 4.320 0.000 0.000 0.215 126 A C 2.260 179.945 177.584 0.168 0.000 1.191 126 A CA 1.853 54.059 52.037 0.281 0.000 0.613 126 A CB -0.411 18.753 19.000 0.273 0.000 0.829 126 A HN 0.441 nan 8.150 nan 0.000 0.442 127 R N -1.439 119.105 120.500 0.073 0.000 2.297 127 R HA 0.244 4.584 4.340 0.000 0.000 0.197 127 R C 1.089 177.343 176.300 -0.076 0.000 0.943 127 R CA 0.808 56.914 56.100 0.010 0.000 1.038 127 R CB 0.191 30.489 30.300 -0.003 0.000 0.957 127 R HN 0.393 nan 8.270 nan 0.000 0.484 128 V N -2.374 117.432 119.914 -0.181 0.000 3.371 128 V HA 0.472 4.592 4.120 0.000 0.000 0.246 128 V C 0.850 176.756 176.094 -0.314 0.000 1.303 128 V CA 0.609 62.711 62.300 -0.329 0.000 1.156 128 V CB 0.684 32.035 31.823 -0.786 0.000 0.929 128 V HN 0.431 nan 8.190 nan 0.000 0.459 129 G N 0.619 109.129 108.800 -0.484 0.000 2.466 129 G HA2 -0.057 3.903 3.960 0.000 0.000 0.316 129 G HA3 -0.057 3.903 3.960 0.000 0.000 0.316 129 G C -3.022 171.488 174.900 -0.650 0.000 1.270 129 G CA -0.752 43.705 45.100 -1.073 0.000 0.982 129 G HN 0.138 nan 8.290 nan 0.000 0.506 130 P HA 0.281 nan 4.420 nan 0.000 0.257 130 P C 0.097 177.369 177.300 -0.048 0.000 1.162 130 P CA 0.147 63.156 63.100 -0.153 0.000 0.762 130 P CB 0.522 32.200 31.700 -0.037 0.000 0.753 131 V N 3.665 123.590 119.914 0.019 0.000 2.667 131 V HA 0.306 4.426 4.120 0.000 0.000 0.308 131 V C 0.465 176.620 176.094 0.102 0.000 1.048 131 V CA -0.473 61.892 62.300 0.108 0.000 0.928 131 V CB 2.060 33.953 31.823 0.118 0.000 1.004 131 V HN 0.340 nan 8.190 nan 0.000 0.444 132 S N 2.569 118.366 115.700 0.163 0.000 2.489 132 S HA 0.600 5.071 4.470 0.000 0.000 0.277 132 S C -0.234 174.394 174.600 0.047 0.000 1.230 132 S CA -0.467 57.804 58.200 0.118 0.000 1.053 132 S CB 1.075 64.409 63.200 0.224 0.000 0.955 132 S HN 0.817 nan 8.310 nan 0.000 0.488 133 V N 0.747 120.641 119.914 -0.032 0.000 2.914 133 V HA 1.027 5.147 4.120 0.000 0.000 0.314 133 V C -0.278 175.758 176.094 -0.096 0.000 1.084 133 V CA -1.257 61.000 62.300 -0.072 0.000 0.963 133 V CB 1.481 33.221 31.823 -0.137 0.000 1.025 133 V HN 0.845 nan 8.190 nan 0.000 0.432 134 A N 4.000 126.776 122.820 -0.072 0.000 2.340 134 A HA 1.011 5.331 4.320 0.000 0.000 0.331 134 A C -0.381 177.159 177.584 -0.074 0.000 1.140 134 A CA -0.525 51.469 52.037 -0.071 0.000 0.801 134 A CB 1.109 20.108 19.000 -0.002 0.000 1.234 134 A HN 1.863 nan 8.150 nan 0.000 0.469 135 I N -2.130 118.389 120.570 -0.085 0.000 3.458 135 I HA 0.608 4.778 4.170 0.000 0.000 0.316 135 I C -1.474 174.592 176.117 -0.085 0.000 1.202 135 I CA -0.993 60.259 61.300 -0.081 0.000 0.929 135 I CB 2.026 39.957 38.000 -0.116 0.000 1.340 135 I HN 0.435 nan 8.210 nan 0.000 0.481 136 D N 1.466 121.808 120.400 -0.097 0.000 2.329 136 D HA 0.665 5.305 4.640 0.000 0.000 0.232 136 D C 0.000 176.149 176.300 -0.253 0.000 1.088 136 D CA -0.240 53.699 54.000 -0.101 0.000 0.835 136 D CB 1.806 42.585 40.800 -0.034 0.000 1.078 136 D HN 0.768 nan 8.370 nan 0.000 0.495 137 A N 2.668 125.294 122.820 -0.323 0.000 2.585 137 A HA 0.107 4.427 4.320 0.000 0.000 0.266 137 A C 1.642 179.107 177.584 -0.198 0.000 1.178 137 A CA 0.293 51.931 52.037 -0.665 0.000 0.966 137 A CB -0.112 18.285 19.000 -1.006 0.000 1.170 137 A HN 0.480 nan 8.150 nan 0.000 0.558 138 S N -0.218 115.434 115.700 -0.080 0.000 2.419 138 S HA 0.010 4.480 4.470 0.000 0.000 0.233 138 S C 0.689 175.322 174.600 0.055 0.000 1.016 138 S CA 0.355 58.551 58.200 -0.006 0.000 0.974 138 S CB -0.636 62.560 63.200 -0.006 0.000 0.786 138 S HN 0.255 nan 8.310 nan 0.000 0.492 139 L N 2.961 124.246 121.223 0.103 0.000 2.483 139 L HA 0.166 4.506 4.340 0.000 0.000 0.275 139 L C 2.011 179.019 176.870 0.230 0.000 1.220 139 L CA 0.813 55.759 54.840 0.177 0.000 0.833 139 L CB 0.161 42.362 42.059 0.238 0.000 1.102 139 L HN 0.453 nan 8.230 nan 0.000 0.490 140 T N -3.623 111.069 114.554 0.231 0.000 2.985 140 T HA -0.083 4.267 4.350 0.000 0.000 0.266 140 T C 1.608 176.546 174.700 0.396 0.000 1.076 140 T CA 0.816 63.077 62.100 0.268 0.000 1.135 140 T CB -0.313 68.787 68.868 0.386 0.000 0.890 140 T HN 0.615 nan 8.240 nan 0.000 0.480 141 S N 0.763 116.715 115.700 0.419 0.000 2.442 141 S HA 0.006 4.476 4.470 0.000 0.000 0.236 141 S C 1.531 176.495 174.600 0.607 0.000 1.007 141 S CA 0.376 58.878 58.200 0.503 0.000 0.965 141 S CB -0.783 62.684 63.200 0.445 0.000 0.773 141 S HN 0.508 nan 8.310 nan 0.000 0.504 142 F N 2.699 122.846 119.950 0.329 0.000 2.123 142 F HA 0.050 4.577 4.527 0.000 0.000 0.289 142 F C 2.574 178.519 175.800 0.241 0.000 1.099 142 F CA 1.236 59.263 58.000 0.044 0.000 1.234 142 F CB -0.621 38.389 39.000 0.018 0.000 1.034 142 F HN 0.083 nan 8.300 nan 0.000 0.479 143 Q N -0.841 119.141 119.800 0.303 0.000 2.268 143 Q HA -0.222 4.119 4.340 0.000 0.000 0.210 143 Q C 1.114 176.976 176.000 -0.231 0.000 0.988 143 Q CA 1.593 57.431 55.803 0.058 0.000 0.883 143 Q CB -0.468 28.000 28.738 -0.450 0.000 0.911 143 Q HN 0.437 nan 8.270 nan 0.000 0.430 144 F N -1.311 118.737 119.950 0.163 0.000 2.647 144 F HA 0.180 4.707 4.527 0.000 0.000 0.300 144 F C 0.296 176.032 175.800 -0.106 0.000 1.106 144 F CA -1.362 56.646 58.000 0.015 0.000 1.313 144 F CB -0.273 38.750 39.000 0.037 0.000 1.007 144 F HN 0.001 nan 8.300 nan 0.000 0.536 145 Y N 1.383 121.559 120.300 -0.207 0.000 2.578 145 Y HA 0.201 4.752 4.550 0.000 0.000 0.339 145 Y C 1.413 177.054 175.900 -0.430 0.000 1.231 145 Y CA 0.512 58.428 58.100 -0.306 0.000 1.461 145 Y CB 0.942 39.084 38.460 -0.530 0.000 1.323 145 Y HN 0.121 nan 8.280 nan 0.000 0.590 146 S N 2.252 117.199 115.700 -1.255 0.000 2.590 146 S HA 0.237 4.707 4.470 0.000 0.000 0.281 146 S C -0.628 173.422 174.600 -0.917 0.000 1.068 146 S CA 0.016 57.688 58.200 -0.879 0.000 1.193 146 S CB 0.038 62.980 63.200 -0.429 0.000 1.040 146 S HN 0.759 nan 8.310 nan 0.000 0.544 147 K N -0.129 119.588 120.400 -1.139 0.000 2.607 147 K HA 0.608 4.928 4.320 0.000 0.000 0.287 147 K C 0.104 176.586 176.600 -0.196 0.000 0.996 147 K CA -0.480 55.518 56.287 -0.481 0.000 0.876 147 K CB 0.795 33.153 32.500 -0.237 0.000 1.496 147 K HN 1.041 nan 8.250 nan 0.000 0.415 148 G N -0.115 108.708 108.800 0.039 0.000 2.796 148 G HA2 -0.144 3.816 3.960 0.000 0.000 0.571 148 G HA3 -0.144 3.816 3.960 0.000 0.000 0.571 148 G C -0.939 174.119 174.900 0.262 0.000 1.370 148 G CA -0.502 44.666 45.100 0.112 0.000 0.856 148 G HN 0.726 nan 8.290 nan 0.000 0.538 149 V N 1.625 121.648 119.914 0.182 0.000 2.372 149 V HA 0.370 4.491 4.120 0.000 0.000 0.261 149 V C 0.674 176.966 176.094 0.330 0.000 1.055 149 V CA -0.245 62.180 62.300 0.207 0.000 0.930 149 V CB 0.359 32.264 31.823 0.136 0.000 1.031 149 V HN 0.788 nan 8.190 nan 0.000 0.479 150 Y N 5.919 126.373 120.300 0.258 0.000 2.652 150 Y HA 0.336 4.886 4.550 0.000 0.000 0.344 150 Y C -0.488 175.632 175.900 0.367 0.000 1.254 150 Y CA 0.111 58.388 58.100 0.295 0.000 1.480 150 Y CB 0.310 38.875 38.460 0.176 0.000 1.345 150 Y HN 0.616 nan 8.280 nan 0.000 0.617 151 Y N 4.378 124.315 120.300 -0.606 0.000 2.165 151 Y HA 0.180 4.730 4.550 0.000 0.000 0.314 151 Y C -2.175 173.451 175.900 -0.456 0.000 1.336 151 Y CA -1.481 56.375 58.100 -0.406 0.000 1.425 151 Y CB 0.436 38.840 38.460 -0.093 0.000 1.294 151 Y HN 0.717 nan 8.280 nan 0.000 0.394 152 D N 5.038 124.824 120.400 -1.025 0.000 2.542 152 D HA 0.218 4.858 4.640 0.000 0.000 0.252 152 D C 0.304 176.190 176.300 -0.689 0.000 1.222 152 D CA -0.368 53.238 54.000 -0.656 0.000 0.895 152 D CB 1.401 42.003 40.800 -0.329 0.000 1.207 152 D HN 0.760 nan 8.370 nan 0.000 0.558 153 E N 1.047 120.887 120.200 -0.601 0.000 2.526 153 E HA -0.045 4.305 4.350 0.000 0.000 0.205 153 E C 0.562 177.068 176.600 -0.157 0.000 1.104 153 E CA 0.619 56.813 56.400 -0.343 0.000 0.899 153 E CB 0.017 29.651 29.700 -0.110 0.000 0.838 153 E HN 0.062 nan 8.360 nan 0.000 0.564 154 S N -0.641 114.972 115.700 -0.145 0.000 2.539 154 S HA 0.142 4.612 4.470 0.000 0.000 0.221 154 S C 0.233 174.814 174.600 -0.032 0.000 0.987 154 S CA -0.634 57.534 58.200 -0.054 0.000 0.929 154 S CB 0.122 63.309 63.200 -0.021 0.000 0.832 154 S HN 0.450 nan 8.310 nan 0.000 0.492 155 c N 3.240 121.803 118.600 -0.061 0.000 2.676 155 c HA 0.330 4.901 4.570 0.000 0.000 0.416 155 c C 0.586 174.680 174.090 0.007 0.000 1.299 155 c CA -0.283 56.044 56.329 -0.004 0.000 2.048 155 c CB -0.385 42.131 42.510 0.010 0.000 2.713 155 c HN 0.434 nan 8.230 nan 0.000 0.624 156 N N 1.397 120.107 118.700 0.017 0.000 2.524 156 N HA 0.228 4.968 4.740 0.000 0.000 0.261 156 N C 0.611 176.134 175.510 0.022 0.000 0.998 156 N CA -0.115 52.946 53.050 0.019 0.000 0.915 156 N CB 1.366 39.861 38.487 0.014 0.000 1.187 156 N HN 0.639 nan 8.380 nan 0.000 0.507 157 S N 1.882 117.601 115.700 0.031 0.000 2.440 157 S HA -0.139 4.331 4.470 0.000 0.000 0.240 157 S C 0.432 175.045 174.600 0.023 0.000 1.014 157 S CA 1.217 59.437 58.200 0.032 0.000 0.980 157 S CB 0.003 63.228 63.200 0.042 0.000 0.775 157 S HN 0.627 nan 8.310 nan 0.000 0.499 158 D N 0.678 121.090 120.400 0.020 0.000 2.339 158 D HA 0.113 4.753 4.640 0.000 0.000 0.217 158 D C 0.292 176.602 176.300 0.016 0.000 1.050 158 D CA 0.183 54.194 54.000 0.018 0.000 0.856 158 D CB -0.072 40.737 40.800 0.016 0.000 0.922 158 D HN 0.204 nan 8.370 nan 0.000 0.518 159 N N 0.706 119.414 118.700 0.013 0.000 2.886 159 N HA 0.177 4.917 4.740 0.000 0.000 0.285 159 N C -1.193 174.318 175.510 0.001 0.000 1.706 159 N CA -0.253 52.801 53.050 0.008 0.000 0.904 159 N CB 0.098 38.588 38.487 0.005 0.000 1.224 159 N HN -0.060 nan 8.380 nan 0.000 0.488 160 L N 1.445 122.673 121.223 0.009 0.000 2.371 160 L HA 0.352 4.692 4.340 0.000 0.000 0.272 160 L C 0.780 177.646 176.870 -0.007 0.000 1.124 160 L CA -0.296 54.546 54.840 0.002 0.000 0.816 160 L CB 0.816 42.892 42.059 0.028 0.000 1.129 160 L HN 0.592 nan 8.230 nan 0.000 0.448 161 N N -1.246 117.444 118.700 -0.016 0.000 1.863 161 N HA 0.033 4.773 4.740 0.000 0.000 0.226 161 N C -0.300 175.238 175.510 0.047 0.000 1.421 161 N CA -0.466 52.577 53.050 -0.012 0.000 0.746 161 N CB 0.221 38.700 38.487 -0.013 0.000 1.059 161 N HN 0.556 nan 8.380 nan 0.000 0.518 162 H N 0.717 119.718 119.070 -0.114 0.000 2.679 162 H HA 0.808 5.364 4.556 0.000 0.000 0.360 162 H C -1.497 173.747 175.328 -0.140 0.000 1.105 162 H CA -0.859 55.109 56.048 -0.134 0.000 1.196 162 H CB 1.854 31.484 29.762 -0.221 0.000 1.636 162 H HN 0.286 nan 8.280 nan 0.000 0.531 163 A N 4.996 127.512 122.820 -0.506 0.000 2.256 163 A HA 0.624 4.944 4.320 0.000 0.000 0.317 163 A C -0.801 176.379 177.584 -0.674 0.000 1.318 163 A CA -0.413 51.377 52.037 -0.413 0.000 0.894 163 A CB 0.274 19.175 19.000 -0.165 0.000 1.165 163 A HN 0.511 nan 8.150 nan 0.000 0.525 164 V N 2.833 122.446 119.914 -0.501 0.000 3.221 164 V HA 0.773 4.893 4.120 0.000 0.000 0.305 164 V C -1.406 174.566 176.094 -0.203 0.000 1.263 164 V CA -0.740 61.300 62.300 -0.433 0.000 1.048 164 V CB 2.183 33.767 31.823 -0.399 0.000 1.203 164 V HN 0.905 nan 8.190 nan 0.000 0.476 165 L N 1.918 123.058 121.223 -0.138 0.000 2.404 165 L HA 0.848 5.188 4.340 0.000 0.000 0.272 165 L C -0.115 176.771 176.870 0.027 0.000 0.980 165 L CA -0.170 54.646 54.840 -0.041 0.000 0.836 165 L CB 0.974 43.020 42.059 -0.020 0.000 1.238 165 L HN 0.753 nan 8.230 nan 0.000 0.408 166 A N 4.217 127.058 122.820 0.035 0.000 2.450 166 A HA 0.544 4.865 4.320 0.000 0.000 0.255 166 A C 0.311 177.991 177.584 0.160 0.000 1.096 166 A CA -0.100 52.001 52.037 0.106 0.000 0.778 166 A CB 0.554 19.568 19.000 0.024 0.000 1.031 166 A HN 0.732 nan 8.150 nan 0.000 0.494 167 V N 2.216 122.279 119.914 0.249 0.000 3.276 167 V HA 0.512 4.632 4.120 0.000 0.000 0.319 167 V C 0.828 177.111 176.094 0.315 0.000 1.476 167 V CA 0.727 63.181 62.300 0.257 0.000 1.097 167 V CB -0.339 31.662 31.823 0.296 0.000 0.988 167 V HN 1.492 nan 8.190 nan 0.000 0.473 168 G N 0.082 109.087 108.800 0.341 0.000 2.323 168 G HA2 0.494 4.455 3.960 0.000 0.000 0.291 168 G HA3 0.494 4.455 3.960 0.000 0.000 0.291 168 G C -1.880 173.228 174.900 0.347 0.000 1.278 168 G CA 0.116 45.346 45.100 0.217 0.000 0.860 168 G HN 0.594 nan 8.290 nan 0.000 0.504 169 Y N -2.395 117.935 120.300 0.050 0.000 2.583 169 Y HA 0.774 5.324 4.550 0.000 0.000 0.330 169 Y C 0.052 175.698 175.900 -0.424 0.000 1.185 169 Y CA -0.469 57.498 58.100 -0.222 0.000 1.107 169 Y CB 0.840 39.072 38.460 -0.379 0.000 1.344 169 Y HN 1.999 nan 8.280 nan 0.000 0.463 170 G N 1.257 109.698 108.800 -0.597 0.000 2.510 170 G HA2 0.556 4.516 3.960 0.000 0.000 0.277 170 G HA3 0.556 4.516 3.960 0.000 0.000 0.277 170 G C -2.316 172.257 174.900 -0.545 0.000 1.223 170 G CA -0.590 44.196 45.100 -0.524 0.000 0.887 170 G HN 0.975 nan 8.290 nan 0.000 0.485 171 I N 0.292 120.777 120.570 -0.141 0.000 2.569 171 I HA 0.408 4.578 4.170 0.000 0.000 0.290 171 I C 0.541 176.790 176.117 0.219 0.000 1.088 171 I CA -0.599 60.750 61.300 0.082 0.000 1.047 171 I CB 2.362 40.366 38.000 0.007 0.000 1.237 171 I HN 0.692 nan 8.210 nan 0.000 0.421 172 Q N 5.051 125.000 119.800 0.248 0.000 2.093 172 Q HA 0.260 4.600 4.340 0.000 0.000 0.234 172 Q C -0.154 175.888 176.000 0.070 0.000 0.988 172 Q CA 0.994 56.873 55.803 0.126 0.000 0.855 172 Q CB 0.393 29.159 28.738 0.046 0.000 1.026 172 Q HN 0.287 nan 8.270 nan 0.000 0.506 173 K N 0.507 120.939 120.400 0.053 0.000 3.000 173 K HA 0.355 4.676 4.320 0.000 0.000 0.239 173 K C 0.006 176.624 176.600 0.029 0.000 1.269 173 K CA 0.424 56.731 56.287 0.033 0.000 1.220 173 K CB 0.281 32.797 32.500 0.026 0.000 1.645 173 K HN 0.698 nan 8.250 nan 0.000 0.423 174 G N 1.278 110.096 108.800 0.031 0.000 2.184 174 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 174 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 174 G C -0.095 174.816 174.900 0.017 0.000 0.975 174 G CA -0.132 44.978 45.100 0.017 0.000 0.642 174 G HN 0.463 nan 8.290 nan 0.000 0.536 175 N N 1.605 120.330 118.700 0.043 0.000 2.439 175 N HA 0.436 5.176 4.740 0.000 0.000 0.249 175 N C 0.289 175.848 175.510 0.082 0.000 1.003 175 N CA -0.430 52.647 53.050 0.046 0.000 0.942 175 N CB 0.858 39.379 38.487 0.057 0.000 1.115 175 N HN 0.128 nan 8.380 nan 0.000 0.505 176 K N 2.696 123.097 120.400 0.001 0.000 2.527 176 K HA 0.006 4.326 4.320 0.000 0.000 0.278 176 K C 0.380 176.977 176.600 -0.005 0.000 0.981 176 K CA 0.428 56.668 56.287 -0.077 0.000 1.009 176 K CB 0.134 32.536 32.500 -0.163 0.000 0.895 176 K HN 0.791 nan 8.250 nan 0.000 0.493 177 H N -0.893 118.081 119.070 -0.160 0.000 2.933 177 H HA 0.402 4.959 4.556 0.000 0.000 0.310 177 H C -1.357 173.861 175.328 -0.183 0.000 1.351 177 H CA -1.061 54.934 56.048 -0.089 0.000 1.137 177 H CB 0.803 30.606 29.762 0.068 0.000 1.853 177 H HN 0.560 nan 8.280 nan 0.000 0.539 178 W N 1.292 122.811 121.300 0.366 0.000 2.499 178 W HA 0.478 5.138 4.660 0.000 0.000 0.320 178 W C -0.332 176.396 176.519 0.348 0.000 1.010 178 W CA -0.823 56.696 57.345 0.290 0.000 1.267 178 W CB 1.473 31.064 29.460 0.218 0.000 1.316 178 W HN 0.304 nan 8.180 nan 0.000 0.431 179 I N 6.170 127.087 120.570 0.579 0.000 2.483 179 I HA 0.033 4.203 4.170 0.000 0.000 0.291 179 I C -0.025 176.336 176.117 0.407 0.000 1.112 179 I CA 0.124 61.692 61.300 0.446 0.000 1.350 179 I CB -0.203 37.995 38.000 0.330 0.000 1.419 179 I HN 0.180 nan 8.210 nan 0.000 0.523 180 I N 7.017 127.800 120.570 0.356 0.000 2.377 180 I HA 0.289 4.459 4.170 0.000 0.000 0.293 180 I C 0.177 176.407 176.117 0.188 0.000 0.987 180 I CA -0.623 60.821 61.300 0.240 0.000 1.185 180 I CB 1.603 39.703 38.000 0.166 0.000 1.341 180 I HN 0.552 nan 8.210 nan 0.000 0.455 181 K N 5.177 125.586 120.400 0.015 0.000 2.240 181 K HA 0.315 4.635 4.320 0.000 0.000 0.271 181 K C -0.613 175.778 176.600 -0.348 0.000 1.018 181 K CA -0.438 55.621 56.287 -0.379 0.000 0.874 181 K CB 1.122 33.425 32.500 -0.328 0.000 1.098 181 K HN 0.533 nan 8.250 nan 0.000 0.458 182 N N 0.785 119.227 118.700 -0.430 0.000 2.477 182 N HA 0.195 4.935 4.740 0.000 0.000 0.284 182 N C -0.574 174.629 175.510 -0.510 0.000 1.182 182 N CA -0.544 52.180 53.050 -0.544 0.000 0.949 182 N CB 1.608 39.604 38.487 -0.819 0.000 1.204 182 N HN 0.509 nan 8.380 nan 0.000 0.526 183 S N -0.070 115.255 115.700 -0.624 0.000 2.624 183 S HA 0.245 4.716 4.470 0.000 0.000 0.246 183 S C -0.329 174.049 174.600 -0.371 0.000 1.072 183 S CA -0.644 57.235 58.200 -0.536 0.000 1.045 183 S CB -0.448 62.319 63.200 -0.720 0.000 0.851 183 S HN 0.544 nan 8.310 nan 0.000 0.480 184 W N 2.316 123.377 121.300 -0.397 0.000 3.194 184 W HA 0.594 5.254 4.660 -0.000 0.000 0.408 184 W C 1.093 177.519 176.519 -0.154 0.000 1.072 184 W CA -0.349 56.788 57.345 -0.346 0.000 1.953 184 W CB -0.627 28.493 29.460 -0.567 0.000 1.091 184 W HN 0.695 nan 8.180 nan 0.000 0.699 185 G N 0.689 109.524 108.800 0.059 0.000 2.663 185 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 185 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 185 G C 0.456 175.446 174.900 0.150 0.000 1.288 185 G CA -0.523 44.630 45.100 0.088 0.000 0.836 185 G HN 0.205 nan 8.290 nan 0.000 0.584 186 E N -0.136 120.142 120.200 0.130 0.000 2.427 186 E HA -0.006 4.344 4.350 0.000 0.000 0.196 186 E C 1.820 178.518 176.600 0.164 0.000 1.028 186 E CA 0.755 57.246 56.400 0.150 0.000 0.864 186 E CB 0.052 29.823 29.700 0.120 0.000 0.813 186 E HN 0.534 nan 8.360 nan 0.000 0.514 187 N N -0.174 118.627 118.700 0.167 0.000 2.336 187 N HA 0.010 4.750 4.740 0.000 0.000 0.189 187 N C -0.150 175.468 175.510 0.181 0.000 1.113 187 N CA -0.294 52.840 53.050 0.139 0.000 0.858 187 N CB 0.272 38.824 38.487 0.107 0.000 0.970 187 N HN 0.124 nan 8.380 nan 0.000 0.471 188 W N 1.170 122.515 121.300 0.075 0.000 2.332 188 W HA 0.470 5.130 4.660 0.000 0.000 0.351 188 W C 1.256 177.832 176.519 0.096 0.000 1.195 188 W CA 0.384 57.785 57.345 0.094 0.000 1.334 188 W CB 0.338 29.895 29.460 0.160 0.000 1.206 188 W HN 0.098 nan 8.180 nan 0.000 0.637 189 G N 2.545 110.527 108.800 -1.364 0.000 2.660 189 G HA2 -0.424 3.536 3.960 0.000 0.000 0.338 189 G HA3 -0.424 3.536 3.960 0.000 0.000 0.338 189 G C -0.183 174.540 174.900 -0.296 0.000 1.336 189 G CA 0.986 45.433 45.100 -1.089 0.000 0.990 189 G HN 0.900 nan 8.290 nan 0.000 0.537 190 N N 1.160 119.856 118.700 -0.006 0.000 2.707 190 N HA 0.378 5.118 4.740 0.000 0.000 0.235 190 N C 0.232 175.846 175.510 0.174 0.000 1.028 190 N CA 0.139 53.228 53.050 0.065 0.000 0.906 190 N CB -0.038 38.519 38.487 0.116 0.000 1.131 190 N HN 0.669 nan 8.380 nan 0.000 0.509 191 K N 1.965 122.450 120.400 0.142 0.000 3.088 191 K HA -0.226 4.094 4.320 0.000 0.000 0.273 191 K C 0.733 177.516 176.600 0.305 0.000 1.111 191 K CA 0.865 57.269 56.287 0.195 0.000 0.803 191 K CB -1.536 31.069 32.500 0.174 0.000 1.226 191 K HN 0.863 nan 8.250 nan 0.000 0.485 192 G N -1.857 107.126 108.800 0.305 0.000 2.234 192 G HA2 -0.329 3.631 3.960 0.000 0.000 0.235 192 G HA3 -0.329 3.631 3.960 0.000 0.000 0.235 192 G C -0.044 174.992 174.900 0.227 0.000 0.997 192 G CA 0.316 45.589 45.100 0.288 0.000 0.623 192 G HN 0.221 nan 8.290 nan 0.000 0.514 193 Y N -0.194 120.254 120.300 0.246 0.000 2.545 193 Y HA 0.839 5.389 4.550 0.000 0.000 0.324 193 Y C 0.604 176.627 175.900 0.204 0.000 1.220 193 Y CA -0.767 57.464 58.100 0.218 0.000 1.290 193 Y CB 1.379 39.926 38.460 0.145 0.000 1.355 193 Y HN 0.319 nan 8.280 nan 0.000 0.516 194 I N 1.206 121.930 120.570 0.257 0.000 2.710 194 I HA 0.289 4.459 4.170 0.000 0.000 0.290 194 I C -2.163 173.915 176.117 -0.066 0.000 1.318 194 I CA -0.853 60.349 61.300 -0.163 0.000 1.045 194 I CB 1.076 38.796 38.000 -0.468 0.000 1.307 194 I HN 0.304 nan 8.210 nan 0.000 0.424 195 L N 7.781 128.945 121.223 -0.098 0.000 2.290 195 L HA 0.491 4.831 4.340 0.000 0.000 0.284 195 L C -0.176 176.774 176.870 0.133 0.000 1.078 195 L CA 0.337 55.217 54.840 0.067 0.000 0.815 195 L CB 1.015 43.011 42.059 -0.105 0.000 1.162 195 L HN 0.539 nan 8.230 nan 0.000 0.435 196 M N 2.608 122.404 119.600 0.326 0.000 2.311 196 M HA 0.576 5.056 4.480 0.000 0.000 0.325 196 M C 0.243 176.836 176.300 0.488 0.000 1.061 196 M CA -0.822 54.737 55.300 0.432 0.000 0.957 196 M CB 1.848 34.708 32.600 0.434 0.000 1.646 196 M HN 0.697 nan 8.290 nan 0.000 0.434 197 A N 3.182 126.259 122.820 0.429 0.000 2.622 197 A HA -0.010 4.310 4.320 0.000 0.000 0.235 197 A C -0.018 177.783 177.584 0.363 0.000 1.013 197 A CA 0.851 53.076 52.037 0.313 0.000 0.765 197 A CB 0.016 19.172 19.000 0.261 0.000 0.921 197 A HN 0.903 nan 8.150 nan 0.000 0.506 198 R N 1.845 122.433 120.500 0.147 0.000 2.599 198 R HA 0.446 4.786 4.340 0.000 0.000 0.295 198 R C 0.658 176.957 176.300 -0.001 0.000 0.963 198 R CA -0.023 56.076 56.100 -0.003 0.000 0.883 198 R CB 0.518 30.474 30.300 -0.574 0.000 1.171 198 R HN 1.012 nan 8.270 nan 0.000 0.450 199 N N 1.248 119.999 118.700 0.086 0.000 2.900 199 N HA -0.178 4.562 4.740 0.000 0.000 0.240 199 N C -0.623 174.900 175.510 0.022 0.000 0.953 199 N CA 0.745 53.817 53.050 0.036 0.000 0.950 199 N CB -0.249 38.211 38.487 -0.045 0.000 1.102 199 N HN 0.489 nan 8.380 nan 0.000 0.593 200 K N 1.786 122.198 120.400 0.021 0.000 3.006 200 K HA 0.126 4.446 4.320 0.000 0.000 0.265 200 K C 0.530 177.162 176.600 0.054 0.000 1.279 200 K CA 0.017 56.272 56.287 -0.055 0.000 1.229 200 K CB -0.590 31.753 32.500 -0.262 0.000 1.555 200 K HN 0.234 nan 8.250 nan 0.000 0.300 201 N N 2.006 120.748 118.700 0.070 0.000 2.754 201 N HA -0.235 4.505 4.740 0.000 0.000 0.248 201 N C -0.585 174.999 175.510 0.124 0.000 1.093 201 N CA 0.793 53.898 53.050 0.093 0.000 0.699 201 N CB -1.038 37.505 38.487 0.094 0.000 1.016 201 N HN 0.641 nan 8.380 nan 0.000 0.552 202 N N -1.654 117.134 118.700 0.147 0.000 2.727 202 N HA -0.198 4.542 4.740 0.000 0.000 0.251 202 N C -0.117 175.491 175.510 0.164 0.000 1.040 202 N CA 1.119 54.259 53.050 0.150 0.000 0.712 202 N CB -1.131 37.417 38.487 0.101 0.000 0.912 202 N HN 0.603 nan 8.380 nan 0.000 0.545 203 A N 0.593 123.553 122.820 0.234 0.000 2.565 203 A HA 0.293 4.613 4.320 0.000 0.000 0.237 203 A C 1.864 179.568 177.584 0.200 0.000 1.053 203 A CA 0.566 52.773 52.037 0.282 0.000 0.755 203 A CB -0.246 19.020 19.000 0.444 0.000 0.980 203 A HN 1.389 nan 8.150 nan 0.000 0.506 204 c N 0.562 119.251 118.600 0.149 0.000 4.167 204 c HA -0.150 4.420 4.570 0.000 0.000 0.293 204 c C 1.616 175.740 174.090 0.057 0.000 1.489 204 c CA 1.002 57.389 56.329 0.095 0.000 2.041 204 c CB -2.524 40.060 42.510 0.123 0.000 1.287 204 c HN 2.798 nan 8.230 nan 0.000 0.791 205 G N -0.232 108.606 108.800 0.064 0.000 2.366 205 G HA2 -0.272 3.688 3.960 0.000 0.000 0.299 205 G HA3 -0.272 3.688 3.960 0.000 0.000 0.299 205 G C 0.461 175.361 174.900 -0.000 0.000 1.020 205 G CA 0.481 45.602 45.100 0.035 0.000 1.026 205 G HN 1.049 nan 8.290 nan 0.000 0.512 206 I N 0.133 120.699 120.570 -0.007 0.000 2.208 206 I HA 0.154 4.324 4.170 0.000 0.000 0.245 206 I C 2.211 178.229 176.117 -0.165 0.000 1.097 206 I CA 2.402 63.637 61.300 -0.110 0.000 1.363 206 I CB 0.058 37.951 38.000 -0.179 0.000 1.051 206 I HN 0.685 nan 8.210 nan 0.000 0.413 207 A N -0.112 122.645 122.820 -0.104 0.000 3.159 207 A HA 0.353 4.673 4.320 0.000 0.000 0.301 207 A C 0.924 178.493 177.584 -0.025 0.000 1.271 207 A CA -0.244 51.743 52.037 -0.085 0.000 0.998 207 A CB -0.787 18.185 19.000 -0.047 0.000 1.101 207 A HN 0.414 nan 8.150 nan 0.000 0.610 208 N N -0.902 117.784 118.700 -0.023 0.000 2.332 208 N HA 0.232 4.972 4.740 0.000 0.000 0.190 208 N C -0.053 175.453 175.510 -0.007 0.000 1.117 208 N CA 0.469 53.516 53.050 -0.005 0.000 0.883 208 N CB 0.530 39.019 38.487 0.003 0.000 1.089 208 N HN 0.355 nan 8.380 nan 0.000 0.480 209 L N 0.244 121.460 121.223 -0.012 0.000 2.928 209 L HA 0.545 4.885 4.340 0.000 0.000 0.318 209 L C -0.955 175.915 176.870 0.000 0.000 1.305 209 L CA -0.272 54.565 54.840 -0.004 0.000 0.756 209 L CB 0.344 42.412 42.059 0.015 0.000 1.155 209 L HN -0.086 nan 8.230 nan 0.000 0.561 210 A N 0.473 123.292 122.820 -0.002 0.000 2.331 210 A HA 0.848 5.168 4.320 0.000 0.000 0.283 210 A C 0.153 177.771 177.584 0.057 0.000 1.142 210 A CA 0.463 52.509 52.037 0.015 0.000 0.812 210 A CB 0.546 19.540 19.000 -0.010 0.000 1.074 210 A HN 0.560 nan 8.150 nan 0.000 0.497 211 S N 0.583 116.347 115.700 0.107 0.000 2.567 211 S HA 0.819 5.290 4.470 0.000 0.000 0.270 211 S C -0.806 173.906 174.600 0.186 0.000 1.152 211 S CA -0.664 57.591 58.200 0.091 0.000 0.835 211 S CB 0.831 64.110 63.200 0.132 0.000 1.115 211 S HN 1.685 nan 8.310 nan 0.000 0.459 212 F N -1.264 118.711 119.950 0.041 0.000 2.626 212 F HA 0.948 5.475 4.527 0.000 0.000 0.311 212 F C -3.179 172.347 175.800 -0.456 0.000 1.088 212 F CA -2.367 55.531 58.000 -0.170 0.000 0.949 212 F CB 1.345 40.285 39.000 -0.099 0.000 1.322 212 F HN 0.488 nan 8.300 nan 0.000 0.461 213 P HA 0.296 nan 4.420 nan 0.000 0.284 213 P C -1.684 175.564 177.300 -0.086 0.000 1.258 213 P CA -0.570 62.152 63.100 -0.630 0.000 0.824 213 P CB 2.021 33.194 31.700 -0.878 0.000 1.038 214 K N 2.580 122.941 120.400 -0.065 0.000 2.240 214 K HA 0.491 4.811 4.320 0.000 0.000 0.271 214 K C 0.244 176.845 176.600 0.001 0.000 1.018 214 K CA -0.397 55.901 56.287 0.019 0.000 0.874 214 K CB 1.224 33.723 32.500 -0.002 0.000 1.098 214 K HN 0.496 nan 8.250 nan 0.000 0.458 215 M N 0.000 119.606 119.600 0.011 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.302 55.300 0.004 0.000 0.988 215 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411